| Sample search results for: ab initio defect |
| 1 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
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Summary: to extended {311} defects is derived from the ab initio energetics. 2 Growth of Si-interstitial clusters... properties of silicon in- terstitial defects are extracted from extensive atomistic simulations using ab... initio total energy calculations. With increasing ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 2 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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Summary: with the ab initio ones; e.g., the formation energies of the 5-7-7-5 defect in graphene obtained from tight... and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 3 | Recent Developments in ab initio Thermodynamics | ||
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Summary: - tice defects. The first fully ab initio study of melting was that of Car and Sugino [1] on silicon... turn briefly to the ab initio treatment of lattice defects. In thermal equilibrium, all crys- tals... calculations on defect concen- trations ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 4 | JOURNAL DE PHYSIQUE Colloque C1, suppl6ment au no 3, Tome 48, mars 1987 | ||
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Summary: ,University of Missouri, Colombia, MO 65211, u.S.A. Resume - Les techniques ab initio de mecanique quantique moleculaire... reseau normal et la configuration en presence du defaut. ABSTRACT The techniques of ab initio molecular... . See Fig. 2. #12;THE CALCULATIONS All of the water cluster calculations ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 5 | Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec- | ||
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Summary: . T. Bucko, L. Benco, J. Hafner, Defective sites at the (001) surface of mordenite. Ab- initio study... . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 6 | Materials Science and Engineering A309310 (2001) 129132 Point defect interaction with dislocations in silicon | ||
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Summary: , and I3, re- spectively. The ab initio formation energies of these defects are presented in the Table 1... a combination of zero-temperature ab initio total energy calculations with finite temperature free... - bination of ab initio calculations ... |
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Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 7 | hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold | ||
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Summary: with previous ab initio calculations from Lento et al., predicting 6 #12;Direction Ed (eV) Defect dF P (a0) C... stability of defects found with static ab initio calculations. We have determined the average Ed on both C... hal-00170874,version1-10Sep2007 report number ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 8 | Dipole moment of water molecules in narrow pores Christoph Dellago a, Mor M. Naor b | ||
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Summary: , University of Iowa, Iowa City, IA 52242, USA Abstract We use ab initio molecular dynamics simulation... phase. Here we use density functional theory based ab initio molecular dynamics simulation to calculate... in the interior of a narrow pore taken from our ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 9 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 10 | c-IGZO4 by Vienna Ab-initio Simulation Package | ||
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Summary: c-IGZO4 by Vienna Ab-initio Simulation Package InO2 GaZnO2 Experimental and Theoretical Study... stoichiometry (i.e. oxygen vacancy, charge density & charge traps ) Ab-initio calculations -simulation of c... by quantum calculations. Defect of oxygen in the structure enhances conductivity and decreases the mobility |
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Source: Dalang, Robert C. - Section de Mathématiques, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Mathematics |
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| 11 | A topological point defect regulates the evolution of extended defects in irradiated silicon | ||
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Summary: in the Vienna ab initio simulation pack- age VASP .25,26 The isolated bond defects are modeled in 980 atom... A topological point defect regulates the evolution of extended defects in irradiated silicon... and annihilation of atomic-scale bond defects dominate ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 12 | Detection and Visualization of Anomalous Structures in Molecular Dynamics Simulation Data | ||
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Summary: used ground state energy and elec- trostatic potential to find defects in lattice. [18, 6] use ab-initio... . We examine datasets generated from ab-initio simulations of atom systems. The data has both... simulation exercise based on ab- initio calculations for various systems. The data ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 13 | University of Washington Department of Physics June 6 June 11 | ||
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Summary: James Vary, Iowa State University 10:20 AM C-421, PAT Recent Progress and New Challenges in Ab Initio... of Arizona 10:00 AM C-421, PAT Ab Initio Shell Model: With and Without a Core INT Seminar Pieter Maris, Iowa... Laboratory 10:00 AM C-421, PAT Ab-Initio Calculation of Confined ... |
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Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 14 | List of Figure Captions Figure 1. Comparison of the density of states as a function of energy obtained ab initio to the density of | ||
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Summary: obtained ab initio to the density of states for a parabolic approximation to the valence and conduction... ) regimes. The dashed lines corresponds to EF using the ab initio density of states, the solid lines... temperature dependencies of the Fe defect level, ET, in the gap. Dotted line ... |
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Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 15 | 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 | ||
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Summary: 9 July 1999 Z .Chemical Physics Letters 307 1999 453462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab ... |
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Source: Zhang, John Z.H. - Department of Chemistry, New York University |
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Collection: Chemistry |
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| 16 | VOLUME 82, NUMBER 12 P H Y S I C A L R E V I E W L E T T E R S 22 MARCH 1999 Hydrogen Flip Model for Light-Induced Changes of Amorphous Silicon | ||
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Summary: . These ab initio cal- culations predicted defect energies that were within 0.05 0.12 eV of the tight... the low density of dangling bond (D0 ) defects. Infrared ab- sorption [4] and x-ray photoemission [5] find... these tight-binding results by performing ab ... |
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Source: Biswas, Rana - Ames Laboratory |
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Collection: Materials Science |
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| 17 | Linking of Atomistic Modeling to Macroscopic Behavior for Front End Processes | ||
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Summary: including abinitio calculations based on density func tional theory (DFT), abinitio or semi... the results of ab initio or TB calculations can be used directly as a source of parameters for continuum... ] calculated BIC formation energies via abinitio methods. By using those ... |
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Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 18 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
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Summary: EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 19 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
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Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ... |
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Source: Boston University, Center for Nanoscience and Nanobiotechnology |
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Collection: Materials Science |
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| 20 | Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft | ||
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Summary: coefficients and point defect thermokinetic data in the technologically important Ni-Cr-Fe system. Ab initio... , vibrational frequencies and defect formation enthalpies for the Ni-Cr and Ni-Fe systems. While some ab initio... : Title: Ab ... |
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Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group |
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Collection: Fission and Nuclear Technologies ; Materials Science |
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| 21 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 22 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio calculations (DFT, RPA) ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 23 | Embedded-atom potential for B2-NiAl School of Computational Sciences, George Mason University, Fairfax, Virginia 22030 | ||
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Summary: . This value compares well with previous ab initio calculations and, in combination with other point-defect... for the intermetallic compound B2-NiAl by fitting to both experimental properties and ab initio data. The ab initio data... of these ... |
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Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 24 | VOLUME 83, NUMBER 24 P H Y S I C A L R E V I E W L E T T E R S 13 DECEMBER 1999 Direct Molecular Dynamic Simulation of Light-Induced Structural Change | ||
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Summary: -Se. Second, previous ab initio molecular dynamic (MD) calculations [7] yielded too many coordination defects... by combination of a lattice random walk and ab initio molecular dynamic (MD) simulation. The static structure... interatomic forces and their sensitivity to occupation changes. ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 25 | Spectroscopic imaging of electron energy loss spectra using ab initio data and function field visualization | ||
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Summary: .72.J- Keywords: EELS ELNES Spectral imaging Ab initio Si defect a b s t r a c t We have devised... Spectroscopic imaging of electron energy loss spectra using ab initio data and function field... a technique for spectral imaging using accurate ab ... |
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Source: Pennycook, Steve - Materials Science and Technology Division, Oak Ridge National Laboratory |
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Collection: Materials Science |
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| 26 | Application of local-spin-density approximation to a-Si and tetrahedral a-C P. A. Fedders | ||
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Summary: of the electron states is essential to describe these states. We offer an ab initio calculation of a well... level ab initio study rather than the local-density approximation LDA , which is the common choice... accurate local basis ab initio molecular-dynamics MD ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 27 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 28 | Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2 | ||
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Summary: dependent free energies, and point defect properties have been derived from ab initio calculations. The com... Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 29 | Classical potentials and ab initio comparison in the determination of threshold | ||
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Summary: Classical potentials and ab initio comparison in the determination of threshold displacement... molecular dynamics and ab initio calculations, we have determined threshold displacement energies in cubic... compared empirical potential methods and ab initio method, ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 30 | Dynamic Classification of Defect Structures in Molecular Dynamics Simulation Data | ||
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Summary: and distinct defects. Ab initio relaxations and MD simulations are fre- quently used to discover stable defect... of molecules. In ICDM, 2002. [2] S.J. Clark and G.J. Ackland. Ab initio calculation of the self interstitial... Dynamic Classification of ... |
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Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 31 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 32 | Vacancy-Hydrogen Complexes in Germanium B. J. Coomer , P. Leary , M. Budde , B. Bech Nielsen , | ||
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Summary: the relaxed structures. Key words: Ge, H, vacancy, complexes, Ab Initio theory Introduction The tendency... and deuteron implanted Ge. The acceptor and donor levels of the VH defects are derived semi-empirically from... of the local vibrational modes. We discuss the results of infrared experiments on ion-implanted Ge and ... |
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Source: Jones, Robert - School of Physics, University of Exeter |
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Collection: Materials Science |
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| 33 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 34 | Surface Science Letters The structure of higher defective ZnO10110 | ||
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Summary: structure of clean and defective ZnO(1 0 11 0) have been studied using ab initio plane wave density... defects in the second layer of the material [4]. Simulation of the material by ab initio calculations... Surface Science Letters The structure of higher ... |
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Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
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Collection: Materials Science |
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| 35 | Many-Body Potential for Point Defect Clusters in Fe-C Alloys Timothy T. Lau,1 | ||
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Summary: - tal and ab initio data, including 2C-containing defects. Energies reported for Fe3C and C interstitial... formation energies for defects that were determined by our ab initio calculations [2] and included... or identified previously via ab ... |
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Source: Van Vliet, Krystyn J. - Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT) |
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Collection: Materials Science |
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| 36 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 37 | Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo | ||
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Summary: by an ab initio force-matching method, with a large set of configurations of the defects, and therefore... was developed by using an ab initio force-matching method [26]. This potential was then used to study defect... ABSTRACT A new multiscale concept is formulated ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 38 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 39 | Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals | ||
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Summary: by ab-initio simulations. Keywords: Diffusion; Molecular dynamics simulation; Quasicrystals 1... energies, stresses and forces on individual atoms are calculated by quantum-mechanical ab-initio methods... . All ab-initio calculations in this work are carried out with VASP [57], using the Projector Augmented |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 40 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
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Summary: hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 41 | Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations | ||
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Summary: , Ab initio molecular-dynamics study of defects on the reconstructed Si(001) surface, Physical Review... is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ... |
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Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Computer Technologies and Information Sciences |
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| 42 | 11/13/2007 1 Multiscale Physics | ||
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Summary: Surface Plasma Edge Plasma Core Material Bulk Ab initio; MD KMC DD Rate Theory FEM VFTRIM; REDEP HEIGHTS... -Cr Dislocation loops #12;1st NN change (%) FeCr I +0.53 FeCr II -0.32 Ab-initio -0.29 (LCAO) Ab-initio -0... .08% contraction Cr Cr concentration 1.8% FeCr II potential in reasonable agreement with ... |
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Source: Fusiongnition Research Experiment (FIRE) |
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Collection: Plasma Physics and Fusion |
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| 43 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
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Summary: Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... AND LATTICE DEFECTS IN . . . PHYSICAL REVIEW B 63 224106 224106-5 #12;with ab initio and TB calculations... a traditional scheme. Excellent agreement is observed between ... |
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Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 44 | Ab initio derived kinetic Monte Carlo model of H2 desorption from Si,,100...-2 1 Michelle R. Radeke and Emily A. Carter* | ||
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Summary: 2 1. 55 4651Ab initio DERIVED KINETIC MONTE CARLO MODEL . . . #12;defect migration occurs too... Ab initio derived kinetic Monte Carlo model of H2 desorption from Si,,100...-2 1 Michelle R. Radeke... Hilgard Avenue, Los Angeles, California 90095-1569 Received 12 August 1996 Using an ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 45 | Automating first-principles phase diagram calculations | ||
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Summary: expansion construction MAPS Monte Carlo Simulations Emc2 (MIT Ab-initio Phase Stability Code) (Easy Monte... Carlo Code) Lattice geometry Ab-initio code parameters Ab-initio code Thermodynamic quantities Phase... states Array of processors MAPS Lattice geometry Ab-initio code parameters Alloy theory "Engine" ... |
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Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University |
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Collection: Materials Science |
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| 46 | Scanning tunneling microscopy of defect states in the semiconductor Bi2Se3 S. Urazhdin, D. Bilc, S. H. Tessmer, and S. D. Mahanti | ||
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Summary: . First, we performed ab initio calculations in the full po- tential relativistic linearized augmented... conduction states, bringing the latter down below the bulk conduction-band minimum. Ab initio calculations... Scanning tunneling microscopy of defect states in the semiconductor Bi2Se3 ... |
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Source: Tessmer, Stuart - Department of Physics and Astronomy, Michigan State University |
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Collection: Materials Science ; Physics |
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| 47 | MLS Scientific Publication Scientific Themes: Atmospheric Chemistry, Submillimeter Spectroscopy. | ||
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Summary: agree well with ab initio values for the cis-cis conformer, a five-membered ring formed... by intramolecular hydrogen bonding. The small, positive inertial defect, = 0.075667(60) amu °A2 , and lack of any |
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Source: Waliser, Duane E. - Water and Carbon Cycles Group, Jet Propulsion Laboratory |
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Collection: Geosciences |
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| 48 | Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin* | ||
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Summary: calculations for several defect complexes and compares them with the ab initio energies reported by Woodward et... by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were... and theoretical, have ... |
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Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 49 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
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Summary: A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab initio data, generated in this study using the Full Potential Augmented Plane... . Results of these calculations are compared with experimental and ab ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 50 | Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations | ||
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Summary: of three-fold defects in our ab initio calculations decreases with increasing Al composition for the five... Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 51 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 52 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 53 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
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Summary: . The second is the ab initio-based atom-centered density matrix propagation (ADMP) method. Proton Diffusion... carbon nanotubes. Ab Initio Molecular Dynamics Actual chemical bonding characteristics are com- pletely... overcome these limitations. Recently, researchers have developed a novel ... |
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Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
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Collection: Chemistry |
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| 54 | Phys. Rev. Lett. 77 (1996) 699 c fl The American Physical Society. | ||
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Summary: accounted for more than 99 % of all defects produced. For vacancies, our ab initio calculations revealed... prevented us from studying interstitials using ab initio methods. Since defect migration occurs... of Technology, FIN02150 Espoo, Finland (July 13, 1996) We ... |
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Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki |
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Collection: Physics |
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| 55 | Elastic constants of defected and amorphous silicon with the environment-dependent interatomic potential | ||
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Summary: a metastable defect, also agrees with the ab initio result.52 We also note in passing that a bond defect... . Cargoni et al.58 examined the bond defect with tight-binding molecular dynamics (TBMD) and ab initio... Calculated from Cij (Ref. 40). d ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Mathematics |
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| 56 | Ab initio study of the structural stability of TiSi2 compounds Laboratoire de Thermodynamique et Physico-Chimie Mtallurgiques, BP 75, | ||
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Summary: point defects are not likely TABLE I. Ab initio results for TiSi2: columns 35: lattice parameters... Ab initio study of the structural stability of TiSi2 compounds C. Colinet Laboratoire de... structural properties of TiSi2 we calculated by means of an ab ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 57 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
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Summary: Mesoscopic Ab-initio / Continuum PN Model MD Simulations Peierls Stress Core Structure Mobility Dislocation-defect... clusters and nano-scale precipitates with an approach that links ab initio calculations near the defect... -planar cleavage of the steels, accounting for local chemistry. ... |
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Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
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Collection: Materials Science |
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| 58 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 59 | Particle Size Dependence of the Ionic Diffusivity | ||
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Summary: on the nanoscale. KEYWORDS Batteries, diffusion, nano, ab initio T he benefit of nanosizing materials on bulk... crossover possible. For LiFePO4, we used ab initio density functional theory in the GGA+U approximation... -4127 #12;tional theory as implemented in the Vienna Ab ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT) |
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Collection: Mathematics |
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| 60 | 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228 | ||
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Summary: , but on a substituted disordered form of PA!). We report here ab initio calculations up through N = 49 (C,,H ,& and show... developed a new ab initio quantum mechanical program (PS-GVB/NLO) [1l- 131which allows predictions... of hyperpolarizabilities for large molecules IO-20 times faster than previ- ... |
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Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Materials Science |
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| 61 | i#######i#### #########i# | ||
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Summary: SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ice basal surface: Ab initio molecular dynam ics study T... of ice is studied by ab ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 62 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
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Summary: ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP08... Cl- i - i i i . Solute ions at the ice basal surface: Ab initio molecular dynam- ics study... surface of ice is studied by ab initio ... |
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Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
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Collection: Physics |
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| 63 | First-principles study of constitutional and thermal point defects in B2 PdIn | ||
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Summary: . defects: point defects; E. ab initio calculations; E. defects: theory 1. Introduction The intermetallic... in the highly-efficient Vienna ab initio simulation package (VASP) [28,29]. We employed the local density... First-principles study of ... |
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Source: Chen, Long-Qing - Department of Materials Science and Engineering, Pennsylvania State University |
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Collection: Materials Science |
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| 64 | THEORY OF GOLDHYDROGEN COMPLEXES A Resende 1 , J Goss 1 , P R Briddon 2 , S | ||
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Summary: Department of Mathematics, University of Lulea, Lulea, S97187, Sweden Keywords: ab initio theory, Si, Au... acceptor level. Method Ab initio spinpolarised local density functional cluster theory (AIMPRO) was used... 's theorem are combined to discuss the donoracceptor levels of the ... |
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Source: Ferreira-Resende, António - School of Physics, University of Exeter |
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Collection: Materials Science |
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| 65 | Point defects in NiAl: The effect of lattice vibrations A. Y. Lozovoi | ||
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Summary: and ab initio data for the Ni-Al system and was shown to reproduce various phonon and point defect... VNi is pre- dicted to be the structural defect by all ab initio calculations, FIG. 7. The difference... supported by several ab ... |
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Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
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Collection: Materials Science |
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| 66 | A STUDY OF RANDOMNESS IN FRACTURE OF CARBON NANOTUBES USING ATOMISTIC SIMULATION | ||
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Summary: .22 0.8 ~ 2.0 NA (Hernandez et al. 1998) Ab initio calculation. Modulus depends on chiralities. NA 0... .50 ~ 0.82 0.6 ~ 1.4 Infinitea (Sanchez-Portal et al. 1999) Ab initio calculation. Very little dependence... ). "Ab initio structural, elastic, and vibrational ... |
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Source: Bhattacharya, Baidurya - Department of Civil Engineering, Indian Institute of Technology, Kharagpur |
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Collection: Engineering |
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| 67 | Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang | ||
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Summary: : molecularsubstitution,substitutionpattern,andmolecular orientation on the Si(111) surface. Ab initio quantum chemical... ). To validate the force field for alkyl/Si(111), ab initio quantum chemical (QC) calculations were carried out... in these simulations. Ab initio ... |
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Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle |
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Collection: Materials Science |
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| 68 | Annu. Rev. Mater. Res. 2005. 35:167207 doi: 10.1146/annurev.matsci.35.101503.091652 | ||
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Summary: that the extension of the ab initio thermodynamic formalism, combined with the theory of point defects in Ni... 2005 by Annual Reviews. All rights reserved THE OXIDATION OF NiAl: What Can We Learn from Ab Initio... Alx , based on ab initio ... |
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Source: Alavi, Ali - Department of Chemistry, University of Cambridge |
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Collection: Chemistry |
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| 69 | COSIRES '96 conference paper, accepted for publication in Rad. Eff. & Def. in Sol. Hillock formation on ionirradiated graphite surfaces | ||
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Summary: the formation of the smallscale defects, and ab initio calculations to study the stability and electronic... limitations prevented us from studying interstitials using ab initio methods. Since defect migration occurs... treats the inter plane interactions in ... |
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Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki |
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Collection: Physics |
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| 70 | www.sciencemag.org/cgi/content/full/312/5777/1199/DC1 Supporting Online Material for | ||
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Summary: , which are in an excellent agreement with the results obtained from ab initio calculations. At the same... time, the DFTB method being computationally less expensive than the ab initio approach, makes... and experiences deformation, but no visible crystallographic defects appear. This ... |
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Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki |
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Collection: Materials Science |
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| 71 | VOLUME 88, NUMBER 7 P H Y S I C A L R E V I E W L E T T E R S 18 FEBRUARY 2002 Ab Initio Investigations of Lithium Diffusion in Carbon Nanotube Systems | ||
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Summary: ? Which defects help or hinder the diffusion process? To investigate these issues, we performed ab initio... VOLUME 88, NUMBER 7 P H Y S I C A L R E V I E W L E T T E R S 18 FEBRUARY 2002 Ab Initio... nano- tube exteriors and interiors. Our ab ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 72 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 73 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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|
Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 74 | Thermodynamics of mixing in MgSiO3Al2O3 perovskite and ilmenite from ab initio calculations | ||
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Summary: Thermodynamics of mixing in MgSiO3Al2O3 perovskite and ilmenite from ab initio calculations D... 2010 Accepted 15 April 2010 Available online 20 May 2010 Editor: L. Stixrude Keywords: ab initio double... of ab initio calculations applied to a set of supercell ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 75 | Interactions of Defects and Domain Walls in LiNbO Insights from Simulations | ||
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Summary: of point defects and domain walls using density functional theory (DFT) are carried out using the Vienna Ab... Interactions of Defects and Domain Walls in LiNbO 3 Insights from Simulations This article has... Search Collections Journals About Contact us My IOPscience #12;Interactions of Defects and Domain ... |
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|
Source: Gopalan, Venkatraman - Department of Materials Science and Engineering, Pennsylvania State University |
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|
Collection: Materials Science |
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| 76 | The structural properties of transition metal hydrogen complexes in silicon | ||
|
Summary: of several substitutional transition-metal impurities complexed with hydrogen. Key words: Ab initio theory... , the stretch mode frequencies for the AB AuH defect were 151.0 and 156.4 cm higher than the Pt analogue. 3... the direction. Au shows a similar structure, with a weaker JT distortion. For the TM-H ... |
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|
Source: Ferreira-Resende, António - School of Physics, University of Exeter; Jones, Robert - School of Physics, University of Exeter |
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|
Collection: Materials Science |
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| 77 | Mechanically induced defects and strength of BN nanotubes Holger F. Bettinger,1,* Traian Dumitrica,2 | ||
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Summary: tension in boron nitride nanotubes. The formation energies of the dipoles are then evaluated by ab initio... to any other atomic rearrangements. For a more accurate evaluation, we then perform ab initio quantum me... CNTs. The ab initio computations reported here ... |
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Source: Dumitrica,Traian - Department of Mechanical Engineering, University of Minnesota |
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Collection: Materials Science |
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| 78 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
|
Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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|
Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 79 | PHYSICAL REVIEW B 83, 054204 (2011) Influence of CH2 content and network defects on the elastic properties of organosilicate glasses | ||
|
Summary: theoretically at the ab initio level due to the large model sizes necessary to realistically describe amorphous... topology, which limits the model search space. Previous ab initio studies of OSG have focused... the data in Table I, the DFTB- calculated properties correspond very well to previous ... |
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Source: |
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Collection: Materials Science |
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| 80 | Radiation defects by Xe ion implantation and self-interstitial clusters evolution in molybdenum Sergey V. Starikov1 | ||
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Summary: was developed. A defect self- organization after Xe bombardment was observed. Ab-initio calculations... by ab-initio and MD-simulation with new potential were carry out. The potential reproduce a defect... Xe+ ion bombardment was investigated using ab-initio and classical molecular ... |
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|
Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 81 | Local Modification and Characterization | ||
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Summary: investigations on 200 eV and 1.5 keV Ar+ ion-induced defects. From first principle ab initio calculations... the Fourier projection-slice theorem. Details on the ab initio calculations for the different defect... . . . . . . . . . . . . . . . . . . . . . 49 4.4.1 ... |
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Source: Schönenberger, Christian - Institut für Physik, Universität Basel |
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Collection: Physics ; Materials Science |
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| 82 | Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2, | ||
|
Summary: and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ... |
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|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 83 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
|
Summary: agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ... |
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|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
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Collection: Physics ; Materials Science |
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| 84 | Highly optimized tight-binding model of silicon Thomas J. Lenosky, Joel D. Kress, Inhee Kwon, and Arthur F. Voter | ||
|
Summary: used ab initio results for point defect energies. We also fit to experimental data on Gru... careful calculations of point defect energies would match ab initio values. We also made fine adjustments... especially sensitive to the energies assigned to point ... |
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|
Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University |
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Collection: Materials Science |
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| 85 | Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1 | ||
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Summary: Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1 and Scott T. Dunham2 1... bound F complexes, since ab-initio calculations give a migration barrier of only 0.7-1.3 eV, which... and shift toward the surface. RESULTS The analysis is split into two sections. First, the ab-initio results |
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|
Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
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|
Collection: Materials Science |
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| 86 | INSTITUTE OF PHYSICS PUBLISHING NANOTECHNOLOGY Nanotechnology 16 (2005) 555566 doi:10.1088/0957-4484/16/4/037 | ||
|
Summary: . 62.9 0.833.02 0.68 NA [31] Atomistic simulation and ab initio calculation, w/o defects. 4050 1.0 0... [18] Ab initio calculation. Modulus depends on chiralities. NA 0.500.82 0.61.4 Infinitea [19] Ab... -Portal D et al 1999 Ab ... |
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|
Source: Bhattacharya, Baidurya - Department of Civil Engineering, Indian Institute of Technology, Kharagpur |
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|
Collection: Engineering |
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| 87 | First-principles model study of the phase stabilities of dilute Fe-Cu alloys: Role of vibrational free energy | ||
|
Summary: structural phase transitions, as shown, for example, in Refs. 1113. The main goal of the present ab initio... of each phase. II. COMPUTATIONAL SETUP For most of the ab initio calculations in our paper we used... the Vienna ab initio simulation package VASP with the ... |
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|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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|
Collection: Physics ; Materials Science |
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| 88 | VOLUME 84, NUMBER 3 P H Y S I C A L R E V I E W L E T T E R S 17 JANUARY 2000 Stability of Si-Interstitial Defects: From Point to Extended Defects | ||
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Summary: of extended interstitial defects are extracted from extensive tight-binding and ab inito local density... the ab initio total-energy and molecu- lar-dynamics program VASP (Vienna ab initio simulation program... -Interstitial Defects: From Point to ... |
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|
Source: Wilkins, John - Department of Physics, Ohio State University |
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Collection: Materials Science ; Physics |
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| 89 | Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core | ||
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Summary: Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 90 | Connecting atomistic and experimental estimates of ideal strength C. R. Krenn,1,3, | ||
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Summary: and molybdenum are 2550 % above the values predicted by recent ab initio density-functional calculations... ,2 Since the elastic limit is a property of the infinite, periodic lattice, it can be com- puted ab initio... . Surprisingly, however, the values reported are sub- stantially above recent ... |
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Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
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Collection: Materials Science |
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| 91 | I4 IN SILICON: CORRELATION WITH EXPERIMENT B. J. Coomer, J. P. Goss, and R. Jones | ||
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Summary: Tyne NE1 7RU, UK Ab initio methods are employed in this study of the properties of the self... .47 respectively), in agreement with previous ab initio calculations17 . In particular, the bond angle distortions... -interstitial aggregate, I4 in silicon. Our calculations show the defect to ... |
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|
Source: Jones, Robert - School of Physics, University of Exeter |
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Collection: Materials Science |
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| 92 | Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean | ||
|
Summary: to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ... |
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|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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|
Collection: Chemistry ; Geosciences ; Materials Science |
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| 93 | Ab initio study of ground-state properties of the Laves-phase compound ZrMn2 Xing-Qiu Chen,1 W. Wolf,2 R. Podloucky,1 P. Rogl,1 and M. Marsman3 | ||
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Summary: encouraged by our ab initio results. An appropriate description of point defects is based on the ordered... Ab initio study of ground-state properties of the Laves-phase compound ZrMn2 Xing-Qiu Chen,1 W... 15 April 2005; published 25 August 2005 By an ab ... |
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|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 94 | Can photo excitations heal defects in carbon nanotubes? Yoshiyuki Miyamoto a,*, Savas Berber b | ||
|
Summary: changes that may be induced by electronic excitations. The study was performed within the ab initio time... in ground state ab initio MD simulations, and necessitates very large computer resources to cover... bond characteristic. We should emphasize that in contrast to conventional ab ... |
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|
Source: Tománek, David - Department of Physics and Astronomy, Michigan State University |
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Collection: Materials Science |
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| 95 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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|
Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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|
Collection: Biotechnology |
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| 96 | Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in | ||
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Summary: Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... their physical properties, can be determined accurately by ab ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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|
Collection: Materials Science |
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| 97 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 98 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
|
Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 99 | Otto F. Sankey This volume honors Otto F. Sankey, Regents | ||
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Summary: edition of FIREBALL, a local orbital, ab initio density functional code to compute the electronic... WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Dedication #12;he carried out one of the first ab initio... at Urbana-Champaign, with John Dow in the theory of defects in semiconductors, ... |
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Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
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Collection: Materials Science ; Physics |
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| 100 | MATERIALS SCIENCE AND ENGINEERING SEMINAR SERIES | ||
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Summary: , Las Vegas, NV "Defect-Induced Decomposition in Shocked Energetic Materials: Ab Initio Study" Friday |
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Source: Rubloff, Gary W. - Institute for Systems Research, University of Maryland at College Park |
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Collection: Materials Science |
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