| Sample search results for: ab initio atomistic |
| 1 | The universal interface for testing atomistic potentials | ||
|
Summary: with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) · ab-initio code (VASP... A tool applicable to quickly evaluate basic properties from classical interatomic potentials and ... |
|||
|
Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS) |
|||
|
Collection: Engineering |
|||
| 2 | Erratum: Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect [Phys. Rev. B 77, 125424 (2008)] | ||
|
Summary: + 12 f dh 2 8 We used the flexoelectric constants values estimated by one of us3 from ab initio... 2 . We note that the flexoelectric constants values from ab initio calculations are three orders... of such a large discrepancy between the ab initio calculations3 and ... |
|||
|
Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
|||
|
Collection: Materials Science ; Engineering |
|||
| 3 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
|
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 ... |
|||
|
Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
|||
|
Collection: Materials Science |
|||
| 4 | Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force | ||
|
Summary: /continuum coupling. A reference cited frequently is the Macroscopic, Atomistic, Ab-initio Dynamics (MAAD) [2... Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force Jacob Fish... A concurrent Atomistic to Continuum (AtC) coupling method is presented in this paper. The ... |
|||
|
Source: Fish, Jacob - Departments of Civil and Environmental Engineering & Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute |
|||
|
Collection: Engineering |
|||
| 5 | Acoustic modes in metallic nanoparticles: atomistic versus elasticity modeling Nicolas Combe | ||
|
Summary: NPs. The validity of the EAM potential for a 10 atoms NP is arguable and we admit that an ab-initio... Acoustic modes in metallic nanoparticles: atomistic versus elasticity modeling Nicolas Combe CNRS... by elasticity theory and atomistic simulation based on the Embedded Atom Method, we first show |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 6 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
|
Summary: -workers,22,23 dubbed "macroscopic atomistic ab initio dynamics" (MAAD), couples FEM with an atomistic region... from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 7 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
|
Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 8 | Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1 | ||
|
Summary: properties of silicon in- terstitial defects are extracted from extensive atomistic simulations using ab... range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ... |
|||
|
Source: Wilkins, John - Department of Physics, Ohio State University |
|||
|
Collection: Materials Science ; Physics |
|||
| 9 | Mechanical engineering Department Seminar | ||
|
Summary: -functional-theory based ab initio, classical molecular dynamics, and kinetic Monte Carlo simulations), which are aug... of mechanical deformation. The results are based on primarily atomistic simulations (density |
|||
|
Source: Cleveland, Robin - Department of Aerospace and Mechanical Engineering, Boston University |
|||
|
Collection: Engineering |
|||
| 10 | Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation | ||
|
Summary: an externally applied stress is obtained by integrating the local atomistic information derived from ab initio... -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular ... |
|||
|
Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles |
|||
|
Collection: Materials Science |
|||
| 11 | Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 | ||
|
Summary: of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio... Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel ... |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 12 | Atomistic measures of mechanical deformation and thermal transport processes | ||
|
Summary: material-specific parameters or properties obtainable only by atomistic or ab initio cal- Fig. 1. The four... #429 Atomistic measures of mechanical deformation and thermal transport processes Sidney Yip L , Ju... Institute of Technology, Cambridge, MA 02139-4307, USA Abstract We discuss several ... |
|||
|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Physics |
|||
| 13 | Probabilistic Engineering Mechanics 21 (2006) 277286 www.elsevier.com/locate/probengmech | ||
|
Summary: is well documented in the literature. More involved methods based on tight-binding and ab initio... fracture mechanics works well. For such crystals, atomistic defects cluster near the loaded surfaces... side length. Atomistic defects do not cluster near the loading surfaces but rather distribute over |
|||
|
Source: Deymier, Pierre - Department of Materials Science and Engineering, University of Arizona |
|||
|
Collection: Materials Science |
|||
| 14 | Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule M. Arroyo* and T. Belytschko | ||
|
Summary: an atomistic model, such as analytical potentials,1921 tight-binding models,22 or ab initio calculations,16... expressions very accurately describe the elastic properties of atomistic systems. Comparisons with ab initio... . For instance, the error in ... |
|||
|
Source: Arroyo, Marino - Departament de Matemàtica Aplicada III, Universitat Politècnica de Catalunya |
|||
|
Collection: Engineering ; Materials Science |
|||
| 15 | BOOKS & MEDIA UPDATE Carbon Nanotechnology | ||
|
Summary: -Parinello method for semi-classical ab initio A huge undertaking involving over 260 authors, a new guide... of atoms (for most ab initio quantum methods the scaling exponent is larger than three). These linear... of free energy. Reuter et al. discuss ab initio ... |
|||
|
Source: Elliott, James - Department of Materials Science and Metallurgy, University of Cambridge |
|||
|
Collection: Materials Science |
|||
| 16 | ISSN 1463-9076 Physical Chemistry Chemical Physics | ||
|
Summary: quantum, we find the most accurate, but also the most computational demanding, so-called ab initio... accurate but computational very demanding ab initio molecular dynamics (quantum) in the lower left corner... ab on CG beads a and b and the atomistic forces f AA ij ... |
|||
|
Source: Nielsen, Steven O. - Department of Chemistry, University of Texas at Dallas |
|||
|
Collection: Chemistry |
|||
| 17 | VOLUME 87, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 27 AUGUST 2001 Hydrogen-Enhanced Local Plasticity in Aluminum: An Ab Initio Study | ||
|
Summary: -Enhanced Local Plasticity in Aluminum: An Ab Initio Study Gang Lu,1,2,* Qing Zhang,1 Nicholas Kioussis,1... are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find... experimental results based on an ab initio ... |
|||
|
Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Physics ; Materials Science |
|||
| 18 | A multiscale coupling method for the modeling of dynamics of solids with application to brittle cracks | ||
|
Summary: atomistic ab initio dynamics method (MAAD) [1,8], which simulates fracture dynamics using linear elasticity... condition at the atomistic/continuum interface. Application to the dynamics of brittle cracks under various... on developing multiscale models that combine atomistic and ... |
|||
|
Source: Li, Xiantao - Department of Mathematics, Pennsylvania State University |
|||
|
Collection: Mathematics |
|||
| 19 | M. S. Shell 2009 1/16 last modified 6/4/2009 Coarse graining and multiscale techniques ChE210D | ||
|
Summary: need to be made in order to use ab initio methods, and even these techniques are limited to small... from the need to treat larger systems and run simulations for longer times than those that ab initio... [1995] as a way to extract classical potentials from ab initio ... |
|||
|
Source: Shell, M. Scott - Department of Chemical Engineering, University of California at Santa Barbara |
|||
|
Collection: Materials Science ; Engineering |
|||
| 20 | UNCORRECTEDPROOF SPB-150905 CHAPTER ID 2 August 22, 2009 Time: 04:45pm Proof 1 | ||
|
Summary: to rather limited ranges of application. Accurate quantum mechanical ab initio methods allow for electronic... accurate, atomistic, modeling of key regions of the system with a course-grained modeling of the remain... an atomistic representa- tion and simulate the motion of effective particles that each ... |
|||
|
Source: Nielsen, Steven O. - Department of Chemistry, University of Texas at Dallas |
|||
|
Collection: Chemistry |
|||
| 21 | Professor Janik's group utilizes atomistic modeling techniques, mainly first principles based electronic structure methods, to probe the relationship between the | ||
|
Summary: Edition (accepted for publication). 11. C. D. Taylor, M. J. Janik, M. Neurock, R. G. Kelly. "Ab Initio... . Neurock, R. J. Davis. "Ab Initio and Microcalorimetric Investigations of Alkene Adsorption... Professor Janik's group utilizes atomistic modeling techniques, mainly first principles ... |
|||
|
Source: Pennsylvania State University, Department of Mechanical and Nuclear Engineering, Electrochemical Engine Center |
|||
|
Collection: Engineering ; Energy Storage, Conversion and Utilization |
|||
| 22 | Linking of Atomistic Modeling to Macroscopic Behavior for Front End Processes | ||
|
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 ... |
|||
|
Source: Dunham, Scott - Department of Electrical Engineering, University of Washington at Seattle |
|||
|
Collection: Materials Science |
|||
| 23 | Enginnering Computation Validation Connection Designing ab initio calculations | ||
|
Summary: Enginnering Computation Validation Connection Designing ab initio calculations Francesco Sottile... Computation Ab initio The term ab initio indicates that the calculation is from first principles... Connection Computation Ab ... |
|||
|
Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
|||
|
Collection: Materials Science |
|||
| 24 | Scale Bridging Simulations of Soft Matter | ||
|
Summary: . Müller-Plathe) · BPA-PC Melts near Nickel Surfaces Ab initio calculations: Surface/molecule energetics... -4sec!) · BPA-PC Melts near Nickel Surfaces Ab initio calculations: Surface/molecule energetics... investigated via ab initio calculations Molecular ... |
|||
|
Source: Maryland at College Park, University of - Institute for Phyical Science and Technology, Weather and Chaos Project |
|||
|
Collection: Physics ; Geosciences |
|||
| 25 | Mesoscopic model for dynamic simulations of carbon nanotubes Leonid V. Zhigilei* | ||
|
Summary: performed with Brenner potential32 as well as with ab initio calculations based on the local density... -4 #12;FIG. 3. Color online Strain energy distributions in atomistic a,b and mesoscopic c simulations... of the potential energy and kinetic energy of a 395 Å long 10,10 CNT in ... |
|||
|
Source: Wei, Chenyu - Center for Nanotechnology, NASA Ames Research Center; Zhigilei, Leonid V. - Department of Materials Science and Engineering, University of Virginia |
|||
|
Collection: Materials Science |
|||
| 26 | Anomalous Dislocation Multiplication in FCC Metals Maurice de Koning, Wei Cai, and Vasily V. Bulatov | ||
|
Summary: function. The latter is now routinely computed using the most accurate ab initio methods, making... (Received 11 February 2003; published 8 July 2003) Direct atomistic simulations of dislocation... nucleation based on the coarse- grained dislocation dynamics approach and a minimal amount of atomistic input |
|||
|
Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 27 | ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF | ||
|
Summary: general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 28 | MULTISCALE MODELING AND SIMULATION FOR MATERIALS PROCESSING Program Manager | ||
|
Summary: . The primary goal is to develop scaling laws for multiscale simulations from atomistic to continuum via... ) Application of MD and MD/MC simulations of nanoindentation and nanotension using potentials developed from ab... initio calculations using Gaussian 98 software and neural networks (NN) as well as other potentials |
|||
|
Source: Ghajar, Afshin J. - School of Mechanical and Aerospace Engineering, Oklahoma State University |
|||
|
Collection: Engineering |
|||
| 29 | DWIGHT LOOK COLLEGE OF ENGINEERING Research Areas | ||
|
Summary: Computational Chemical Engineering · Ab Initio Calculations · Atomistic Modeling · Density Functional Theory |
|||
|
Source: Texas A&M University, Texas Transportation Institute; Tomberlin, Jeff - Department of Entomology, Texas A&M University |
|||
|
Collection: Biology and Medicine ; Engineering ; Environmental Sciences and Ecology |
|||
| 30 | ENS'06 Paris, France, 14-15 December 2006 TIMA Editions/ENS 2006 -page-ISBN | ||
|
Summary: experimental and atomistic studies based on ab initio, MD, and the continuum theory. Moreover, the present... of the Mechanical Properties of Carbon Nanotube Using the Atomistic-Continuum Mechanics Chung-Jung Wu1 , Chan... the utilizes atomistic-continuum mechanics (ACM) [1]-[3] to ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 31 | The role of atomistic simulations in probing the small-scale aspects of fracture--a case study on | ||
|
Summary: functional theory [72,73] have been used in such ab initio simulation of fracture. At the present state... of the art, the ab initio approach is limited by computational resources to usually a few thousand atoms... to the cohesive energy curves obtained by ab initio ... |
|||
|
Source: Bhattacharya, Baidurya - Department of Civil Engineering, Indian Institute of Technology, Kharagpur |
|||
|
Collection: Engineering |
|||
| 32 | Overview of Multiscale Simulations of Materials | ||
|
Summary: Approaches . . . . . . . . . . . . . . . . . . . . 12 3.1. Macroscopic Atomistic Ab Initio Dynamics... are identified and their energetics analyzed using atomistic (possibly ab initio) calculations; next, the energy... ; this scale is treated by ... |
|||
|
Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Physics ; Materials Science |
|||
| 33 | Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article. | ||
|
Summary: are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... 19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 34 | 2004__Project 4 Ion and Water Transport in Micro-and Nano-channels | ||
|
Summary: challenge of our effort lies with the bridging of molecular dynamics & mesoscopic methods with ab-initio... -scale continuum, as Figure 2 demonstrates. QMD is an ab-initio computational method that is based... for electrokinetic flow dynamics including ab-initio descriptions of ionic fluid-surface interactions |
|||
|
Source: Georgiadis, John G. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
|||
|
Collection: Engineering |
|||
| 35 | Multiscale Modeling with Extended Bridging Domain Mei Xu, Robert Gracie, and Ted Belytschko | ||
|
Summary: ], in which a quantum model was added in the bond-breaking subdomain. Their method is called macroscopic-atomistic-ab... initio dynamics (MAAD). In their atomistic/continuum coupling, the two models are over- lapped... the concurrent coupling of atomistic methods with continuum mechanics. Such models are use- ... |
|||
|
Source: Gracie, Robert - Department of Civil Engineering, University of Waterloo |
|||
|
Collection: Engineering |
|||
| 36 | Rustam Z. Khaliullin University of Zrich | ||
|
Summary: using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... #12;General approach Calculate accurate ab initio ... |
|||
|
Source: Swiss Center for Scientific Computing |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 37 | ATOMISTIC VISUALIZATION Department of Materials Science and Engineering, | ||
|
Summary: ), an open-source distribution of python scripts [22] that can wrap around several ab initio and molecular... for configurations involved in empirical potential calculations. However, configurations in ab initio calculations... 2.31 ATOMISTIC VISUALIZATION Ju Li Department of Materials ... |
|||
|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Physics |
|||
| 38 | Understanding Biology from the Atomistic Scale | ||
|
Summary: for the electrons Predict physical and chemical properties of systems (= ab initio = first principles) #12;Formation... of CambridgeUniversity of Cambridge ConclusionsConclusions · Demonstrated that ab initio calculations... Understanding Biology from the Atomistic Scale Mike Payne ... |
|||
|
Source: de Gispert, Adrià - Machine Intelligence Laboratory, Department of Engineering, University of Cambridge |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 39 | IOP PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 19 (2011) 054003 (20pp) doi:10.1088/0965-0393/19/5/054003 | ||
|
Summary: .69 to 1.5 eV [43, 48, 49, 53], dependent on technique (ab initio, MD, etc) and the chosen potential... and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave. Room 1-235A&B, Cambridge, MA, USA 2... Laboratory for Atomistic and Molecular Mechanics, Department of Civil and ... |
|||
|
Source: Buehler, Markus J. - Department of Civil and Environmental Engineering, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Engineering ; Materials Science |
|||
| 40 | Interactions of Defects and Domain Walls in LiNbO Insights from Simulations | ||
|
Summary: on their relative stabilities. The atomistic structure of one type of ferroelectric domain wall is discussed... (DFT) calculations and atomistic simulations of the structure and stability of one type of domain wall... of point defects and domain walls using density functional theory (DFT) are carried out using the Vienna Ab |
|||
|
Source: Gopalan, Venkatraman - Department of Materials Science and Engineering, Pennsylvania State University |
|||
|
Collection: Materials Science |
|||
| 41 | Acta Materialia 51 (2003) 57115742 www.actamat-journals.com | ||
|
Summary: 1 1) surface, based on the Mishin poten- tial [9] and checked against ab initio calculations... -pair nucleation [29])--a task which cur- rently stretches the capability of ab initio calcu- lations. The accuracy... . Fitting to different kinds of ab initio energy ... |
|||
|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Physics |
|||
| 42 | Overview of Simulation Strategies for | ||
|
Summary: and quantum effects Algorithms: Efficient atomistic/quantum models; ab-initio or molecular dynamics based... Principles Ab initio (from the beginning) Input: A few fundamental constants electron mass, proton mass... of novel devices Modeling of new materials Nanoscale simulation capability including accurate ... |
|||
|
Source: Rudnyi, Evgenii B. - Chemistry Department, Moscow State University |
|||
|
Collection: Chemistry |
|||
| 43 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 44 | StoneWales transformation in boron nitride nanotubes Y. Huanga,* and K.-C. Hwangc | ||
|
Summary: with the ab initio calculations [11] and other molecular mechanics simula- tions [16]. The critical strains... , agree well with ab initio calculations [1012] that reported 12% for (5,5) arm- chair and 16% for (10... atomistic/continuum model is used to study the StoneWales ... |
|||
|
Source: Jiang, Hanqing - Department of Mechanical and Aerospace Engineering, Arizona State University |
|||
|
Collection: Materials Science ; Engineering |
|||
| 45 | Protein Simulations in Confined Environments Murat Cetinkaya1 | ||
|
Summary: , Pennsylvania State University, University Park, 16802, PA Keywords: Elastic Network Model, Ab initio... , such as elastic network model. At the atomic interaction level, we used ab initio simulations to calculate... -8 In this paper, we combined coarse-grained molecular dynamics simulations with ... |
|||
|
Source: Demirel, Melik C. - Department of Engineering Science and Mechanics, Pennsylvania State University |
|||
|
Collection: Materials Science |
|||
| 46 | Copyright 2008 American Scientific Publishers All rights reserved | ||
|
Summary: simulations employing ab initio calculations may yield surprising predictions for the mechanical properties... al.18 can be a perfect example. Through a comprehensive compar- ative study using ab initio... into semi-empirical quantum calculations and ab initio ... |
|||
|
Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati |
|||
|
Collection: Engineering |
|||
| 47 | Introduction Metal-oxide interfaces play an important role in the field of electronic | ||
|
Summary: - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... of adhesion. From a theoretical point of view ab-initio calculations, e.g. based on density functional theory... dislocations at the metal oxide interface into first principles calculations15. Based on ab-initio calculations |
|||
|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
|||
|
Collection: Biology and Medicine ; Environmental Sciences and Ecology |
|||
| 48 | IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401 | ||
|
Summary: initio models become prohibitively expensive. Consequently, most of the atomistic simulations here would... be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model ... |
|||
|
Source: Cai, Wei - Department of Mechanical Engineering, Stanford University |
|||
|
Collection: Fission and Nuclear Technologies ; Materials Science |
|||
| 49 | Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations | ||
|
Summary: Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded... a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies... - neous shear deformation or certain phonon modes.1,2 For ex- ample, it was found by ... |
|||
|
Source: Complex Systems Theory Preprint/Reprint Server; Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
|||
|
Collection: Materials Science |
|||
| 50 | Towards Multi-Scale Modeling of Carbon Nanotube Transistors Jing Guo, Supriyo Datta, and Mark Lundstrom | ||
|
Summary: continuum, ab initio, atomistic and semi-empirical atomistic models will be combined in a multi... of a carbon nanotube electronic device. jellium jelliumsemi-empirical atomistic ab initio atomistic ab ... |
|||
|
Source: Guo, Jing - Department of Electrical and Computer Engineering, University of Florida |
|||
|
Collection: Engineering ; Materials Science |
|||
| 51 | Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin* | ||
|
Summary: of ab initio methods to atomistic studies of dif- fusion, deformation, and fracture are limited due... by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were... and theoretical, have been devoted ... |
|||
|
Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University |
|||
|
Collection: Materials Science |
|||
| 52 | International Journal for Multiscale Computational Engineering, 2(2)vii-ix(2004) 0731-8898/04/$20.00 2004 by Begell House, Inc vii | ||
|
Summary: level simulations can be connected with ab initio, continuum, and circuit level simulations in the multi... and the continuum theories, i.e., atomistic simulations can be accurate, but are inefficient and impractical... devices with atomistic features. As a result, computa- tional design tools, that can ... |
|||
|
Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign |
|||
|
Collection: Engineering ; Materials Science |
|||
| 53 | PHILOSOPHICAL MAGAZINE, 2003, VOL. 83, NO. 4, 415438 Atomistic modelling of TiAl | ||
|
Summary: with various ab-initio calculations. Importantly, we find that this potential is transferable to the different... , hcp and fcc (58 meV atomÀ1 according to an ab-initio fully linear augmented plane-wave (FLAPW) value... determined from the results of ab-initio TB LMTO calculations and are presented in } 2.2. As already |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 54 | Journal of Computational Electronics 4: 97100, 2005 c 2005 Springer Science + Business Media, Inc. Manufactured in The Netherlands. | ||
|
Summary: that only one of the two metallic bands conducts around the Fermi level. This agrees with equilibrium ab-initio... . Manufactured in The Netherlands. Atomistic Modeling of Metal-Nanotube Contacts DIEGO KIENLE AND AVIK W. GHOSH... Lafayette, IN 47907-2035 kienle@ecn.purdue.edu Abstract. The scaling-down of devices to the atomistic ... |
|||
|
Source: Schmidt, Matthias - Physikalisches Institut, Universität Bayreuth |
|||
|
Collection: Physics ; Materials Science |
|||
| 55 | Computational Nanomechanics of Materials Wing Kam Liu* | ||
|
Summary: atomistic simulation, semi- empirical quantum mechanical calculations, and ab initio calculations. First, we... of materials' mechanical behaviors. Consequently, quantum simulations, either ab initio or empirical, are often... studies, quantum mechanical simulations employing ... |
|||
|
Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati |
|||
|
Collection: Engineering |
|||
| 56 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
|
Summary: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 57 | NORTHWESTERN UNIVERSITY Finite Crystal Elasticity for Curved Single Layer Lattices | ||
|
Summary: of Brenner's potential with ab initio data . . . . . 99 5.4 1D finite elasticity for stretched nanotubes... /mol. . . . . . . . . . . . . . . . . . . . . . . . . . 84 5.1 Elastic properties of graphene from ab initio calculations, and from Brenner's potentials... .e. they do not involve local or constrained ... |
|||
|
Source: Arroyo, Marino - Departament de Matemàtica Aplicada III, Universitat Politècnica de Catalunya |
|||
|
Collection: Engineering ; Materials Science |
|||
| 58 | ATOMISTIC CALCULATION OF MECHANICAL BEHAVIOR | ||
|
Summary: -like structure," Philos. Mag. A, 80, 609620, 2000. [23] C. Woodward and S.I. Rao, "Ab initio simulation of (a/2... in copper: ab initio, tight-binding, and embedded- atom calculations," Phys. Rev. B, 6322, art. no.224106... 2.19 ATOMISTIC CALCULATION OF MECHANICAL BEHAVIOR Ju Li ... |
|||
|
Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Physics |
|||
| 59 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
|
Summary: 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 60 | Bridging Scale Methods for Nanomechanics and Materials | ||
|
Summary: and length scales. Single scale methods such as ab initio quantum mechanical methods or molecular dynamics... of the interface between the atomistic and continuum regimes. For a more complete review of available multiple... - opment of a method by Karpov et al. [10] which allows the finite temperature modeling of the ... |
|||
|
Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati |
|||
|
Collection: Engineering |
|||
| 61 | Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films | ||
|
Summary: Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular... intergranular glassy film (IGF) models subjected to tensile loading using an accurate ab initio method... tensile experiments using accurate ab initio method and then ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 62 | JULY/AUGUST 2003 31 C O M P U T A T I O N A L | ||
|
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 ... |
|||
|
Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University |
|||
|
Collection: Chemistry |
|||
| 63 | Quantum confinement induced strain in quantum dots Xinyuan Zhang,1 Pradeep Sharma,1,2, | ||
|
Summary: - numerical ab initio calculations. Further, due comparison with ab initio atomistic calculations reveals... structure is available, ranging from all-electron methods to approximate ab initio approaches self... . This will be made more precise when ... |
|||
|
Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston |
|||
|
Collection: Materials Science ; Engineering |
|||
| 64 | Materials Science and Engineering A365 (2004) 3137 Influence of non-glide stresses on plastic flow: from | ||
|
Summary: bond-order potentials [4245] as well as an ab initio pseudopotential plane-wave method within... -degenerate core structure in molyb- denum was also found in ab initio calculations based on the density functional... -of-the-art ab initio calculations. However, it is ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 65 | A Coarse-Grained Molecular Dynamics Study of Carbon Nanoparticle Aggregation | ||
|
Summary: . A. Effective Force Fields for Condensed Phase Systems from ab Initio Molecular Dynamics Simulation... Force Field for Liquid Hydrogen Fluoride from ab Initio Molecular Dynamics Simulation Using the Force... coarse-grained atomistic-scale information. In particular, with the coarse- ... |
|||
|
Source: Violi, Angel - Departments of Chemical Engineering & Mechanical Engineering, University of Michigan |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 66 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
|
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 ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 67 | Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2 | ||
|
Summary: or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ... |
|||
|
Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
|||
|
Collection: Chemistry |
|||
| 68 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
|
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 ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 69 | Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface | ||
|
Summary: magnetic resonance (NMR) spectroscopy or from rigorous ab initio quantum mechanics calculations. Some... mechanics applications, providing a fundamental understanding of the atomistic approach, and demon- strating... its applicability. Atomistic models provide a bottom-up description of material properties |
|||
|
Source: Buehler, Markus J. - Department of Civil and Environmental Engineering, Massachusetts Institute of Technology (MIT); Entekhabi, Dara - Kavli Institute for Astrophysics and Space Research & Department of Civil and Environmental Engineering, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Engineering ; Geosciences ; Materials Science |
|||
| 70 | The effects of stress concentrators on strength of materials at nanoscale: A molecular dynamics study | ||
|
Summary: documented in the literature. More involved methods based on tight-binding and ab initio calculations... eliminated or significantly reduced. The aim of the paper is to examine such evidence using atomistic... . Since atomistic details are crucial in understanding material behavior at such scales, the paper ... |
|||
|
Source: Deymier, Pierre - Department of Materials Science and Engineering, University of Arizona |
|||
|
Collection: Materials Science |
|||
| 71 | Atomistic study of nanotwins in NiTi shape memory alloys Yuan Zhong, Ken Gall, and Ting Zhua) | ||
|
Summary: in bridging experiments, continuum models,3344 and ab initio calculations for understanding... phases of NiTi, as compared with ab ini- tio calculations in Table II. In our atomistic calculations... . The experimental and ab initio values are taken from Knowles and ... |
|||
|
Source: Zhu, Ting - School of Mechanical Engineering, Georgia Institute of Technology |
|||
|
Collection: Physics ; Materials Science |
|||
| 72 | Journal of Sol-Gel Science and Technology 8, 5558 (1997) c 1997 Kluwer Academic Publishers. Manufactured in The Netherlands. | ||
|
Summary: obtained, after ab- initio geometry optimisation, for a molecule of water, methanol, ethanol, TMOS, TEOS... ab-initio geometry optimisation was preceded by both Molecular Dynamics and energy minimisa- tions... geometry ab-initio DFT optimisation until a given gradient was achieved. All MD simulations of ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 73 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
|
Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM |
|||
|
Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
|||
|
Collection: Biology and Medicine ; Chemistry |
|||
| 74 | hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface | ||
|
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. ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 75 | EUROPHYSICS LETTERS 15 December 1998 Europhys. Lett., 44 (6), pp. 783-787 (1998) | ||
|
Summary: , atomistic, ab initio dynamics (MAAD) description must be brought together into a compatible union. c EDP... with an empirical potential may be questioned, and a quantum-mechanical treatment may be desired. This ab initio... coupled the continuum, the atomistic, and ... |
|||
|
Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Physics ; Materials Science |
|||
| 76 | CALTECH ASCI TECHNICAL REPORT 121 cit-asci-tr121 | ||
|
Summary: dislocation in tantalum (Ta). We use an Embedded-Atom-Model potential for Ta based on ab initio QM (qEAM). 9... in Ref. 8. However, using ab initio density functional theory Ismail-Beigi and Arias obtained symmetric... calculated, giving 1.297 eV/b. The calculated core energies are higher than the ... |
|||
|
Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials |
|||
|
Collection: Computer Technologies and Information Sciences ; Materials Science |
|||
| 77 | This article was downloaded by:[Shehadeh, M. A.] [Shehadeh, M. A.] | ||
|
Summary: respects: (i) rather than using an ab initio description of the atomistic shear on both the glide... approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid... interfaces are considered and the lattice resistance of dislocation motion is ... |
|||
|
Source: Kioussis, Nicholas - Department of Physics and Astronomy, California State University, Northridge |
|||
|
Collection: Materials Science |
|||
| 78 | Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties | ||
|
Summary: initio or atomistic potentials.23 However, it should be stressed that work in this area has been rather... are now considerably improved in their predictive capacity. Good quality ab initio quantum mechanical... on hard and soft interaction potentials, atomistic models and multi-site ... |
|||
|
Source: Wilson, Mark R. - Department of Chemistry, University of Durham |
|||
|
Collection: Chemistry |
|||
| 79 | A Study of Bending Deformations in Carbon Nanotubes Using the Objective Molecular Dynamics Method | ||
|
Summary: computational problems, there is a spectrum of studies, ranging from ab initio quantum mechanical atomistic... by simulating various SWCNTs using both ab initio atomistic methods and FEM[26] (Fig. 3.5). They found that both... initio results[48]. ... |
|||
|
Source: Dumitrica,Traian - Department of Mechanical Engineering, University of Minnesota |
|||
|
Collection: Materials Science |
|||
| 80 | RATIONAL MATERIALS DESIGN THROUGH THEORY AND MODELING The rational design of novel electrical energy storage (EES) systems with high energy and | ||
|
Summary: of computational techniques, from ab initio to the mesoscale and continuum scale, and a strategy to integrate them... degradation with repeated charge- discharge cycles. Although ab initio methods can accurately screen compounds... the effects of surfaces on the intrinsic electrochemical properties and ... |
|||
|
Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Mathematics |
|||
| 81 | Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara | ||
|
Summary: for applications beyond the capabilities of purely ab initio methods. Such large-scale atomistic simulations... for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab ... |
|||
|
Source: Batista, Victor S.- Department of Chemistry, Yale University |
|||
|
Collection: Chemistry |
|||
| 82 | Andrey G. Kalinichev Molecular Modeling of Aqueous Solutions and Substrate-Solution Interfaces | ||
|
Summary: potentials (force fields) for simulation of aqueous systems o Molecular models of water; ab initio vs... -188. 11) Kotelyanskii MJ, Wagner NJ, Paulaitis ME (1998) Atomistic simulation of water and salt transport... amorphous polymers by generating representative atomistic models. J. Chem. Phys. 119, ... |
|||
|
Source: Kalinichev, Andrey G. - Departments of Chemistry and Geological Sciences, Michigan State University, |
|||
|
Collection: Environmental Management and Restoration Technologies ; Geosciences |
|||
| 83 | Andrey G. Kalinichev Molecular Modeling of Aqueous Solutions and Substrate-Solution Interfaces | ||
|
Summary: potentials (force fields) for simulation of aqueous systems o Molecular models of water; ab initio vs... Computational Engineering 2, 173-188. 11) Kotelyanskii MJ, Wagner NJ, Paulaitis ME (1998) Atomistic simulation... , Aleman C (2003) Simulation of dense amorphous polymers by generating representative ... |
|||
|
Source: Kalinichev, Andrey G. - Departments of Chemistry and Geological Sciences, Michigan State University, |
|||
|
Collection: Environmental Management and Restoration Technologies ; Geosciences |
|||
| 84 | CALTECH ASCI TECHNICAL REPORT 113 cit-asci-tr113 | ||
|
Summary: and inform mesoscopic and continuum models of plasticity.[5] Such multi-scale approaches, based on ab- initio... CALTECH ASCI TECHNICAL REPORT 113 cit-asci-tr113 Atomistic Simulation of kinks for 1/2a<111> Screw... Dislocation in Ta Guofeng Wang, Alejandro Strachan, Tahir Cagin, William A. Goddard III ... |
|||
|
Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials |
|||
|
Collection: Computer Technologies and Information Sciences ; Materials Science |
|||
| 85 | 10e Colloque National en Calcul des Structures 9-13 Mai 2011, Presqu'le de Giens (Var) | ||
|
Summary: parameters are extracted through atomistic ab initio calculations. In the present work we used the CRYSTAL... by comparing it with ab initio calculations. Different atomistic models fully solved with an ab initio method... ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 86 | Matous Mroveca,b , Thorsten Ochsb | ||
|
Summary: metals; Grain boundaries; Computer modeling; Ab-initio and semi-empirical schemes 1. Introduction Grain... of this boundary using the ab initio, density functional theory based, mixed-basis pseudopotential method [39... - denum and niobium. First, the ab initio mixed-basis pseudopotential ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 87 | A Multiscale Approach for Modeling Crystalline Solids A. M. Cuiti~no | ||
|
Summary: derived from ab initio quantum- mechanical calculations. This approach is exercised to describe... these materials properties using a combination of ab-initio quantum mechanics (QM) and Force Field (FF... the simulation of systems containing millions of atoms. We used ab-initio quantum mechanical ... |
|||
|
Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials |
|||
|
Collection: Computer Technologies and Information Sciences ; Materials Science |
|||
| 88 | arXiv:1103.6051v1[cond-mat.mtrl-sci]30Mar2011 Atomistic Simulations of Flash Memory | ||
|
Summary: We use the ab-initio molecular dynamics method (ab-MD) to generate atomistic models. When... -Se glasses. In this chapter, by using ab-initio molecular dynamics, we introduce the latest simulation... conditions with the Vienna Ab-initio Simulation Package(VASP). VASP is based on density ... |
|||
|
Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
|||
|
Collection: Materials Science ; Physics |
|||
| 89 | Journal of Computer-Aided Materials Design, 9: 99132, 2002. KLUWER/ESCOM | ||
|
Summary: and other defect calculations. In addi- tion, there have been several recent attempts to apply ab initio all... measurements (e.g., [42]). The best ab initio DFT electronic- structure methods can calculate these moduli... obtained from an ab initio DFT calculation ... |
|||
|
Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science |
|||
| 90 | Can Vacancies Lubricate Dislocation Motion in Aluminum? Gang Lu* and Efthimios Kaxiras | ||
|
Summary: simulations of dislocation properties, and it combines an atomistic (ab initio) treatment of the interactions... in Al is studied using the semidiscrete variational Peierls- Nabarro model with ab initio determined... of this approach, when com- bined with ab ... |
|||
|
Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Physics ; Materials Science |
|||
| 91 | Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332) | ||
|
Summary: Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 92 | Connecting atomistic and experimental estimates of ideal strength C. R. Krenn,1,3, | ||
|
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 ... |
|||
|
Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley |
|||
|
Collection: Materials Science |
|||
| 93 | Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures | ||
|
Summary: . In particular we have developed a charge patching method [4] to derive more accurate ab initio potentials... without doing the direct ab initio calculation, We have also developed the capability to include piezo... initio quality potentials without doing an explicit direct ... |
|||
|
Source: Dongarra, Jack - Department of Electrical and Computer Engineering, University of Tennessee |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 94 | Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures | ||
|
Summary: . In particular we have developed a charge patching method [4] to derive more accurate ab initio potentials... without doing the direct ab initio calculation, We have also developed the capability to include piezo... initio quality potentials without doing an explicit direct ... |
|||
|
Source: Dongarra, Jack - Department of Electrical and Computer Engineering, University of Tennessee |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 95 | Ab initio elastic properties and tensile strength of crystalline hydroxyapatite | ||
|
Summary: and the accuracy required for computing ab initio mechanical properties at the atomistic level. 2.2. Elastic... Ab initio elastic properties and tensile strength of crystalline hydroxyapatite W.Y. Ching a... on stoichiometric hydroxyapatite (HAP) crystal using an ab ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 96 | 178 MRS BULLETIN VOLUME 34 MARCH 2009 www.mrs.org/bulletin Nanowires are among the most exciting one-dimensional nanomaterials because of | ||
|
Summary: mechanism advanced by Zhou and Huang.7 Using both atomistic simulations with EAM potentials and ab initio... performed using ab initio calculations,7,13 classical molecular dynamics (MD),14 and emerging simula- tion... - nism of bulk nonlinear elasticity found by other researchers using ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology; Cai, Wei - Department of Mechanical Engineering, Stanford University; Espinosa, Horacio D. - Department of Mechanical Engineering, Northwestern University |
|||
|
Collection: Engineering ; Fission and Nuclear Technologies ; Materials Science |
|||
| 97 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
|
Summary: E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are calculated with abinitio... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 98 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
|
Summary: Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 ... |
|||
|
Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
|||
|
Collection: Physics |
|||
| 99 | i#######i#### #########i# | ||
|
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 ... |
|||
|
Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
|||
|
Collection: Physics |
|||
| 100 | i i 'i i WWW--i i http://www.icmp.lviv.ua/ | ||
|
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 ... |
|||
|
Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics |
|||
|
Collection: Physics |
|||