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Sample search results for: ab-initio tensile tests

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1 Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in
 

Summary:  -dictated extremum is at c/a = 1. Table 1 Theoretical tensile strengths th calculated ab initio Material Structure... in Table 1 all ab initio calculated values of the theoretical tensile strength (including relaxation... Materials Science and Engineering A xxx (2004) ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
2 Philosophical Magazine, 1 Nov1 Dec 2003 Vol. 83, Nos. 3134, 35293537
 

Summary:  ] Abstract A tensile test in ferromagnetic iron for loading in [001] and [111] directions is simulated by ab... (owing to the nonlinear effects) their Ab initio calculation of tensile strength in iron 3531 #12... at the trigonal deformation path is attained for higher ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
3 The influence of triaxial stress on the ideal tensile strength of iron
 

Summary:  com- puted ab initio using the Projector Augmented Wave method. Interestingly, a superimposed... by Elsevier Ltd. All rights reserved. Keywords: Iron; Mechanical properties; Ideal strength; Ab initio... to as the ideal strength, is one of the few mechanical properties of a material that can be calculated ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
4 Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films
 

Summary:  intergranular glassy film (IGF) models subjected to tensile loading using an accurate ab initio method... tensile experiments using accurate ab initio method and then analyse the deformation and the failure... from simulation. Our main result is the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
5 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

 
6 Ab initio study of the surface properties and ideal strength of (100) silicon thin films Yoshitaka Umeno,1,2,
 

Summary:  strength of a surface. We carry out ab initio tensile simulations for freestanding silicon thin films... is examined. II. SIMULATION PROCEDURE A. Simulation method First-principles ab initio simulations for tensile... Ab ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
7 Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky
 

Summary:  to improve ul- timate tensile strength25 and creep resistance at elevated temperatures.26 No ab initio study... Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
8 Ab initio elastic properties and tensile strength of crystalline hydroxyapatite
 

Summary:  ] Chen J, Xu YN, Rulis P, Ouyang LZ, Ching WY. Ab initio theoretical tensile test on Y-doped Sigma-3... Ab initio elastic properties and tensile strength of crystalline hydroxyapatite W.Y. Ching a... properties and carried out a theoretical ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
9 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

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 ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
10 Ab initio study of the ideal tensile strength and mechanical stability of transition-metal disilicides M. Friak,1,2
 

Summary:  , by simulating the tensile test of corresponding ideal crystals employing an ab initio elec- tronic structure... Ab initio study of the ideal tensile strength and mechanical stability of transition... tensile strengths for ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
11 The ideal strength of gold under uniaxial stress: an ab initio study This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  The ideal strength of gold under uniaxial stress: an ab initio study This article has been... stress: an ab initio study Hao Wang1,2 and Mo Li1,3 1 School of Materials Science and Engineering... . As shown in previous ab initio, first-principles calculations and ...

  

Source: Li, Mo - School of Materials Science and Engineering, Georgia Institute of Technology

 

Collection: Materials Science

 
12 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
13 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  from genbank. AUGUSTUS as ab initio method ­ p.7/8 #12;Accuracy on 31 Test Regions AUGUSTUS Gene... AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
14 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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
15 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 ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
16 A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1
 

Summary:  a parameterization and its subsequent testing. For this purpose, we performed a series of ab initio electronic... A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
17 Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc
 

Summary:  and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
18 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12... · Investigated validity of lattice-gas approach * Justified for well-localized adsorption sites · ...

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
19 Brittle and ductile fracture of semiconductor nanowires --molecular dynamics simulations
 

Summary:  the convergence of numerical results. Ab initio results of the ideal tensile and shear strengths by the "rigid... ", in that it overestimates both the ideal tensile and shear strengths, compared with the ab initio models. Given the relative... is then computed by ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
20 Higher-Order Continuum Theory Applied to Fracture Simulation of Nano-scale Intergranular Glassy Film
 

Summary:  ." Physical Review B, 70, 085105. Ching W.Y., Rulis P, Ouyang L, Misra A. (2009). "Ab initio tensile... models of IGF in silicon nitride using ab initio simulation to obtain their failure behavior. The ab... the failure behavior of these types of material systems. The ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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21 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

 
22 Ductility and magnetism: An ab-initio study of NiAlFe and NiAlMn alloys Petr Lazar a,*, Raimund Podloucky b
 

Summary:  Ductility and magnetism: An ab-initio study of NiAl­Fe and NiAl­Mn alloys Petr Lazar a,*, Raimund... initio calculations a b s t r a c t An ab-initio density functional approach is applied to study... at the atomic level is of concern. For this reason, we apply the ab-initio density functional approach

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
23 PHILOSOPHICAL MAGAZINE LETTERS, 2002 VOL. 82, NO. 3, 141147
 

Summary:  initio total energy calculations of the ideal tensile strengths of unconstrained bcc metals show... . 2001) ¼m 0:08E100; ...1 in good agreement with ab initio calculations (e.g. ¼m 30 GPa for W (Roundy et... PHILOSOPHICAL MAGAZINE LETTERS, 2002 VOL. 82, NO. 3, 141±147 The inherent ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
24 Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
 

Summary:  of Ðtting a global potential energy surface from the ab initio data. In the present paper, a numerical test... of potential energies obtained from ab initio calculations. The numerical accuracy of the SOFA is tested... Quantum dynamics from ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
25 J. Phys.: Condens. Matter 10 (1998) 98899904. Printed in the UK PII: S0953-8984(98)92610-8 Ab initio investigation of the elasticity and stability of
 

Summary:  to the existing ab initio database for use in fitting and testing interatomic potentials. 1. Introduction... ] dealt with the tensile strength of f.c.c. Cu under uniaxial deformation on the basis of the ab initio... proportional extension are given in section 6. ...

  

Source: Li, Weixue - Dalian Institute of Chemical Physics, Chinese Academy of Sciences

 

Collection: Materials Science ; Chemistry

 
26 11/13/2007 1 Multiscale Physics
 

Summary:  Surface Plasma Edge Plasma Core Material Bulk Ab initio; MD KMC DD Rate Theory FEM VFTRIM; REDEP HEIGHTS... DEVELOPMENT LOGIC Multi-Scale Material Modeling Experiments and Tests PROPERTIES: Tensile, fatigue, toughness... -Cr Dislocation loops #12;1st NN change (%) FeCr I +0.53 FeCr II -0.32 ...

  

Source: Fusiongnition Research Experiment (FIRE)

 

Collection: Plasma Physics and Fusion

 
27 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
 

Summary:  typical of current experiments. These results have been further tested via direct large-scale 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 ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
28 Modulus, Fracture Strength, and Brittle vs. Plastic Response of the Outer Shell of Arc-grown
 

Summary:  ] have been obtained by tensile testing inside a SEM. We present a detailed study of the mechanical... but a large fraction was still agglomerated with Fgraphitic_ particles. Tensile tests were performed on MWCNTs... showing the experimental setup and the MWCNT source for the nanoscale ...

  

Source: Ruoff, Rodney S.- Department of Mechanical Engineering, University of Texas at Austin

 

Collection: Engineering ; Materials Science

 
29 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
30 Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations
 

Summary:  Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density... March 2010 Ab initio density functional calculations of the response of V, Nb, and Ta to tensile... value. A review of semiempirical and ab ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
31 InAsGaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers
 

Summary:  changed. So, we can test our model by comparing the bond angles of our MD results with those of ab initio... for the 100 orientation, it also yields (1 2) dimer lengths in accordance with ab initio calculations. Large... .47122 TABLE IV. MD, CG, ab ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
32 required for step (1) of the above mechanism, and assuming an additional 0.5 kcal mol21
 

Summary:  Univ. Press, Oxford, 1998). 2. Tuckerman, M. E., Laasonen, K., Sprik, M. & Parrinello, M. Ab initio... . 99, 5749­5752 (1995). 3. Tuckerman, M. E., Laasonen, K., Sprik, M. & Parrinello, M. Ab initio... , energetics, and proton transfer using a mixed discrete-continuum ab ...

  

Source: Beaumont, Christopher - Department of Oceanography, Dalhousie University

 

Collection: Geosciences

 
33 Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description Xiaoding Wei,1 Benjamin Fragneaud,1 Chris A. Marianetti,2 and Jeffrey W. Kysar1,*
 

Summary:  Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description Xiaoding... nonzero independent elastic constants are determined by least-squares fit to the ab initio calculations... employed ab initio computations to investigate the nonlinear ...

  

Source: Marianetti, Chris A. - Department of Applied Physics and Applied Mathematics, Columbia University

 

Collection: Physics ; Materials Science

 
34 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
35 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  the existing2 w xWDSE-PES 8 as a pseudo ab initio data generator for the H qOH reaction, we are able to test... . Thus our test provided a good coordinate grid for future accurate ab initio calculations to generate... 9 July 1999 Z .Chemical Physics Letters 307 1999 ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
36 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  , such as transition metals, where other ab initio methods are inadequate. However, one of the most stringent tests... Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
37 Deformation and Fracture of a SiO2 Nanorod , SIDNEY YIPa,
 

Summary:  and BKS have been tested recently via the nanorod using high- level ab initio electronic structure data [5... " in the tensile test specimen. When rupture does occur, rebonding takes place at the two newly formed ends, as can... in the ensuing years [13,14], including molecular calcu- ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania; Zhu, Ting - School of Mechanical Engineering, Georgia Institute of Technology

 

Collection: Materials Science ; Physics

 
38 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 21 (2009) 455401 (8pp) doi:10.1088/0953-8984/21/45/455401
 

Summary:  with the tensile strength of fcc Cu under uniaxial deformation on the basis of the ab initio potential, augmented... hydrostatic stress: an ab initio calculation Hao Wang1,2 and Mo Li1,3 1 School of Materials Science... , we employ an ab initio ...

  

Source: Li, Mo - School of Materials Science and Engineering, Georgia Institute of Technology

 

Collection: Materials Science

 
39 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  with ab initio results is not useful for the test purpose be- cause quantum dynamics calculation... were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

 
40 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences


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41 Electronic Excitations in Carbon Nanostructures: Building-Block Approach
 

Summary:  (q, ) = -1 Im (qq, ) = numerical test for CNT(9,9) q R. Hambach Building-Block Approach #12;Ab-Initio vs... -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
42 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
43 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
44 Mechanically induced defects and strength of BN nanotubes Holger F. Bettinger,1,* Traian Dumitrica,2
 

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 ...

  

Source: Dumitrica,Traian - Department of Mechanical Engineering, University of Minnesota

 

Collection: Materials Science

 
45 LARGE SCALE TENSILE TESTS OF HIGHLARGE SCALE TENSILE TESTS OF HIGH PERFORMANCE FIBER REINFORCED CEMENTPERFORMANCE FIBER REINFORCED CEMENT
 

Summary:  1 LARGE SCALE TENSILE TESTS OF HIGHLARGE SCALE TENSILE TESTS OF HIGH PERFORMANCE FIBER REINFORCED... -scale properties of HPFRCC depends on its tensile stress-strain response Direct Tensile TestDirect Tensile ...

  

Source: Chao, Shih-Ho - Department of Civil Engineering, University of Texas at Arlington

 

Collection: Engineering

 
46 EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998)
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
47 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
48 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static 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

 
49 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

 
50 Predicting polarization enhancement in multicomponent ferroelectric superlattices S. M. Nakhmanson, K. M. Rabe, and David Vanderbilt
 

Summary:  , New Jersey 08854-8019, USA Received 14 December 2005; published 28 February 2006 Ab initio... ? In this paper we address this question by using our ab initio results5 as an input to create a simple model... ~ are shown in Table II.10 The ab initio ground-state ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
51 Mechanical properties of carbon nanotubes with vacancies and related defects M. Sammalkorpi,1,
 

Summary:  in strained nanotubes,44­46 because ab initio calculations indicate that the formation energy of these defects... and tensile strength of nanotubes with vacancy-related defects depend on the concentration of defects... show that the tensile strength and critical strain of single-walled nanotubes decrease by ...

  

Source: Krasheninnikov, Arkady V. - Accelerator Laboratory, University of Helsinki

 

Collection: Materials Science

 
52 Conditional Existence of Variables in Generalized Constraint Networks
 

Summary:  of variables which exist in a problem be known ab initio. However, there are some applica- tions in which... in a problem be known ab initio. However, there are some applications [4, 9] in which not just the value... of semantically modeling the theory = {positive(area), ...

  

Source: Bahler, Dennis R. - Department of Computer Science, North Carolina State University

 

Collection: Computer Technologies and Information Sciences

 
53 Advances in Civil Engineering Materials The 50-year Teaching and Research Anniversary of Prof. Sun Wei, 15 October 2008, Nanjing, China
 

Summary:  , are needed for structural design and for quality control. However, existing uniaxial tensile tests... extends this method to also determining the tensile strength based on beam bending test data... . This proposed method (UM method) has been validated with uniaxial tensile ...

  

Source: Li, Victor C. - Departments of Civil and Environmental Engineering & Materials Science and Engineering, University of Michigan

 

Collection: Materials Science ; Engineering

 
54 Copyright 2008 American Scientific Publishers All rights reserved
 

Summary:  simulated by ab initio electronic struc- ture calculations83 in which the theoretical tensile strengths... used for the recent ab initio calculations of the ideal tensile and shear strengths of single crystal... simulations employing ab ...

  

Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati

 

Collection: Engineering

 
55 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  of 3500 random He­H 2 conformations, for testing purposes. The resulting ab initio energies were used only... An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
56 22842294 Nucleic Acids Research, 2008, Vol. 36, No. 7 Published online 20 February 2008 doi:10.1093/nar/gkn064
 

Summary:  when developing their programs. (i) Parallelization ­ Some ab initio tools tested in this study... current and future analysis needs. ReAS is currently the only ab initio tool tested that provides... of the ab initio repeat ...

  

Source: Ray, David - Department of Biochemistry and Molecular Biology, Mississippi State University

 

Collection: Environmental Sciences and Ecology

 
57 1999 Macmillan Magazines Ltd letters to nature
 

Summary:  ±766 (North-Holland, Amsterdam, 1976). 12. Marx, D. & Parrinello, M. Ab initio path-integral molecular... dynamics. Z. Phys. B (Rapid Note) 95, 143±144 (1994). 13. Marx, D. & Parrinello, M. Ab initio path integral... ±4119 (1993). 19. TunÄoÂn, I., Silla, E. & BertraÂn, J. Proton solvation in ...

  

Source: Bercovici, David - Department of Geology and Geophysics, Yale University; Hieronymus, Christoph - Institutionen för geovetenskaper, Uppsala Universitet

 

Collection: Geosciences

 
58 Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS
 

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) ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
59 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  conformations, for testing purposes. The resulting ab initio energies were used only to check the rms error... An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
60 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


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61 Introduction and overview Scientific reports on the research fields
 

Summary:  , and between the time covered by even longest possible ab-initio molecular dynamics runs and the characteristic... application oriented projects: ab- initio approaches to elasticity, plasticity and theoretical strength... of materials in Project B1, magnetic transport theory and magneto-optical properties in Project B2, ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
62 Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix
 

Summary:  ­atom interactions and fitted to ab initio calculations, gives the best agreement with experiment. The results show... . calculated the potential energy surface with a scaled ab initio scheme.33 Their results are close to the ear... is TABLE I. Measured/ab initio ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
63 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

 
64 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  a new ab initio calculation must be calculated. Consider the MO test case under the extreme condition... automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
65 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

Summary:  automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward ab initio ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
66 Size and Temperature Effects on the Fracture Mechanisms of Silicon Nanowires: Molecular Dynamics
 

Summary:  is the closest to ab initio predictions. In this work, We further tested the accuracy of the MEAM potential... the oxide assisted growth method (Ma et al., 2003). Here we present MD simulation results on tensile tests... in describing the surface reconstruction of Si NWs by comparing ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
67 Interatomic bonding, elastic properties, and ideal strength of transition metal aluminides: A case study for Al3,,V,Ti...
 

Summary:  ; revised manuscript received 1 June 2004; published 5 January 2005) On the basis of ab initio density... extensively by various experimental meth- ods. The progress in the development of ab initio methods during... also to an undesired higher brittleness. Ab initio ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
68 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  are summarized in Table I. To test the convergence of the ab initio three-body en- ergies with respect... Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
69 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  Complementary approaches to the ab initio calculation of melting properties D. Alfe` Geological... January 2002 Several research groups have recently reported ab initio calculations of the melting... between the reference and ab initio systems. To illustrate the ...

  

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

 
70 Ideal tensile strength of B2 transition-metal aluminides Tianshu Li, J. W. Morris, Jr., and D. C. Chrzan
 

Summary:  CsCl transition-metal aluminides FeAl, CoAl, and NiAl have been investigated using an ab initio... the simulated ideal tensile tests along [001], [110], and [111] directions. FeAl is weakest in tension along... (LDA) to density functional theory embodied in the Vienna ab ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
71 Ab initio calculation of ideal strength and phonon instability of graphene under tension School of Applied Mathematics, Central University of Finance and Economics, Beijing 100081, China
 

Summary:  Ab initio calculation of ideal strength and phonon instability of graphene under tension Fang Liu... /064120 7 ©2007 The American Physical Society064120-1 #12;we perform a careful ab initio study... be calculated from surface phonon analysis.29 Density functional perturbation theory DFPT is a well- ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania; Ming, Ping-bing - Institute of Computational Mathematics and Scientific/Engineering Computing, Chinese Academy of Sciences

 

Collection: Materials Science ; Mathematics ; Physics

 
72 Leapfrog cracking and nano-amorphization of ZnO nanowire during in-situ electrochemical lithiation
 

Summary:  in ZnO. Ab initio tensile decohesion calculations verified dramatic lithium embrittlement effect in Zn... the effect of Li on strength and ductility, we conducted ab initio simulations of ZnO and SnO2 #12;6 tensile... in Fig. 1D, 4D and movie S1, causing the further ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
73 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

Summary:  mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... ­molecule interaction energies by using fully quantum ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
74 Collision and transport properties of RgCl,,2 P... and RgCl
 

Summary:  determined ab initio and ZEKE anion potentials8,9 with DD, KMV, and MBPT ones already tested in the transport... and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
75 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  . The ab initio potentials are tested in the calculations of the absolute total scattering cross sections... for test calculations for Xe S collisions where the ab initio R-dependent spin­orbit couplings are used... Ab initio ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
76 Computational Nanomechanics of Materials Wing Kam Liu*
 

Summary:  bcc to fcc. Another numerical tensile test in ferromagnetic Fe was also simulated by ab initio... and Wang [70]. The VASP code has also been used for the recent ab initio calculations of the ideal tensile... of materials' mechanical behaviors. ...

  

Source: Qian, Dong - Department of Mechanical, Industrial and Nuclear Engineering, University of Cincinnati

 

Collection: Engineering

 
77 Energy Landscape and Isotropic Tensile Strength of n-Alkane Glasses Vincent K. Shen, Pablo G. Debenedetti,* and Frank H. Stillinger
 

Summary:  predicting the tensile and shear strength of crystalline solids using sophisticated ab initio and quantum... -29 Ab initio molecular dynamics studies have focused on the rupture strength of the carbon-carbon bond... to measure ultimate strength. Experimen- tally, ...

  

Source: Stillinger, Frank - Department of Chemistry, Princeton University

 

Collection: Materials Science ; Chemistry

 
78 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

Summary:  coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
79 Ab initio calculations of second-, third-, and fourth-order elastic constants for single crystals Hao Wang1,2 and Mo Li1,*
 

Summary:  of examined constants in our test after 24 24 24 is lower than 1%. AB INITIO CALCULATIONS OF SECOND... Ab initio calculations of second-, third-, and fourth-order elastic constants for single crystals... crystals with arbitrary symmetry by employing ab ...

  

Source: Li, Mo - School of Materials Science and Engineering, Georgia Institute of Technology

 

Collection: Materials Science

 
80 AUGUSTUS as EST-, mRNA and protein-based Method
 

Summary:  ¡ and a random set of hints ¢ . P £¤ ¥ ¦¨§ © ¥ § ¥ ¥ P £¤ ¥ ¦§ © ¥ as in ab initio AUGUSTUS P... in the ab initio model. Malus effect: Gene structures with exons which are not supported by hints become... less likely than in the ab initio ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology


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81 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  of the ab initio system. To test this, we compare in Fig. 4 the MSD of the reference system with the ab... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
82 Annual Report of the EURATOM/UKAEA Fusion Programme 2007/08 7 Materials and Technology
 

Summary:  at Culham included: · the publication of a complete ab-initio (calculated from first principles quantum... , including the effect of chromium segregation; · the development of an accurate ab-initio based analytical... -dimensional structure illustrating the approach used in ab-initio calculations. Positions of atoms define

  

Source: UK Fusion Center at Culham (UKAEA)

 

Collection: Plasma Physics and Fusion

 
83 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

Summary:  from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density functional theory in the projector... at high pressures and temperatures relevant to the Earth's core. The ab initio free ...

  

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

 
84 Acta Materialia 51 (2003) 22712283 www.actamat-journals.com
 

Summary:  on the mechanical strength the material can have. The present paper includes an ab-initio calculation of the ideal... ; Mechanical properties; Ideal strength; Ab-initio electron theory; Magnetic structure 1. Introduction... machines have made it possible to study the ideal strength quantitatively and in greater detail using ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
85 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
86 hal-00170983,version1-11Sep2007 report number Theoretical study of dislocation nucleation from simple surface defects in
 

Summary:  methods The large number of atoms required in the simulation prevents the use of ab initio methods because... represents best sheared silicon, we have recently compared these three potentials with ab initio methods.28... diamond cubic with the SW potential and EDIP, as well as in the ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
87 NJS Jan 2009 ME 354 MECHANICS OF MATERIALS LABORATORY
 

Summary:  OF MATERIALS: TENSILE TESTING PURPOSE The purpose of this exercise is to obtain a number of experimental... . The tensile test is a fundamental mechanical test for material properties that are used in engineering design... , analysis of structures, and materials development. EQUIPMENT · ...

  

Source: Sniadecki, Nathan J. - Department of Mechanical Engineering, University of Washington at Seattle

 

Collection: Biology and Medicine ; Engineering

 
88 NJS Jan 2008 ME 354 MECHANICS OF MATERIALS LABORATORY
 

Summary:  OF MATERIALS: TENSILE TESTING PURPOSE The purpose of this exercise is to obtain a number of experimental... . The tensile test is a fundamental mechanical test for material properties that are used in engineering design... , analysis of structures, and materials development. EQUIPMENT · ...

  

Source: Sniadecki, Nathan J. - Department of Mechanical Engineering, University of Washington at Seattle

 

Collection: Biology and Medicine ; Engineering

 
89 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  ) errors in the fit are never more than 6% different than the ab initio values for the cases tested... ). In the first test, ab initio data points for fitting are obtained from the 1x1 and 2x2 super-cell structures... , consisting of 5 and 20 W atoms respectively. In ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
90 Stress-Induced Martensitic Phase Transformation in Intermetallic Nickel
 

Summary:  the nanowires after complete transformation to the BCT phase had occurred. Ab initio calculations... and showing agreement with the previously discussed ab initio calculations.29,30 Figure 4. Closeup view... to be quite brittle and exhibit limited tensile ductility, while having reduced ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
91 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

Summary:  , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
92 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
93 178 MRS BULLETIN VOLUME 34 MARCH 2009 www.mrs.org/bulletin Nanowires are among the most exciting one-dimensional nanomaterials because of
 

Summary:  -4 under tensile loading; these results also were obtained using ab initio calcula- tions13 and MD... performed using ab initio calculations,7,13 classical molecular dynamics (MD),14 and emerging simula- tion... mechanism advanced by Zhou and Huang.7 Using both atomistic simulations with ...

  

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

 
94 Coarse-Graining and Data Mining Approaches to the Prediction of Structures and their Dynamics
 

Summary:  of ab-initio calculated information, and demonstrate that this can be developed into a tool for crystal... structure prediction. In addition, we analyze the ab-initio results and prediction for a large number... stability prediction from ab-initio energies . . . . . . . . 41 2.2.1 Low Temperature approximation: convex

  

Source: Ceder, Gerbrand - Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT); Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Energy Storage, Conversion and Utilization ; Materials Science

 
95 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
96 CHAPTER 2: BACKGROUND The extremely small size and outstanding physical properties of carbon
 

Summary:  dynamics and ab initio models. These models are primarily used to study SWNTs because of the increase... dependent on the diameter of the individual tubes (Lu 1997). Ab initio calculations have found... -strain tests on 2 mm NT ropes Youngs's modulus ~ 0.45 TPa ...

  

Source: Fisher, Frank - Department of Mechanical Engineering, Stevens Institute of Technology

 

Collection: Engineering

 
97 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab initio method, which is derived from the Born-Oppenheimer approximation, is pre- cise... to be evaluated and is suited for large systems. It is faster than the ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
98 Automating first-principles phase diagram calculations
 

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" ...

  

Source: van de Walle, Axel - Department of Materials Science and Engineering, Northwestern University

 

Collection: Materials Science

 
99 NJS Jan 2010 ME 354 MECHANICS OF MATERIALS LABORATORY
 

Summary:  OF MATERIALS: TENSILE TESTING PURPOSE The purpose of this exercise is to obtain a number of experimental... . The tensile test is a fundamental mechanical test for material properties that are used in engineering design... , analysis of structures, and materials development. EQUIPMENT · ...

  

Source: Sniadecki, Nathan J. - Department of Mechanical Engineering, University of Washington at Seattle

 

Collection: Biology and Medicine ; Engineering

 
100 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on density­functional theory... .10.+h 62.50.+p I. INTRODUCTION Ab­initio techniques based ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences


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