Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
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Kamal Choudhary | Tao Liang | Faical Yannick P. Congo | Chandler Becker | Richard G. Hennig | Francesca Tavazza | Faical Y. Congo | R. Hennig | F. Tavazza | T. Liang | Kamal Choudhary | C. Becker
[1] Albert V. Davydov,et al. MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems , 2016, 1602.07784.
[2] Kamal Choudhary,et al. Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases , 2015, Journal of physics. Condensed matter : an Institute of Physics journal.
[3] Muratahan Aykol,et al. The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies , 2015 .
[4] Kamal Choudhary,et al. Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials , 2016 .
[5] Anubhav Jain,et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .
[6] Yong-Gang Li. Rock Anisotropy, Fracture and Earthquake Assessment , 2016 .
[7] Herbert F. Wang,et al. Single Crystal Elastic Constants and Calculated Aggregate Properties. A Handbook , 1971 .
[8] Francesca Tavazza,et al. Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization , 2015 .
[9] J. R. Beeler,et al. INTERATOMIC POTENTIALS AND SIMULATION OF LATTICE DEFECTS. Battelle Institute Materials Science Colloquia, Seattle, Washington and Harrison Hot Springs, British Columbia, June 14--19, 1971. , 1972 .
[10] X. W. Zhou,et al. Embedded-ion method: An analytical energy-conserving charge-transfer interatomic potential and its application to the La-Br system , 2008 .
[11] Cormac Toher,et al. Charting the complete elastic properties of inorganic crystalline compounds , 2015, Scientific Data.
[12] Masoud Aryanpour,et al. Development of a reactive force field for iron-oxyhydroxide systems. , 2010, The journal of physical chemistry. A.
[13] Christina Freytag,et al. The Definitive Guide To Mongodb The Nosql Database For Cloud And Desktop Computing , 2016 .
[14] P. Paufler,et al. Smithells Metals Reference Book. Butterworth-Heinemann Ltd., Oxford, 1992. 1746 Seiten, Preis 150 £, ISBN 0-7506-1020-4 , 1993 .
[15] Charles R. Severance,et al. Discovering JavaScript Object Notation , 2012, Computer.
[16] J. Tersoff,et al. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.
[17] S. Curtarolo,et al. AFLOW: An automatic framework for high-throughput materials discovery , 2012, 1308.5715.
[18] A. V. Duin,et al. ReaxFF: A Reactive Force Field for Hydrocarbons , 2001 .
[19] Kristin A. Persson,et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation , 2013 .
[20] J. Tersoff,et al. New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.
[21] M. Baskes,et al. Modified embedded-atom potentials for cubic materials and impurities. , 1992, Physical review. B, Condensed matter.
[22] Anubhav Jain,et al. Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases , 2016 .
[23] Morihiko Nakamura,et al. Elastic constants of some transition- metal- disilicide single crystals , 1994 .
[24] R. Hearmon,et al. The Elastic Constants of Anisotropic Materials , 1946 .
[25] Hanchen Huang,et al. Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials , 1995 .
[26] C. Brooks. Computer simulation of liquids , 1989 .
[27] Surya R. Kalidindi,et al. Application of data science tools to quantify and distinguish between structures and models in molecular dynamics datasets , 2015, Nanotechnology.
[28] Weber,et al. Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.
[29] P. Luksch,et al. New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design. , 2002, Acta crystallographica. Section B, Structural science.
[30] S. Stuart,et al. A reactive potential for hydrocarbons with intermolecular interactions , 2000 .
[31] Steve Plimpton,et al. Fast parallel algorithms for short-range molecular dynamics , 1993 .
[32] Donald W. Brenner,et al. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons , 2002 .
[33] Franziska Frankfurter,et al. Smithells Metals Reference Book , 2016 .
[34] Tzu-Ray Shan,et al. Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials , 2011 .
[35] Hong Ding,et al. PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds , 2015, Comput. Phys. Commun..
[36] Heng Tao Shen,et al. Principal Component Analysis , 2009, Encyclopedia of Biometrics.
[37] Alex V Vasenkov,et al. Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation. , 2012, The journal of physical chemistry. A.
[38] David S. Sholl,et al. Density Functional Theory , 2009 .
[39] A. Petford-Long,et al. Atomic scale structure of sputtered metal multilayers , 2001 .
[40] G. P. P. Pun,et al. Development of an interatomic potential for the Ni-Al system , 2009 .
[41] D. C. Stouffer,et al. Inelastic Deformation of Metals: Models, Mechanical Properties, and Metallurgy , 1996 .
[42] D. Sholl,et al. Density Functional Theory: A Practical Introduction , 2009 .
[43] Karsten W. Jacobsen,et al. An object-oriented scripting interface to a legacy electronic structure code , 2002, Comput. Sci. Eng..
[44] J. Smith,et al. Elastic constants of some MAl2 single crystals , 1974 .
[45] Gordon E. Moore. Semiconductor Rams - a Status Report , 1971, Computer.
[46] Y. P. Varshni. Temperature Dependence of the Elastic Constants , 1970 .
[47] Masahiro Koiwa,et al. Single-crystal elastic constants of intermetallic compounds , 1996 .
[48] Baerends,et al. Cohesive energy of 3d transition metals: Density functional theory atomic and bulk calculations. , 1996, Physical review. B, Condensed matter.
[49] Kai Nordlund,et al. Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride , 2003 .
[50] Francesca Tavazza,et al. Considerations for choosing and using force fields and interatomic potentials in materials science and engineering , 2013 .
[51] Muratahan Aykol,et al. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) , 2013 .
[52] Hideyuki Yasuda,et al. Elasticity of Ni-based L12-type intermetallic compounds , 1992 .
[53] Tzu-Ray Shan,et al. Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials , 2013 .
[54] Robert Isaac Jaffee,et al. INTERATOMIC POTENTIALS AND SIMULATION OF LATTICE DEFECTS , 1972 .
[55] M. Baskes,et al. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals , 1984 .
[56] Lei Cheng,et al. The Electrolyte Genome project: A big data approach in battery materials discovery , 2015 .
[57] Chris Jones,et al. Interatomic potentials for ternary Nb - Ti - Al alloys , 1996 .
[58] James P. Sethna,et al. The potential of atomistic simulations and the knowledgebase of interatomic models , 2011 .