DOI: 10.1016/j.actamat.2015.08.052. Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys

Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys

10.1016/j.actamat.2015.08.052

Crossref journal-article

Elsevier BV

Acta Materialia (78)

Bibliography

Purja Pun, G. P., Darling, K. A., Kecskes, L. J., & Mishin, Y. (2015). Angular-dependent interatomic potential for the CuâTa system and its application to structural stability of nano-crystalline alloys. Acta Materialia, 100, 377â391.

Authors 4

G.P. Purja Pun (first)
K.A. Darling (additional)
L.J. Kecskes (additional)
Y. Mishin (additional)

References 89 Referenced 105

10.1016/j.pmatsci.2004.07.001 / Prog. Mater. Sci. / Alloys created between immiscible elements by Ma (2005)
10.1007/s10853-008-2870-0 / J. Mater. Sci. / Stabilization of nanocrystalline grain sizes by solute additions by Koch (2008)
10.1016/j.scriptamat.2009.03.003 / Scr. Mater. / Yield strength in nanocrystalline Cu during high strain rate deformation by Vo (2009)
10.1016/j.scriptamat.2010.07.009 / Scr. Mater. / Microstructural stability of nanostructured Cu alloys during high-temperature irradiation by Vo (2010)
10.1016/j.scriptamat.2011.06.048 / Scr. Mater. / Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping by Vo (2011)
10.1016/j.scriptamat.2012.06.031 / Scr. Mater. / Grain boundary doping strengthens nano-crystalline copper alloys by Ozerinc (2012)
10.1016/j.actamat.2012.01.011 / Acta Mater. / Stabilization and strengthening of nanocrystalline copper by alloying with tantalum by Frolov (2012)
10.1016/j.jallcom.2013.03.177 / J. Alloys Compd. / Grain size stabilization of nanocrystalline copper at high temperatures by alloying with tantalum by Darling (2013)
10.1016/j.actamat.2014.04.074 / Acta Mater. / Microstructure and mechanical properties of bulk nanostructured Cu–Ta alloys consolidated by equal channel angular extrusion by Darling (2014)
10.1016/j.commatsci.2013.10.018 / Comput. Mater. Sci. / Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps by Darling (2014)
10.1007/s10853-013-7836-1 / J. Mater. Sci. / Review of thermal stability of nanomaterials by Andrievski (2014)
{'key': '10.1016/j.actamat.2015.08.052_b0060', 'series-title': 'Binary Alloy Phase Diagrams', 'year': '1986'} / Binary Alloy Phase Diagrams (1986)
10.1016/0001-6160(85)90214-7 / Acta Metall. / On the Zener drag by Nes (1985)
10.1088/0370-1301/64/9/303 / Proc. Phys. Soc. London B / The deformation and ageing of mild steel. 3. Discussion of results by Hall (1951)
{'key': '10.1016/j.actamat.2015.08.052_b0075', 'first-page': '25', 'article-title': 'The cleavage strength of polycrystals', 'volume': '174', 'author': 'Petch', 'year': '1953', 'journal-title': 'J. Iron Steel Inst.'} / J. Iron Steel Inst. / The cleavage strength of polycrystals by Petch (1953)
10.1038/142569b0 / Nature / Structure of age-hardened aluminum–copper alloys by Guinier (1938)
10.1098/rspa.1938.0152 / Proc. R. Soc. London A / Structure of age-hardened aluminum–copper alloys by Preston (1938)
10.1016/S1359-6462(01)00713-8 / Scr. Mater. / The mechanism of the inverse Hall–Petch relation of nano-crystals by Takeuchi (2001)
{'key': '10.1016/j.actamat.2015.08.052_b0095', 'series-title': 'Handbook of Materials Modeling', 'year': '2005'} / Handbook of Materials Modeling (2005)
10.1103/PhysRevB.77.094131 / Phys. Rev. B / Interatomic potential for the Cu–Ta system and its application to surface wetting and dewetting by Hashibon (2008)
10.1103/PhysRevB.29.6443 / Phys. Rev. B / Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals by Daw (1984)
10.1103/PhysRevB.63.224106 / Phys. Rev. B / Structural stability and lattice defects in copper: ab initio, tight-binding and embedded-atom calculations by Mishin (2001)
10.1016/j.actamat.2006.06.034 / Acta Mater. / Angular-dependent interatomic potential for tantalum by Mishin (2006)
10.1080/01418618708204464 / Philos. Mag. A / An improved N-body semi-empirical model for body-centred cubic transition metals by Ackland (1987)
10.1103/PhysRevB.46.2727 / Phys. Rev. B / Modified embedded-atom potentials for cubic metals and impurities by Baskes (1992)
10.1016/S0040-6090(02)00349-8 / Thin Solid Films / Thin Ta films: growth, stability, and diffusion studied by molecular-dynamics simulations by Klaver (2002)
10.1103/PhysRevB.67.125101 / Phys. Rev. B / Embedded-atom-method tantalum potential developed by the force-matching method by Li (2003)
10.1103/PhysRevB.69.144113 / Phys. Rev. B / Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers by Zhou (2004)
10.1103/PhysRevB.88.134101 / Phys. Rev. B / Shock-induced plasticity in tantalum single crystals: interatomic potentials and large-scale molecular-dynamics simulations by Ravelo (2013)
10.1016/j.actamat.2005.05.001 / Acta Mater. / Phase stability in the Fe–Ni system: investigation by first-principles calculations and atomistic simulations by Mishin (2005)
10.1103/PhysRevB.82.144115 / Phys. Rev. B / Angular-dependent interatomic potential for the aluminum–hydrogen system by Apostol (2010)
10.1103/PhysRevB.83.054116 / Phys. Rev. B / Interatomic potential for the Al–Cu system by Apostol (2011)
10.1103/PhysRevB.39.12554 / Phys. Rev. B / Alloy models with the embedded-atom method by Johnson (1989)
{'key': '10.1016/j.actamat.2015.08.052_b0170', 'series-title': 'Handbook of Materials Modeling', 'first-page': '459', 'article-title': 'Interatomic potentials for metals', 'author': 'Mishin', 'year': '2005'} / Handbook of Materials Modeling / Interatomic potentials for metals by Mishin (2005)
10.1080/01418610108216657 / Philos. Mag. A / Calculation of point defect entropy in metals by Mishin (2001)
{'key': '10.1016/j.actamat.2015.08.052_b0180', 'series-title': 'Classical and Quantum Dynamics in Condensed Phase Simulations', 'article-title': 'Nudged elastic band method for finding minimum energy paths of transitions', 'author': 'Jónsson', 'year': '1998'} / Classical and Quantum Dynamics in Condensed Phase Simulations / Nudged elastic band method for finding minimum energy paths of transitions by Jónsson (1998)
10.1063/1.1323224 / J. Chem. Phys. / Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points by Henkelman (2000)
{'key': '10.1016/j.actamat.2015.08.052_b0190', 'first-page': '1', 'article-title': 'Theory of the core structures of dislocations in bcc metals', 'volume': '5', 'author': 'Vitek', 'year': '1974', 'journal-title': 'Crystal Lattice Defects'} / Crystal Lattice Defects / Theory of the core structures of dislocations in bcc metals by Vitek (1974)
10.1006/jcph.1995.1039 / J. Comput. Phys. / Fast parallel algorithms for short-range molecular-dynamics by Plimpton (1995)
10.1016/j.cpc.2011.04.019 / Comput. Phys. Commun. / Phonon dispersion measured directly from molecular dynamics simulations by Kong (2011)
10.1103/PhysRev.136.A781 / Phys. Rev. / Lattice dynamics of tantalum by Woods (1964)
10.1080/0141861021000034568 / Philos. Mag. / Density functional theory studies of screw dislocation core structures in bcc metals by Frederiksen (2003)
10.1103/PhysRevB.81.045410 / Phys. Rev. B / Microstructure of a Cu film grown on bcc Ta (100) by large-scale molecular-dynamics simulations by Lazic (2010)
10.1016/j.actamat.2015.01.073 / Acta Mater. / On spinodal decomposition in Cu–34at.%Ta thin films – an atom probe tomography and transmission electron microscopy study by Müller (2015)
10.1088/0965-0393/22/3/034002 / Model. Simul. Mater. Sci. Eng. / A new method for development of bond-order potentials for transition bcc metals by Lin (2014)
10.1088/0965-0393/7/3/306 / Modell. Simul. Mater. Sci. Eng. / A study of the applicability of many-body central force potentials in NiAl and TiAl by Paidar (1999)
10.1080/14786430903258184 / Philos. Mag. / Development of an interatomic potential for the Ni–Al system by Purja Pun (2009)
10.1063/1.1474581 / J. Chem. Phys. / The melting lines of model systems calculated from coexistence simulations by Morris (2002)
10.1103/PhysRevB.82.174113 / Phys. Rev. B / Effect of nonhydrostatic stresses on solid-fluid equilibrium. I. Bulk thermodynamics by Frolov (2010)
10.1016/j.actamat.2003.11.026 / Acta Mater. / Atomistic modeling of the γ and γ′ phases of the Ni–Al system by Mishin (2004)
10.1016/j.commatsci.2012.02.002 / Comput. Mater. Sci. / AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations by Curtarolo (2012)
10.1007/s11837-013-0755-4 / JOM / Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD) by Saal (2013)
10.1103/PhysRevLett.104.055701 / Phys. Rev. Lett. / Stable nanocolloidal structures in metallic systems by Frolov (2010)
10.1103/PhysRevE.74.021306 / Phys. Rev. E / Analysis of granular flow in a pebble-bed nuclear reactor by Rycroft (2006)
10.1063/1.3215722 / Chaos / A three-dimensional voronoi cell library in C++ by Rycroft (2009)
10.1016/j.actamat.2012.01.008 / Acta Mater. / Grain boundary migration and grain rotation studied by molecular dynamics by Trautt (2012)
10.1016/j.actamat.2012.08.018 / Acta Mater. / Coupled motion of asymmetrical tilt grain boundaries: molecular dynamics and phase field crystal simulations by Trautt (2012)
10.1088/0965-0393/18/1/015012 / Model. Simul. Mater. Sci. Eng. / Visualization and analysis of atomistic simulation data with OVITO – the open visualization tool by Stukowski (2010)
{'key': '10.1016/j.actamat.2015.08.052_b0295', 'series-title': 'Understanding Molecular Simulation: From Algorithms to Applications', 'author': 'Frenkel', 'year': '2002'} / Understanding Molecular Simulation: From Algorithms to Applications by Frenkel (2002)
10.1103/PhysRevB.69.195407 / Phys. Rev. B / Effect of surface stress on Ni segregatin in (110) NiAl thin films by Brown (2004)
10.1016/j.actamat.2005.01.027 / Acta Mater. / Segregation and structural transformations at Σ3 grain boundaries in NiAl: a Monte Carlo study by Brown (2005)
10.1088/0965-0393/22/4/045001 / Model. Simul. Mater. Sci. Eng. / Calculation of the γ/γ′ interface free energy in the Ni–Al system by the capillary fluctuation method by Mishin (2014)
10.1016/j.actamat.2015.08.052 / Acta Mater. / Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys by Purja Pun (2015)
10.1103/PhysRev.130.1324 / Phys. Rev. / Elastic constants of tantalum, tungsten, and molybdenum by Featherston (1963)
10.1103/PhysRevB.76.104104 / Phys. Rev. B. / First-principles study of the relations between the elastic constants, phonon dispersion curves, and melting temperatures of bcc Ta at pressures up to 1000GPa by Foata-Prestavoine (2007)
10.1016/j.commatsci.2011.05.035 / Comput. Mater. Sci. / First-principles investigation on metal tantalum under conditions of electronic excitation by Feng (2011)
10.1088/1674-1056/21/12/127102 / Chin. Phys. B / Thermodynamics and elastic properties of Ta from first-principles calculations by Qiang (2012)
10.1103/PhysRevB.51.9526 / Phys. Rev. B / Vacancy-formation energies for fcc and bcc transition metals by Korhonen (1995)
10.1016/j.commatsci.2005.09.008 / Comp. Mater. Sci. / First principles study of tantalum thermodynamics by the statistical moment method by Hung (2006)
{'key': '10.1016/j.actamat.2015.08.052_b0350', 'first-page': '855', 'article-title': 'Vacancy formation enthalpy at high pressures in tantalum', 'volume': '15', 'author': 'Mukherjee', 'year': '2003', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter / Vacancy formation enthalpy at high pressures in tantalum by Mukherjee (2003)
10.1103/PhysRevB.60.7001 / Phys. Rev B. / First-principles study of vacancy formation and migration energies in tantalum by Satta (1999)
10.1103/PhysRevB.77.214101 / Phys. Rev. B. / Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure by Koči (2008)
10.1103/PhysRevB.65.064103 / Phys. Rev. B / High-pressure thermoelasticity of body-centered-cubic tantalum by Gülseren (2002)
10.1103/PhysRevB.72.214101 / Phys. Rev. B. / First-principles equations of state and elastic properties of seven metals by Bercegeay (2005)
10.1103/PhysRevB.69.092106 / Phys. Rev. B. / Refinement of the equation of state of tantalum by Dewaele (2004)
10.1016/j.susc.2005.09.029 / Surf. Sci. / Surface atomic structure and energetics of tantalum by Kiejna (2005)
10.1016/S0039-6028(98)00363-X / Surf. Sci. / The surface energy of metals by Vitos (1998)
10.1103/PhysRevB.52.11784 / Phys. Rev B. / Ab inition pseudopotential calculations of the atomic and electronic structure of the Ta (100) and (110) surfaces by Wu (1995)
{'key': '10.1016/j.actamat.2015.08.052_b0395', 'series-title': 'American Institute of Physics Handbook', 'year': '1957'} / American Institute of Physics Handbook (1957)
{'key': '10.1016/j.actamat.2015.08.052_b0400', 'series-title': 'Introduction to Sold State Physics', 'author': 'Kittel', 'year': '1986'} / Introduction to Sold State Physics by Kittel (1986)
{'key': '10.1016/j.actamat.2015.08.052_b0405', 'article-title': 'Atomic Defects in Metals', 'volume': 'vol. 25', 'author': 'Ehrhart', 'year': '1991'} / Atomic Defects in Metals by Ehrhart (1991)
10.1103/PhysRevB.81.094108 / Phys. Rev. B / Anomalies in the response of V, Nb, and Ta to tensile and shear loading: ab initio density functional theory calculations by Nagasako (2010)
10.1103/PhysRevB.73.020101 / Phys. Rev. B / Self-interstitial atom defects in bcc transition metals: group-specific trends by Nguyen-Manh (2006)
10.1088/0305-4608/9/5/006 / J. Phys. F: Metal Phys. / Pressure derivatives of the elastic moduli of bcc Ti–V–Cr, Nb–Mo and Ta–W alloys by Katahara (1979)
10.1103/PhysRevB.59.8526 / Phys. Rev. B / Equation of state of tantalum to 174GPa by Cynn (1999)
10.1103/PhysRevB.70.094112 / Phys. Rev. B / Equations of state of six metals above 94GPa by Dewaele (2004)
10.1103/PhysRevLett.84.3220 / Phys. Rev. Lett. / Calculated equation of state of Al, Cu, Ta, Mo and W to 1000GPa by Wang (2000)
10.3390/ijms10104342 / Int. J. Mol. Sci. / First-principles molecular dynamics calculations of the equation of state for tantalum by Ono (2009)
{'key': '10.1016/j.actamat.2015.08.052_b0445', 'volume': 'vol. 12', 'year': '1975'} (1975)

Dates

Type	When
Created	9 years, 11 months ago (Sept. 7, 2015, 8:47 a.m.)
Deposited	3 years, 4 months ago (April 10, 2022, 9:12 a.m.)
Indexed	5 days, 1 hour ago (Aug. 20, 2025, 7:24 a.m.)
Issued	9 years, 9 months ago (Nov. 1, 2015)
Published	9 years, 9 months ago (Nov. 1, 2015)
Published Print	9 years, 9 months ago (Nov. 1, 2015)

Funders 1

U.S. Army Research Office 10.13039/100000183 Army Research Office
Region: Americas
gov (National government)
Labels5
1. U.S. Army Research Office
2. United States Army Research Office
3. U.S. Army Research Laboratory's Army Research Office
4. ARL's Army Research Office
5. ARO

BibTeX

@article{Purja_Pun_2015, title={Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys}, volume={100}, ISSN={1359-6454}, url={http://dx.doi.org/10.1016/j.actamat.2015.08.052}, DOI={10.1016/j.actamat.2015.08.052}, journal={Acta Materialia}, publisher={Elsevier BV}, author={Purja Pun, G.P. and Darling, K.A. and Kecskes, L.J. and Mishin, Y.}, year={2015}, month=nov, pages={377–391} }

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      "article-title": "Structure of age-hardened aluminum\u2013copper alloys",
      "volume": "142",
      "author": "Guinier",
      "year": "1938",
      "journal-title": "Nature"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0085",
      "doi-asserted-by": "crossref",
      "first-page": "526",
      "DOI": "10.1098/rspa.1938.0152",
      "article-title": "Structure of age-hardened aluminum\u2013copper alloys",
      "volume": "167",
      "author": "Preston",
      "year": "1938",
      "journal-title": "Proc. R. Soc. London A"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0090",
      "doi-asserted-by": "crossref",
      "first-page": "1483",
      "DOI": "10.1016/S1359-6462(01)00713-8",
      "article-title": "The mechanism of the inverse Hall\u2013Petch relation of nano-crystals",
      "volume": "44",
      "author": "Takeuchi",
      "year": "2001",
      "journal-title": "Scr. Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0095",
      "series-title": "Handbook of Materials Modeling",
      "year": "2005"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0100",
      "doi-asserted-by": "crossref",
      "first-page": "094131",
      "DOI": "10.1103/PhysRevB.77.094131",
      "article-title": "Interatomic potential for the Cu\u2013Ta system and its application to surface wetting and dewetting",
      "volume": "77",
      "author": "Hashibon",
      "year": "2008",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0105",
      "doi-asserted-by": "crossref",
      "first-page": "6443",
      "DOI": "10.1103/PhysRevB.29.6443",
      "article-title": "Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals",
      "volume": "29",
      "author": "Daw",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0110",
      "doi-asserted-by": "crossref",
      "first-page": "224106",
      "DOI": "10.1103/PhysRevB.63.224106",
      "article-title": "Structural stability and lattice defects in copper: ab initio, tight-binding and embedded-atom calculations",
      "volume": "63",
      "author": "Mishin",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0115",
      "doi-asserted-by": "crossref",
      "first-page": "5013",
      "DOI": "10.1016/j.actamat.2006.06.034",
      "article-title": "Angular-dependent interatomic potential for tantalum",
      "volume": "54",
      "author": "Mishin",
      "year": "2006",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0120",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1080/01418618708204464",
      "article-title": "An improved N-body semi-empirical model for body-centred cubic transition metals",
      "volume": "56",
      "author": "Ackland",
      "year": "1987",
      "journal-title": "Philos. Mag. A"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0125",
      "doi-asserted-by": "crossref",
      "first-page": "2727",
      "DOI": "10.1103/PhysRevB.46.2727",
      "article-title": "Modified embedded-atom potentials for cubic metals and impurities",
      "volume": "46",
      "author": "Baskes",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0130",
      "doi-asserted-by": "crossref",
      "first-page": "110",
      "DOI": "10.1016/S0040-6090(02)00349-8",
      "article-title": "Thin Ta films: growth, stability, and diffusion studied by molecular-dynamics simulations",
      "volume": "413",
      "author": "Klaver",
      "year": "2002",
      "journal-title": "Thin Solid Films"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0135",
      "doi-asserted-by": "crossref",
      "first-page": "125101",
      "DOI": "10.1103/PhysRevB.67.125101",
      "article-title": "Embedded-atom-method tantalum potential developed by the force-matching method",
      "volume": "67",
      "author": "Li",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0140",
      "doi-asserted-by": "crossref",
      "first-page": "144113",
      "DOI": "10.1103/PhysRevB.69.144113",
      "article-title": "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers",
      "volume": "69",
      "author": "Zhou",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0145",
      "doi-asserted-by": "crossref",
      "first-page": "134101",
      "DOI": "10.1103/PhysRevB.88.134101",
      "article-title": "Shock-induced plasticity in tantalum single crystals: interatomic potentials and large-scale molecular-dynamics simulations",
      "volume": "88",
      "author": "Ravelo",
      "year": "2013",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0150",
      "doi-asserted-by": "crossref",
      "first-page": "4029",
      "DOI": "10.1016/j.actamat.2005.05.001",
      "article-title": "Phase stability in the Fe\u2013Ni system: investigation by first-principles calculations and atomistic simulations",
      "volume": "53",
      "author": "Mishin",
      "year": "2005",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0155",
      "doi-asserted-by": "crossref",
      "first-page": "144115",
      "DOI": "10.1103/PhysRevB.82.144115",
      "article-title": "Angular-dependent interatomic potential for the aluminum\u2013hydrogen system",
      "volume": "82",
      "author": "Apostol",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0160",
      "doi-asserted-by": "crossref",
      "first-page": "054116",
      "DOI": "10.1103/PhysRevB.83.054116",
      "article-title": "Interatomic potential for the Al\u2013Cu system",
      "volume": "83",
      "author": "Apostol",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0165",
      "doi-asserted-by": "crossref",
      "first-page": "12554",
      "DOI": "10.1103/PhysRevB.39.12554",
      "article-title": "Alloy models with the embedded-atom method",
      "volume": "39",
      "author": "Johnson",
      "year": "1989",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0170",
      "series-title": "Handbook of Materials Modeling",
      "first-page": "459",
      "article-title": "Interatomic potentials for metals",
      "author": "Mishin",
      "year": "2005"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0175",
      "doi-asserted-by": "crossref",
      "first-page": "2591",
      "DOI": "10.1080/01418610108216657",
      "article-title": "Calculation of point defect entropy in metals",
      "volume": "81",
      "author": "Mishin",
      "year": "2001",
      "journal-title": "Philos. Mag. A"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0180",
      "series-title": "Classical and Quantum Dynamics in Condensed Phase Simulations",
      "article-title": "Nudged elastic band method for finding minimum energy paths of transitions",
      "author": "J\u00f3nsson",
      "year": "1998"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0185",
      "doi-asserted-by": "crossref",
      "first-page": "9978",
      "DOI": "10.1063/1.1323224",
      "article-title": "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points",
      "volume": "113",
      "author": "Henkelman",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0190",
      "first-page": "1",
      "article-title": "Theory of the core structures of dislocations in bcc metals",
      "volume": "5",
      "author": "Vitek",
      "year": "1974",
      "journal-title": "Crystal Lattice Defects"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0195",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1006/jcph.1995.1039",
      "article-title": "Fast parallel algorithms for short-range molecular-dynamics",
      "volume": "117",
      "author": "Plimpton",
      "year": "1995",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0200",
      "doi-asserted-by": "crossref",
      "first-page": "2201",
      "DOI": "10.1016/j.cpc.2011.04.019",
      "article-title": "Phonon dispersion measured directly from molecular dynamics simulations",
      "volume": "182",
      "author": "Kong",
      "year": "2011",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0205",
      "doi-asserted-by": "crossref",
      "first-page": "A781",
      "DOI": "10.1103/PhysRev.136.A781",
      "article-title": "Lattice dynamics of tantalum",
      "volume": "136",
      "author": "Woods",
      "year": "1964",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0210",
      "doi-asserted-by": "crossref",
      "first-page": "365",
      "DOI": "10.1080/0141861021000034568",
      "article-title": "Density functional theory studies of screw dislocation core structures in bcc metals",
      "volume": "83",
      "author": "Frederiksen",
      "year": "2003",
      "journal-title": "Philos. Mag."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0215",
      "doi-asserted-by": "crossref",
      "first-page": "045410",
      "DOI": "10.1103/PhysRevB.81.045410",
      "article-title": "Microstructure of a Cu film grown on bcc Ta (100) by large-scale molecular-dynamics simulations",
      "volume": "81",
      "author": "Lazic",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0220",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1016/j.actamat.2015.01.073",
      "article-title": "On spinodal decomposition in Cu\u201334at.%Ta thin films \u2013 an atom probe tomography and transmission electron microscopy study",
      "volume": "89",
      "author": "M\u00fcller",
      "year": "2015",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0225",
      "doi-asserted-by": "crossref",
      "first-page": "034002",
      "DOI": "10.1088/0965-0393/22/3/034002",
      "article-title": "A new method for development of bond-order potentials for transition bcc metals",
      "volume": "22",
      "author": "Lin",
      "year": "2014",
      "journal-title": "Model. Simul. Mater. Sci. Eng."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0230",
      "doi-asserted-by": "crossref",
      "first-page": "369",
      "DOI": "10.1088/0965-0393/7/3/306",
      "article-title": "A study of the applicability of many-body central force potentials in NiAl and TiAl",
      "volume": "7",
      "author": "Paidar",
      "year": "1999",
      "journal-title": "Modell. Simul. Mater. Sci. Eng."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0235",
      "doi-asserted-by": "crossref",
      "first-page": "3245",
      "DOI": "10.1080/14786430903258184",
      "article-title": "Development of an interatomic potential for the Ni\u2013Al system",
      "volume": "89",
      "author": "Purja Pun",
      "year": "2009",
      "journal-title": "Philos. Mag."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0240",
      "doi-asserted-by": "crossref",
      "first-page": "9352",
      "DOI": "10.1063/1.1474581",
      "article-title": "The melting lines of model systems calculated from coexistence simulations",
      "volume": "116",
      "author": "Morris",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0245",
      "doi-asserted-by": "crossref",
      "first-page": "174113",
      "DOI": "10.1103/PhysRevB.82.174113",
      "article-title": "Effect of nonhydrostatic stresses on solid-fluid equilibrium. I. Bulk thermodynamics",
      "volume": "82",
      "author": "Frolov",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0250",
      "doi-asserted-by": "crossref",
      "first-page": "1451",
      "DOI": "10.1016/j.actamat.2003.11.026",
      "article-title": "Atomistic modeling of the \u03b3 and \u03b3\u2032 phases of the Ni\u2013Al system",
      "volume": "52",
      "author": "Mishin",
      "year": "2004",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0255",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1016/j.commatsci.2012.02.002",
      "article-title": "AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations",
      "volume": "58",
      "author": "Curtarolo",
      "year": "2012",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0260",
      "doi-asserted-by": "crossref",
      "first-page": "1501",
      "DOI": "10.1007/s11837-013-0755-4",
      "article-title": "Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)",
      "volume": "65",
      "author": "Saal",
      "year": "2013",
      "journal-title": "JOM"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0265",
      "doi-asserted-by": "crossref",
      "first-page": "055701",
      "DOI": "10.1103/PhysRevLett.104.055701",
      "article-title": "Stable nanocolloidal structures in metallic systems",
      "volume": "104",
      "author": "Frolov",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0270",
      "doi-asserted-by": "crossref",
      "first-page": "021306",
      "DOI": "10.1103/PhysRevE.74.021306",
      "article-title": "Analysis of granular flow in a pebble-bed nuclear reactor",
      "volume": "74",
      "author": "Rycroft",
      "year": "2006",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0275",
      "doi-asserted-by": "crossref",
      "first-page": "041111",
      "DOI": "10.1063/1.3215722",
      "article-title": "A three-dimensional voronoi cell library in C++",
      "volume": "19",
      "author": "Rycroft",
      "year": "2009",
      "journal-title": "Chaos"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0280",
      "doi-asserted-by": "crossref",
      "first-page": "2407",
      "DOI": "10.1016/j.actamat.2012.01.008",
      "article-title": "Grain boundary migration and grain rotation studied by molecular dynamics",
      "volume": "60",
      "author": "Trautt",
      "year": "2012",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0285",
      "doi-asserted-by": "crossref",
      "first-page": "6528",
      "DOI": "10.1016/j.actamat.2012.08.018",
      "article-title": "Coupled motion of asymmetrical tilt grain boundaries: molecular dynamics and phase field crystal simulations",
      "volume": "60",
      "author": "Trautt",
      "year": "2012",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0290",
      "doi-asserted-by": "crossref",
      "first-page": "015012",
      "DOI": "10.1088/0965-0393/18/1/015012",
      "article-title": "Visualization and analysis of atomistic simulation data with OVITO \u2013 the open visualization tool",
      "volume": "18",
      "author": "Stukowski",
      "year": "2010",
      "journal-title": "Model. Simul. Mater. Sci. Eng."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0295",
      "series-title": "Understanding Molecular Simulation: From Algorithms to Applications",
      "author": "Frenkel",
      "year": "2002"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0300",
      "doi-asserted-by": "crossref",
      "first-page": "195407",
      "DOI": "10.1103/PhysRevB.69.195407",
      "article-title": "Effect of surface stress on Ni segregatin in (110) NiAl thin films",
      "volume": "69",
      "author": "Brown",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0305",
      "doi-asserted-by": "crossref",
      "first-page": "2149",
      "DOI": "10.1016/j.actamat.2005.01.027",
      "article-title": "Segregation and structural transformations at \u03a33 grain boundaries in NiAl: a Monte Carlo study",
      "volume": "53",
      "author": "Brown",
      "year": "2005",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0310",
      "doi-asserted-by": "crossref",
      "first-page": "045001",
      "DOI": "10.1088/0965-0393/22/4/045001",
      "article-title": "Calculation of the \u03b3/\u03b3\u2032 interface free energy in the Ni\u2013Al system by the capillary fluctuation method",
      "volume": "22",
      "author": "Mishin",
      "year": "2014",
      "journal-title": "Model. Simul. Mater. Sci. Eng."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0315",
      "doi-asserted-by": "crossref",
      "first-page": "377",
      "DOI": "10.1016/j.actamat.2015.08.052",
      "article-title": "Angular-dependent interatomic potential for the Cu\u2013Ta system and its application to structural stability of nano-crystalline alloys",
      "volume": "100",
      "author": "Purja Pun",
      "year": "2015",
      "journal-title": "Acta Mater."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0320",
      "doi-asserted-by": "crossref",
      "first-page": "1324",
      "DOI": "10.1103/PhysRev.130.1324",
      "article-title": "Elastic constants of tantalum, tungsten, and molybdenum",
      "volume": "130",
      "author": "Featherston",
      "year": "1963",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0325",
      "doi-asserted-by": "crossref",
      "first-page": "104104",
      "DOI": "10.1103/PhysRevB.76.104104",
      "article-title": "First-principles study of the relations between the elastic constants, phonon dispersion curves, and melting temperatures of bcc Ta at pressures up to 1000GPa",
      "volume": "76",
      "author": "Foata-Prestavoine",
      "year": "2007",
      "journal-title": "Phys. Rev. B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0330",
      "doi-asserted-by": "crossref",
      "first-page": "3110",
      "DOI": "10.1016/j.commatsci.2011.05.035",
      "article-title": "First-principles investigation on metal tantalum under conditions of electronic excitation",
      "volume": "50",
      "author": "Feng",
      "year": "2011",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0335",
      "doi-asserted-by": "crossref",
      "first-page": "127102",
      "DOI": "10.1088/1674-1056/21/12/127102",
      "article-title": "Thermodynamics and elastic properties of Ta from first-principles calculations",
      "volume": "21",
      "author": "Qiang",
      "year": "2012",
      "journal-title": "Chin. Phys. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0340",
      "doi-asserted-by": "crossref",
      "first-page": "9526",
      "DOI": "10.1103/PhysRevB.51.9526",
      "article-title": "Vacancy-formation energies for fcc and bcc transition metals",
      "volume": "51",
      "author": "Korhonen",
      "year": "1995",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0345",
      "doi-asserted-by": "crossref",
      "first-page": "565",
      "DOI": "10.1016/j.commatsci.2005.09.008",
      "article-title": "First principles study of tantalum thermodynamics by the statistical moment method",
      "volume": "37",
      "author": "Hung",
      "year": "2006",
      "journal-title": "Comp. Mater. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0350",
      "first-page": "855",
      "article-title": "Vacancy formation enthalpy at high pressures in tantalum",
      "volume": "15",
      "author": "Mukherjee",
      "year": "2003",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0355",
      "doi-asserted-by": "crossref",
      "first-page": "7001",
      "DOI": "10.1103/PhysRevB.60.7001",
      "article-title": "First-principles study of vacancy formation and migration energies in tantalum",
      "volume": "60",
      "author": "Satta",
      "year": "1999",
      "journal-title": "Phys. Rev B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0360",
      "doi-asserted-by": "crossref",
      "first-page": "214101",
      "DOI": "10.1103/PhysRevB.77.214101",
      "article-title": "Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure",
      "volume": "77",
      "author": "Ko\u010di",
      "year": "2008",
      "journal-title": "Phys. Rev. B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0365",
      "doi-asserted-by": "crossref",
      "first-page": "064103",
      "DOI": "10.1103/PhysRevB.65.064103",
      "article-title": "High-pressure thermoelasticity of body-centered-cubic tantalum",
      "volume": "65",
      "author": "G\u00fclseren",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0370",
      "doi-asserted-by": "crossref",
      "first-page": "214101",
      "DOI": "10.1103/PhysRevB.72.214101",
      "article-title": "First-principles equations of state and elastic properties of seven metals",
      "volume": "72",
      "author": "Bercegeay",
      "year": "2005",
      "journal-title": "Phys. Rev. B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0375",
      "doi-asserted-by": "crossref",
      "first-page": "092106",
      "DOI": "10.1103/PhysRevB.69.092106",
      "article-title": "Refinement of the equation of state of tantalum",
      "volume": "69",
      "author": "Dewaele",
      "year": "2004",
      "journal-title": "Phys. Rev. B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0380",
      "doi-asserted-by": "crossref",
      "first-page": "276",
      "DOI": "10.1016/j.susc.2005.09.029",
      "article-title": "Surface atomic structure and energetics of tantalum",
      "volume": "598",
      "author": "Kiejna",
      "year": "2005",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0385",
      "doi-asserted-by": "crossref",
      "first-page": "186",
      "DOI": "10.1016/S0039-6028(98)00363-X",
      "article-title": "The surface energy of metals",
      "volume": "411",
      "author": "Vitos",
      "year": "1998",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0390",
      "doi-asserted-by": "crossref",
      "first-page": "11784",
      "DOI": "10.1103/PhysRevB.52.11784",
      "article-title": "Ab inition pseudopotential calculations of the atomic and electronic structure of the Ta (100) and (110) surfaces",
      "volume": "52",
      "author": "Wu",
      "year": "1995",
      "journal-title": "Phys. Rev B."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0395",
      "series-title": "American Institute of Physics Handbook",
      "year": "1957"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0400",
      "series-title": "Introduction to Sold State Physics",
      "author": "Kittel",
      "year": "1986"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0405",
      "article-title": "Atomic Defects in Metals",
      "volume": "vol. 25",
      "author": "Ehrhart",
      "year": "1991"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0410",
      "doi-asserted-by": "crossref",
      "first-page": "094108",
      "DOI": "10.1103/PhysRevB.81.094108",
      "article-title": "Anomalies in the response of V, Nb, and Ta to tensile and shear loading: ab initio density functional theory calculations",
      "volume": "81",
      "author": "Nagasako",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0415",
      "doi-asserted-by": "crossref",
      "first-page": "020101(R)",
      "DOI": "10.1103/PhysRevB.73.020101",
      "article-title": "Self-interstitial atom defects in bcc transition metals: group-specific trends",
      "volume": "73",
      "author": "Nguyen-Manh",
      "year": "2006",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0420",
      "doi-asserted-by": "crossref",
      "first-page": "773",
      "DOI": "10.1088/0305-4608/9/5/006",
      "article-title": "Pressure derivatives of the elastic moduli of bcc Ti\u2013V\u2013Cr, Nb\u2013Mo and Ta\u2013W alloys",
      "volume": "9",
      "author": "Katahara",
      "year": "1979",
      "journal-title": "J. Phys. F: Metal Phys."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0425",
      "doi-asserted-by": "crossref",
      "first-page": "8526",
      "DOI": "10.1103/PhysRevB.59.8526",
      "article-title": "Equation of state of tantalum to 174GPa",
      "volume": "59",
      "author": "Cynn",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0430",
      "doi-asserted-by": "crossref",
      "first-page": "094112",
      "DOI": "10.1103/PhysRevB.70.094112",
      "article-title": "Equations of state of six metals above 94GPa",
      "volume": "70",
      "author": "Dewaele",
      "year": "2004",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0435",
      "doi-asserted-by": "crossref",
      "first-page": "3220",
      "DOI": "10.1103/PhysRevLett.84.3220",
      "article-title": "Calculated equation of state of Al, Cu, Ta, Mo and W to 1000GPa",
      "volume": "84",
      "author": "Wang",
      "year": "2000",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0440",
      "doi-asserted-by": "crossref",
      "first-page": "4342",
      "DOI": "10.3390/ijms10104342",
      "article-title": "First-principles molecular dynamics calculations of the equation of state for tantalum",
      "volume": "10",
      "author": "Ono",
      "year": "2009",
      "journal-title": "Int. J. Mol. Sci."
    },
    {
      "key": "10.1016/j.actamat.2015.08.052_b0445",
      "volume": "vol. 12",
      "year": "1975"
    }
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