Cited by 118Fusion materials and technologiesThermodynamic and Structural Properties of Metals and AlloysAdvanced Chemical Physics Studies

Embedded-atom-method tantalum potential developed by the force-matching method

Li, Youhong, Siegel, Donald J., Adams, James B., Liu, Xiang-Yang·2003·Physical Review B

Abstract

An embedded-atom-method potential for tantalum (Ta) has been carefully constructed by fitting to a combination of experimental and density-functional theory (DFT) data. The fitted data include the elastic constants, lattice constant, cohesive energy, unrelaxed vacancy formation energy, and hundreds of force data calculated by DFT for a variety of structures such as liquids, surfaces, clusters, interstitials, vacancies, and stacking faults. We also fit to the cohesive energy vs volume data from the equation of state for the body-centered-cubic (bcc) Ta and to the calculated cohesive energy using DFT for the face-centered-cubic (fcc) Ta structure. We assess the accuracy of the new potential by comparing several calculated Ta properties with those obtained from other potentials previously reported in the literature. In many cases, the new potential yields superior accuracy at a comparable or lower computational cost.

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Crossref · 10.1103/physrevb.67.125101

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  • The ensembles are formed from 1000 sets of parameters taken from Monte Carlo simulations involving 10^6 trial moves.

    “The ensembles are formed from 1000 sets of parameters taken from Monte Carlo simulations involving 10 6 trial moves [16].”

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Authors
Li, Y., Siegel, D. J., Adams, J. B., & Liu, X.-Y.
Affiliations
  • Arizona State University (US)
  • Sandia National Laboratories California (US)
Venue
Physical Review B
Published
2003-03-04
Volume
67
Issue
12
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
OpenAlex
W2140024693
Cited by
118
References
52
Citations by year
2026: 2 · 2025: 4 · 2024: 7 · 2023: 6 · 2022: 4 · 2021: 7 · 2020: 3 · 2019: 5 · 2018: 2 · 2017: 6 · 2016: 5 · 2015: 8 · 2014: 7 · 2013: 7 · 2012: 10
FWCI
2.55
Type
journal article
Language
en
Open access
closed
Locations
Physical review. B, Condensed matter (publishedVersion)
Funders
  • National Science Foundation
  • Goddard Space Flight Center
Topics
  • Physical Sciences › Materials Science › Materials Chemistry › Fusion materials and technologies
  • Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
tantalum, embedded atom method potential, interatomic potentials, elastic constants, cohesive energy, vacancy formation energy, stacking faults, interstitials, equation of state, bcc tantalum

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