Embedded-atom-method tantalum potential developed by the force-matching method
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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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].”
From Bayesian ensemble approach to error estimation of interatomic potentials. (2004) · cites this paper as [16]
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Bayesian ensemble approach to error estimation of interatomic potentials.
Frederiksen, S. L., Jacobsen, K. W., Brown, K. S., & Sethna, J. P. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.165501 · Cited by 143 · see citing works
- 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
- Publisher
- American Physical Society (APS)
- 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
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- 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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