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Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Starikov, Sergei ; Grigorev, Petr and Olsson, Pär LU (2024) In Computational Materials Science 233.
Abstract
We present a new classical interatomic potential designed for simulation of the W-Mo-Nb system. The angular-dependent format of the potential allows for reproduction of many important properties of pure metals and complex concentrated alloys with good accuracy. Special attention during the development and validation of the potential was paid to the description of vacancies, screw dislocations and planar defects, as well as thermo-mechanical properties. Here, the applicability of the developed model is demonstrated by studying the temperature dependence of the elastic moduli and average atomic displacement in pure metals and concentrated alloys up to the melting point.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Computational Materials Science
volume
233
article number
112734
publisher
Elsevier
external identifiers
  • scopus:85180369810
ISSN
0927-0256
DOI
10.1016/j.commatsci.2023.112734
language
English
LU publication?
yes
id
b8fa0dfb-801f-47f1-b3ea-45f0c6ce1e07
date added to LUP
2024-01-02 20:34:09
date last changed
2024-01-10 14:53:22
@article{b8fa0dfb-801f-47f1-b3ea-45f0c6ce1e07,
  abstract     = {{We present a new classical interatomic potential designed for simulation of the W-Mo-Nb system. The angular-dependent format of the potential allows for reproduction of many important properties of pure metals and complex concentrated alloys with good accuracy. Special attention during the development and validation of the potential was paid to the description of vacancies, screw dislocations and planar defects, as well as thermo-mechanical properties. Here, the applicability of the developed model is demonstrated by studying the temperature dependence of the elastic moduli and average atomic displacement in pure metals and concentrated alloys up to the melting point.}},
  author       = {{Starikov, Sergei and Grigorev, Petr and Olsson, Pär}},
  issn         = {{0927-0256}},
  language     = {{eng}},
  month        = {{01}},
  publisher    = {{Elsevier}},
  series       = {{Computational Materials Science}},
  title        = {{Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys}},
  url          = {{http://dx.doi.org/10.1016/j.commatsci.2023.112734}},
  doi          = {{10.1016/j.commatsci.2023.112734}},
  volume       = {{233}},
  year         = {{2024}},
}