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

Sergei Starikov, Petr Grigorev, Pär Olsson

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

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.
Originalspråkengelska
Artikelnummer112734
TidskriftComputational Materials Science
Volym233
DOI
StatusPublished - 2024 jan. 30

Ämnesklassifikation (UKÄ)

  • Den kondenserade materiens fysik
  • Teknisk mekanik
  • Metallurgi och metalliska material

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