Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis
Source abstract
Abstract
High Resolution Image Download MS PowerPoint Slide The role of anharmonic effects on the phase stability of VNbMoTaW high-entropy alloy (HEA) is evaluated by extensive ab initio molecular dynamics simulations (AIMD) combined with the phonon quasiparticle theory. We find that the anharmonic effects have a positive effect on the phase stability of the HEAs. The study of subsystem alloys reveals that the strong interactions between W and Nb or Ta promote positive contributions of anharmonic effects. Further studies also reveal that the anharmonic effects are an important driving factor of the ordered B2(MoW, TaNb) phase transformation. These findings provide novel insights into the phase stability of HEAs.
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Research context
OpenAlex topics: High Entropy Alloys Studies · High-Temperature Coating Behaviors · Intermetallics and Advanced Alloy Properties
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Affiliations
School of Science, Inner Mongolia University of Science and Technology, 7 Aerding Street, Kun District, Baotou, Inner Mongolia 014010, People’s Republic of China
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, Liaoning 110016, People’s Republic of China
Funding
Natural Science Foundation of Inner Mongolia Autonomous Region · Inner Mongolia University of Science and Technology
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