Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis

IF 8.7 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Materials Letters Pub Date : 2024-10-29 DOI:10.1021/acsmaterialslett.4c01725

Chao Cheng, and , Xin Zhang*,

引用次数: 0

Abstract

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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非谐波效应对VNbMoTaW高熵合金相稳定性的影响

通过广泛的从头算分子动力学模拟（AIMD），结合声子准粒子理论，研究了非调和效应对VNbMoTaW高熵合金（HEA）相稳定性的影响。我们发现非谐波效应对HEAs的相稳定性有积极的影响。对子系统合金的研究表明，W与Nb或Ta之间的强相互作用促进了非调和效应的积极贡献。进一步的研究还表明，非谐波效应是有序B2（MoW, TaNb）相变的重要驱动因素。这些发现为HEAs的相稳定性提供了新的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

期刊介绍： ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.

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