Chemical short-range order in body-centered-cubic TiZrHfNb high-entropy alloys

被引：37

作者：

Zhang, Bozhao ^{[1
]}

Ding, Jun ^{[1
]}

Ma, En ^{[1
]}

机构：

[1] Xi An Jiao Tong Univ, Ctr Alloy Innovat & Design CAID, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2021年 / 119卷 / 20期

基金：

中国国家自然科学基金;

关键词：

INITIO MOLECULAR-DYNAMICS; TRANSITION; FCC;

D O I：

10.1063/5.0069417

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have carried out detailed density functional theory-based Monte Carlo simulations to explore the characteristic chemical short-range order (CSRO) in TiZrHfNb, which is a representative body-centered-cubic refractory high-entropy alloy (HEA). The salient feature observed is the preference for Ti-Zr and Nb-Hf nearest-neighbor environments, which also explains the distribution pattern of O interstitials toward the formation of (Ti,Zr,O)-enriched ordered complexes. We also report certain small but noticeable changes in key material parameters due to the presence of CSROs, including elastic moduli, misfit volume, and predicted yield strength, which offer useful structure-property information for improving the design of highly concentrated HEA solid solutions.

引用

页数：5

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