材料科学
合金
晶格常数
热力学
各向异性
弹性模量
表面能
焓
工作(物理)
韧性
弹性能
模数
结构稳定性
冶金
复合材料
结构工程
物理
衍射
量子力学
光学
工程类
作者
Weihe Shi,Lin Chen,Liuqing Liang,Bin Gu,Tucai Yang,Alin Cao,Degui Li,Zhao Jin-an,Hongxi Liu
出处
期刊:AIP Advances
[American Institute of Physics]
日期:2023-09-01
卷期号:13 (9)
摘要
Compared with traditional alloys, high-entropy alloys (HEAs) have been widely studied because of their unique phase formation rules and excellent physical properties. This work used the first-principle calculation method to study the effect of Cr content on the phase formation, stability, and mechanical properties of MoNbTiV refractory HEAs (RHEAs). The structural model of CrxMoNbTiV (x = 0.00, 0.25, 0.50, …, 2.00) RHEAs was constructed by the virtual crystal approximation method. The structural model was geometrically optimized using the Cambridge Sequential Total Energy Package code, and the structures’ binding energy, enthalpy of formation, and elastic constants were calculated. The results show that the CrxMoNbTiV RHEAs can form a stable body-centered cubic structure, and the addition of Cr significantly impacts the lattice constant, elastic constant, plastic toughness, and elastic anisotropy of the alloy. At the same time, the three-dimensional surface map of Young’s modulus anisotropy is also drawn.
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