First Principle Study of the Microstructure and Mechanical Properties of NbMoTaWV Refractory High-entropy Alloy Under High Pressure

被引：0

作者：

Wang, Yong ^{[1
,2
]}

Sun, Tianhao ^{[1
,2
]}

Li, Yongcun ^{[1
,2
]}

Sun, Lili ^{[1
,2
]}

Jia, Xin ^{[3
]}

Zhang, Xuyun ^{[1
,2
]}

机构：

[1] School of Mechanical Science and Engineering, Northeast Petroleum University, Heilongjiang, Daqing

[2] Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention, Heilongjiang, Daqing

[3] Engineering, Procurement & Equipment Department, China National Petroleum Corporation, Beijing

来源：

Cailiao Daobao/Materials Reports | 2024年 / 38卷 / 18期

基金：

中国国家自然科学基金;

关键词：

electronic structure; first principle calculations; high-entropy alloy; high-pressure; mechanical property; NbMoTaWV; thermodynamic property;

D O I：

10.11896/cldb.22120037

中图分类号：

学科分类号：

摘要：

NbMoTaWV refractory high-entropy alloy has excellent high temperature resistance. However, the effect of ultra-high pressure on the structure and mechanical properties of the alloy is still unknown. In this work, the electronic structure characteristics of NbMoTaWV refractory high-entropy alloy were studied in the pressure range of 0—200 GPa by using a first principle calculation method based on density functional theory. Analyzed the influence of pressure on the thermodynamic properties of alloy such as formation enthalpy and melting point, as well as the mechanical properties of density, toughness, hardness, yield strength and elastic isotropy. In addition, the microscopic mechanism of stability enhancement of high-entropy alloy under high pressure was clarified. The results show that the alloys are metallic in the pressure range of 0—200 GPa. With the increase of pressure, the electron delocalization in the alloy is enhanced, the interaction force between atoms increases, the bonding ability and strength of adjacent atoms increase, which results the stability of alloy is improved. The ideal pressure range of experimental research on this alloy is under 0—100 GPa. Among which, the alloy in the pressure range of 50—75 GPa is obviously elastically isotropic, and the tendency of microcrack generation is low under working conditions;the hardness and yield strength of alloy are high in the pressure range of 75—100 GPa; under 75 GPa, the two performances reached 11. 58 GPa and 3. 86 GPa respectively;alloy has excellent comprehensive mechanical properties in the pressure range of 75—100 GPa. © 2024 Cailiao Daobaoshe/ Materials Review. All rights reserved.

引用

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