高压下NbMoTaWV难熔高熵合金结构和力学性能的第一性原理研究

doi:10.11896/cldb.22120037

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Abstract 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.

Key words： NbMoTaWV first principle calculations high-entropy alloy high-pressure electronic structure thermodynamic property mecha-nical property

Published: Online: 2024-10-12

CLC number:

TG174

Fund:This work was financially supported by the National Natural Science Foundation of China(51974091).

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	WANG Yong
	SUN Tianhao
	LI Yongcun
	SUN Lili
	JIA Xin
	ZHANG Xuyun

Cite this article:

WANG Yong,SUN Tianhao,LI Yongcun, et al. First Principle Study of the Microstructure and Mechanical Properties of NbMoTaWV Refractory High-entropy Alloy Under High Pressure[J]. Materials Reports, 2024, 38(18): 22120037-6.

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http://www.mater-rep.com/EN/10.11896/cldb.22120037 OR http://www.mater-rep.com/EN/Y2024/V38/I18/22120037

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