Influence of Mo content and pressure on properties of CrZrNbTiMox refractory high-entropy alloy calculated by first-principles

doi:10.13251/j.issn.0254-6051.2023.02.002

Abstract

Abstract: First-principles method based on density functional theory was used to study the influence of Mo content and pressure on phase structure, elastic constants and elastic modulus of CrZrNbTiMo_x refractory high-entropy alloy. The mixing enthalpy (ΔH_mix), mixing entropy (ΔS_mix), atomic radius difference (δ), valence electron concentration (VEC) and parameter Ω of the alloy were calculated. The results show that the CrZrNbTiMo_x refractory high-entropy alloy is mainly composed of a single BCC disordered solid solution structure. With the increase of Mo content, the lattice distortion of the alloy is continuously reduced, but the mechanical properties are stable and the alloy is always bonded with metallic bonds. The addition of Mo greatly improves the volumetric deformation resistance of the alloy, but has less influence on shear strain resistance and stiffness, and the alloy behaves as a ductile material. Under the pressure of 0-25 GPa, the CrZrNbTiMo_0.6 alloy exhibits excellent phase stability and mechanical stability, while the increment of bulk elastic modulus (B) is small, the variations of shear elastic modulus (G) and Young's modulus (E) are small, and the Poisson's ratio μ and G/B calculation results show that the alloy is a ductile material.

Key words: refractory high-entropy alloy, first-principles calculation, mechanical properties, pressure

CLC Number:

TG146

Chen Ba, Li Xinmei, Chen Wenjie, Lu Guochuang, Shang Li, Tian Luyan. Influence of Mo content and pressure on properties of CrZrNbTiMo_x refractory high-entropy alloy calculated by first-principles[J]. Heat Treatment of Metals, 2023, 48(2): 10-16.

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Influence of Mo content and pressure on properties of CrZrNbTiMo_x refractory high-entropy alloy calculated by first-principles

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