First-principles molecular dynamics simulations of the mechanical properties of Ti-Zr-Cu-Ni-X (X = Ta, Mn, V)

Abstract To improve the research efficiency and shorten the research cycle of new Ti-Zr-Cu-Ni-based high-entropy bulk metallic glass (HE-BMGs), three HE-BMGs of Ti-Zr-Cu-Ni-X (X=Ta, Mn, V) were simulated and prepared by molecular dynamics simulation method in this paper. The radial distribution function (RDF) was used to analyze the degree of disorder in the output alloy structure. The constant strain method was used to calculate the elastic modulus of the constructed model and to infer the mechanical properties of the amorphous alloy. HE-BMGs with the addition of V elements have Young’s modulus of elasticity of up to 105 GPa and shear modulus of up to 37 GPa with the addition of Mn elements. The Poisson’s ratio is an optimum 0.34.