First-Principles Prediction of Ductility in β-type Ti-Mo Binary Alloys

来源 :Journal of Shanghai Jiaotong University(Science) | 被引量 : 0次 | 上传用户:bbx978
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Recent studies suggest that the ratio of the shear modulus (G) to the bulk modulus (B) and the Poisson’s ratio (ν) are good indicators of ductility.Using the method of supercell and the first-principles pseudopotential plane-wave method,the G/B and ν of the β-type Ti-Mo binary alloys with Mo molar fraction (xMo) ranging from 6.25% to 37.5% are calculated.The results show that the ductility of β-type Ti-Mo binary alloys first increases with increasing x Mo and reaches the maximum when x Mo is about 25%,and then reduces with more increasing x Mo.The charge density difference calculations suggest that the x Mo dependence of the ductility can be ascribed to the change of bonding characteristics between Ti and Mo atoms in the [111] direction. Recent studies suggest that the ratio of the shear modulus (G) to the bulk modulus (B) and the Poisson’s ratio (ν) are good indicators of ductility. Using the method of supercell and the first-principles pseudopotential plane-wave method, the G / B and ν of the β-type Ti-Mo binary alloys with Mo molar fraction (xMo) ranging from 6.25% to 37.5% were. The results show that the ductility of β-type Ti-Mo binary alloys first increases with increasing x Mo and reaching the maximum when x Mo is about 25%, and then reduces with more increasing x Mo.The charge density difference calculations suggest that the x Mo dependence of the ductility can becribed to the change of bonding characteristics between Ti and Mo atoms in the [111] direction.
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