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First-principles prediction of ductility in β-type Ti-Mo binary alloys

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Abstract

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 (x Mo) 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.

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, China

    Min-jie Lai  (赖敏杰), Xiang-yi Xue  (薛祥义), Zhong-bo Zhou  (周中波), Bin Tang  (唐 斌), Jin-shan Li  (李金山) & Lian Zhou  (周 廉)

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  1. Min-jie Lai  (赖敏杰)
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  2. Xiang-yi Xue  (薛祥义)
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  3. Zhong-bo Zhou  (周中波)
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  4. Bin Tang  (唐 斌)
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  5. Jin-shan Li  (李金山)
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  6. Lian Zhou  (周 廉)
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Correspondence to Min-jie Lai  (赖敏杰).

Additional information

Foundation item: the National Basic Research Program (973) of China (No. 2007CB613802), and the Research Fund of the State Key Laboratory of Solidification Processing of China (No. KP200912)

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Lai, Mj., Xue, Xy., Zhou, Zb. et al. First-principles prediction of ductility in β-type Ti-Mo binary alloys. J. Shanghai Jiaotong Univ. (Sci.) 16, 227–230 (2011). https://doi.org/10.1007/s12204-011-1127-2

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  • DOI: https://doi.org/10.1007/s12204-011-1127-2

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