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First-principles calculations study of low Young’s modulus Ti-Mo-Sn alloys for biomedical applications
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1.Rare Metal Material and Engineering,Northwest Institute for Nonferrous Metal Research,Xi’an;2.Northwest University

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Natural Science Basic Research Plan in Shaanxi Province of China (2018JM5145), Key Research and Development Program of Shaanxi (2019GY-151), National Natural Science Foundation of China(51801162,51901193)

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    Abstract:

    In the present study, the Density Functional Theory (DFT) implemented in Vienna Ab-initio Simulation Package(VASP) code was employed to investigate the β phase stability and elastic properties of Ti-xMo-Sn (x=1-5) alloys. The structural properties were investigated after geometrical optimization. The general elastic properties (such as bulk modulus B, shear modulus G, Young"s modulus E) were estimated by Voigt-Reuss-Hill approximation. In addition, the valence electron criterion for design of low Young"s modulus Ti-xMo-Sn alloys was proposed. The calculated cohesive energy indicate that Mo can increase the β phase stability of Ti-xMo-Sn alloys. The Pugh ratio B/G and Poisson"s ratio ν suggest that all these alloys exhibit ductile properties. For Ti-xMo-Sn alloys, the smaller tetragonal shear constant C′ may induce the lower Young’s modulus. Ti-3Mo-Sn possess the lowest Young’s modulus (48.47 GPa) and best ductility, showing great potential for biomedical applications. The elastic anisotropy A of Ti-xMo-Sn alloys is sensitive to Mo concentration, the lowest Young’s modulus always oriented in the <100> crystallographic direction. In the end, detailed analysis of total and partial DOS explained the calculated results.

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[Zhao Xi, Yu Sen, Zheng Jiming, Liu Hanyuan, Cheng Jun, Ma Xiqun. First-principles calculations study of low Young’s modulus Ti-Mo-Sn alloys for biomedical applications[J]. Rare Metal Materials and Engineering,2021,50(1):35~42.]
DOI:10.12442/j. issn.1002-185X.20200410

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History
  • Received:June 11,2020
  • Revised:January 19,2021
  • Adopted:August 04,2020
  • Online: February 05,2021
  • Published: