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赵曦,余森,郑继明,刘汉源,程军,麻西群.医用低模量Ti-Mo-Sn合金的第一性原理计算研究[J].稀有金属材料与工程(英文),2021,50(1):35~42.[Zhao Xi,Yu Sen,Zheng Jiming,Liu Hanyuan,Cheng Jun and 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.]
First-principles calculations study of low Young’s modulus Ti-Mo-Sn alloys for biomedical applications
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Received:June 11, 2020  
Key words: Biomedical Ti alloys  First-principles calculation  Alloy design  Low Young’s modulus  Elastic properties  
Foundation item:陕西省自然科学基础研究计划(2018JM5145),陕西省重点研发项目(2019GY-151),,国家自然科学基金项目(51801162,51901193)
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Zhao Xi,Yu Sen,Zheng Jiming,Liu Hanyuan,Cheng Jun and Ma Xiqun  
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      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.