晶體學(xué)方向。最后,結(jié)合Ti合金的總態(tài)密度(DOS)和分波態(tài)密度(PDOS)分析討論了Mo元素對(duì)β相結(jié)構(gòu)穩(wěn)定性的影響機(jī)制。"/>

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醫(yī)用低模量Ti-Mo-Sn合金的第一性原理計(jì)算研究
作者:
作者單位:

1.西北有色金屬研究院;2.西北大學(xué)

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基金項(xiàng)目:

陜西省自然科學(xué)基礎(chǔ)研究計(jì)劃(2018JM5145)，陜西省重點(diǎn)研發(fā)項(xiàng)目（2019GY-151），,國(guó)家自然科學(xué)基金項(xiàng)目（51801162,51901193）


First-principles calculations study of low Young’s modulus Ti-Mo-Sn alloys for biomedical applications
Author:
Affiliation:

1.Rare Metal Material and Engineering,Northwest Institute for Nonferrous Metal Research,Xi’an;2.Northwest University

Fund Project:

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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    摘要:

    本文采用基于密度泛函理論的第一性原理計(jì)算方法,研究了Mo含量對(duì)Ti-xMo-Sn(x = 1-5)合金相穩(wěn)定性、彈性性質(zhì)及其電子結(jié)構(gòu)的影響,采用Voigt-Reuss-Hill近似方法估算了體系的多晶彈性模量,提出了低模量Ti-Mo-Sn合金的價(jià)電子準(zhǔn)則,為醫(yī)用鈦合金的設(shè)計(jì)提供了理論基礎(chǔ)。研究結(jié)果表明：Mo元素合金化能明顯提高Ti-Mo-Sn合金的β相穩(wěn)定性,所有合金都滿足力學(xué)穩(wěn)定性要求,隨Mo元素含量增加,合金的體積模量B逐漸變大,而剪切模量G和楊氏模量E先減小后增大,其中 Ti-3Mo-Sn具有最低的楊氏模量(48.47 GPa)和最佳的延展性,在生物醫(yī)用領(lǐng)域展現(xiàn)出巨大潛力。Ti-xMo-Sn合金的彈性各向異性A與Mo元素含量有關(guān),低彈性模量始終沿<100>晶體學(xué)方向。最后,結(jié)合Ti合金的總態(tài)密度(DOS)和分波態(tài)密度(PDOS)分析討論了Mo元素對(duì)β相結(jié)構(gòu)穩(wěn)定性的影響機(jī)制。

    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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引用本文

趙曦,余森,鄭繼明,劉漢源,程軍,麻西群.醫(yī)用低模量Ti-Mo-Sn合金的第一性原理計(jì)算研究[J].稀有金屬材料與工程,2021,50(1):35~42.[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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  • 收稿日期:2020-06-11
  • 最后修改日期:2021-01-19
  • 錄用日期:2020-08-04
  • 在線發(fā)布日期: 2021-02-05
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