Zr-Ti合金相稳定性与弹性性质的第一性原理研究  

First-principles Study on Phase Stability and Elastic Properties of Zr-Ti Alloy

作　　者：杨相冠 梁小平[2] 王雨[2] 栾佰峰[2] Yang Xiangguan;Liang Xiaoping;Wang Yu;Luan Baifeng(Chongqing University,Chongqing 400044,China;College of Materials Science and Engineering,Chongqing University,Chongqing 400044,China)

机构地区：[1]重庆大学材料科学与工程学院,重庆400044 [2]重庆大学,重庆400044

出　　处：《稀有金属材料与工程》2020年第6期2004-2010,共7页Rare Metal Materials and Engineering

基　　金：中央高校基本科研基金(106112017CDJQJ138803)。

摘　　要：利用特殊准随机结构(specialquasi-randomstructure,SQS)超晶胞模型及第一性原理计算研究了Zr1-xTix合金中Ti含量及相结构(hcp与bcc结构,α相与β相)对合金相稳定性及弹性性质的影响。研究表明:从弹性性质上看,Ti含量增加会使Zr-Ti合金的结构更加稳定,Zr-Ti合金α相的结构稳定性普遍高于β相;Zr-Ti合金普遍具有延展性,Zr-Ti合金的α相具有更高的硬度并且其硬度和韧性都与Ti元素浓度成正比,Zr-Ti合金的β相具有更高的韧性;从电子结构上看,Ti不会显著改变hcp结构和bcc结构Zr-Ti合金系统的态密度(DOS),Zr-Ti合金系统的DOS分布中的费米能级与纯Zr系统的相似,Ti含量对Zr-Ti合金的相稳定性影响不大。The super-cell models based on SQS method and first-principles calculation were established to investigate the influences of Ti concentration and phase structure(hcp and bcc structure)(αandβphase)on phase stability and elastic properties in Zr1-xTix systems.The results show that from the perspective of elastic properties,the structure of Zr-Ti alloy is more stable with the increase in Ti content.Theαphase of Zr-Ti alloy generally has higher structural stability thanβphase;Zr-Ti alloys generally have ductility.Theαphase of Zr-Ti alloy has higher hardness and its hardness and toughness are proportional to the concentration of Ti.Theβphase of Zr-Ti alloy has higher toughness.From the perspective of electronic structure,the concentration of Ti does not significantly change the DOS of hcp structure and the bcc structure of the Zr-Ti alloy systems.The Fermi level in the DOS distribution of the Zr-Ti alloy system is similar to that of the pure Zr system.Therefore,the content of Ti in the Zr-Ti alloy has little effect on the phase stability of the Zr-Ti alloy.

关 键 词：第一性原理 相稳定性 弹性性质 锆钛合金 

分 类 号：TG146.4+14[一般工业技术—材料科学与工程]