【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Zr_1-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。更多还原

【Abstract】 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）（α and β phase） on phase stability and elastic properties in Zr_1-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. The α phase of Zr-Ti alloy generally has higher structural stability than β phase; Zr-Ti alloys generally have ductility. The α phase of Zr-Ti alloy has higher hardness and its hardness and toughness are proportional to the concentration of Ti. The β phase 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.更多还原