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杨相冠,梁小平,王雨,栾佰峰.Zr-Ti合金相稳定性与弹性性质的第一性原理研究[J].稀有金属材料与工程(英文),2020,49(6):2004~2010.[杨相冠,Liang xiao ping,Wang yu and Luan bai feng.First-principles study on phase stability and elastic properties of Zr-Ti alloy[J].Rare Metal Materials and Engineering,2020,49(6):2004~2010.]
First-principles study on phase stability and elastic properties of Zr-Ti alloy
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Received:May 08, 2019  Revised:September 17, 2019
DOI:
Key words: First-principles  phase stability  elastic properties  zirconium-titanium alloy
Foundation item:中央高校基本科研(项目号106112017CDJQJ138803)
Author NameAffiliation
杨相冠,Liang xiao ping,Wang yu and Luan bai feng  
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Abstract:
      In this paper, the super-cell model based on SQS methed and first-principles calculation is performed on investigating the influences of Ti concentration and phase structure(hcp and bcc structure )( α and β phase) 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 of 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. 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.