Ti-Mo合金β结构稳定性及理论强度的第一性原理研究

航空材料学报, 2010, 30(3): 1-4. doi: 10.3969/j.issn.1005-5053.2010.3.001

Ti-Mo合金β结构稳定性及理论强度的第一性原理研究

贾晓 ^1, , 李金山 ^2, , 唐斌 ^3, , 寇宏超 ^4, , 周中波 ^5, , 常辉 ^6, , 朱知寿 ^7, , 周廉 ^8,

1.西北工业大学,凝固技术国家重点实验室,西安,710072

2.西北工业大学,凝固技术国家重点实验室,西安,710072

3.西北工业大学,凝固技术国家重点实验室,西安,710072

4.西北工业大学,凝固技术国家重点实验室,西安,710072

5.西北工业大学,凝固技术国家重点实验室,西安,710072

6.西北工业大学,凝固技术国家重点实验室,西安,710072

7.北京航空材料研究院,北京,100095

8.西北工业大学,凝固技术国家重点实验室,西安,710072

基金项目: 国家重点基础研究发展规划(973计划)(2007CB613802) 凝固技术国家重点实验室(西北工业大学)自主研究课题(12-QP-2008)

关键词： Ti-Mo合金 , 结构稳定性 , 理论强度 , 第一性原理

Study of Effect of Mo on β Phase Stability and Theoretical Strength of Ti-Mo Binary Alloy by First-Principle

应用基于密度泛函理论的第一性原理赝势平面波法和超晶胞法对Mo含量(原子分数)为6.25%～37.5%的Ti-Mo二元合金的结合能和电子结构进行了计算;通过晶胞拉伸变形过程中单原子结合能随拉伸方向品格常数的变化曲线计算出了合金成分为Ti15Mo1Ti14Mo2,Ti13Mo3,Ti12Mo4,Ti11Mo5和Ti10Mo6的Ti-Mo二元合金在单向拉伸状态下的理论强度.研究了Mo元素对增强β钛合金稳定性,提高β钛合金强度的作用及作用机理.结果表明:随着Mo元素含量的增加,Ti-Mo二元合金β相的稳定性和理论强度都有明显提高;态密度的分析表明,Ti,Mo成键作用的加强导致了合金理论强度的提高.

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