Ti-Mo合金β结构稳定性及理论强度的第一性原理研究  

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

作　　者：贾晓[1] 李金山[1] 唐斌[1] 寇宏超[1] 周中波[1] 常辉[1] 朱知寿[2] 周廉[1] 

机构地区：[1]西北工业大学凝固技术国家重点实验室,西安710072 [2]北京航空材料研究院,北京100095

出　　处：《航空材料学报》2010年第3期1-4,共4页Journal of Aeronautical Materials

基　　金：国家973项目(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)

摘　　要：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晶格常数的变化曲线计算出了合金成分为Ti15Mo1,Ti14Mo2,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。Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory,and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell.Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied.It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content;the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.

关 键 词：TI-MO合金 结构稳定性 理论强度 第一性原理 

分 类 号：TG146.2[一般工业技术—材料科学与工程]