IrTi合金结构相变、弹性和热力学性质的第一性原理  

Ab initio calculation of phase transitions,elastic and thermodynamic properties of IrTi alloys

作　　者：张炜[1] 陈文周[2] 姜振益[2] 

机构地区：[1]西安邮电大学理学院,陕西西安710121 [2]西北大学现代物理研究所,陕西西安710069

出　　处：《西北大学学报（自然科学版）》2013年第4期552-555,共4页Journal of Northwest University（Natural Science Edition）

基　　金：国家自然科学基金资助项目(10647008;50971099);高等学校博士学科点专项科研基金资助项目(20096101110017);陕西省自然科学基础研究计划重点基金资助项目(2010JZ002)

摘　　要：基于密度泛函理论结合平面波赝势方法研究了IrTi合金从立方相到四方结构的相变以及其弹性性质和热力学性质等。弹性常数计算结果表明,IrTi合金立方B2结构在施加了四方应变后,结构不稳定,会发生结构相变形成两个可能的四方结构。通过进一步考虑它们的弹性稳定性,从理论角度确定了最稳定的四方相,此结构参数和实验值符合的很好。通过准谐近似,还预测了IrTi合金的徳拜温度和比热容等热力学性质。The cubic to tetragonal structural transition, elastic and thermodynamic properties of IrTi complex alloys were studied based on the density functional theory. Elastic calculations indicated that the cubic cell was elastic unstable and would transform to two potential structures. The favorable tetragonal structure was identified, which was structural consistent with the experimental data by considering their elastic stable. The Debye temperature and thermodynamic properties of IrTi complex alloys were predicted by the quasi-harmonic approximation.

关 键 词：弹性 热力学性质 密度泛函理论 

分 类 号：O482[理学—固体物理]