NiTi形状记忆合金马氏体相变的第一性原理研究  

Ab initio study of the martensitic transformation of NiTi shape memory alloys

作　　者：宫长伟[1] 王轶农[1] 杨大智[1] 

机构地区：[1]大连理工大学材料系,大连116024

出　　处：《物理学报》2006年第6期2877-2881,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50171015和50471066)资助的课题~~

摘　　要：为了理解NiTi形状记忆合金马氏体相变的机理,基于密度泛函的第一性原理研究了温度和应力对电子结构的稳定性的影响.通过对态密度的分析,发现随着温度的降低和变形的增加,B2相的态密度升高,能级兼并性提高,从而导致结构的稳定性降低,促进相变的发生.In order to systematically understand the mechanism of martensitic transformation of NiTi shape-memory alloy, and to study the effect of temperature and stress on the electronic structure, we have carried out first-principles calculations based on the density-functional theory （ DFT）. Analysis of density of states shows that martensitic transformation induces the Fermi face to shift and the density of states near the Fermi face to decrease. With the temperature decreasing and deformation increasing, the density of state of 132 phase and the degree of energy band overlaps increase, thus the stability decrease.

关 键 词：NITI 电子结构 第一性原理计算 相变 

分 类 号：O731[理学—晶体学]