外压下ZrN结构相变的第一性原理研究  

First-Principles Investigations on Phase Transition of ZrN under External Pressure

作　　者：谭心[1,2] 贾亦超[2] 刘学杰[2] 

机构地区：[1]东北大学机械工程与自动化学院,辽宁沈阳110000 [2]内蒙古科技大学机械工程学院,内蒙古包头014010

出　　处：《高压物理学报》2014年第2期168-174,共7页Chinese Journal of High Pressure Physics

基　　金：国家自然科学基金(50845065);内蒙古自然科学基金(2009MS0812);内蒙古自治区高等学校科学研究项目(NJ10103);内蒙古科技大学创新基金(2009NC028)

摘　　要：利用基于密度泛函理论的赝势平面波方法,研究了面心立方（fcc）和体心立方（bcc）结构ZrN的平衡态性质以及不同压力下的弹性性质,计算了fcc和bcc结构ZrN的焓-压关系,讨论了其相对稳定性。通过对总能、焓-压关系、弹性性质以及声子色散关系的分析,推测fcc结构到bcc结构的相变发生在205-235GPa之间。Using a plane-wave pseudo-potential density functional theory method, the equilibrium and e- lastic properties of fcc and bcc ZrN structures under different pressures were studied. The relationship between enthalpy and pressure of fcc and bcc structures was also investigated,and their relative stabil- ity was discussed. From the analysis of the relationship between the total energy,enthalpy with pres- sure,elastic properties and the phonon spectra, conclusion is found that transformation from the fce structural phase to bcc structural phase occurs at 205-235 GPa.

关 键 词：外压 第一性原理 ZRN 弹性常数 声子 

分 类 号：O521.2[理学—高压高温物理]