压力下MoS2的结构相变以及热动力学性质的第一原理研究

低温物理学报 , 2014, 36(5): 379-386.

压力下MoS2的结构相变以及热动力学性质的第一原理研究

蒋华龙 ^1, , 周大伟 ^2, , 刘旭焱 ^3, , 李根全 ^4, , 张帅 ^5, , 何朝政 ^6, , 靳希联 ^7,

1.南阳师范学院物理与电子工程学院,河南南阳473061

2.南阳师范学院物理与电子工程学院,河南南阳473061

3.南阳师范学院物理与电子工程学院,河南南阳473061

4.南阳师范学院物理与电子工程学院,河南南阳473061

5.南阳师范学院物理与电子工程学院,河南南阳473061

6.南阳师范学院物理与电子工程学院,河南南阳473061

7.吉林大学超硬材料国家重点实验室,长春130012

基金项目: 国家自然科学基金(批准号:61306007,11174102)、理论物理专项基金(批准号:11247222)、河南联合基金(批准号:U1304612)、河南省教育厅自然科学基金(批准号:2011B510013)和南阳师范学院科研基金(批准号:zx2012021,zx2012018,nytc2006k106)资助的课题.Project supported by the National Natural Science Foundation of China (No.61306007,11174102),the Special Foundation for theoretical physics Research Program of China (Grant No.11247222),the HeNan Joint Funds of the National Natural Science Foundation of China (Grant No.U1304612),Science Foundation of Education Department of Henan Province,China(Grant No.2011B510013),and the Nanyang Normal University Science Foundation,China(Grant No.ZX2012021,ZX2012018,nytc2006k1068).

关键词： MoS2 , 高压相变 , 弹性常数 , 热力学性质

FIRST-PRINCIPLES INVESTIGATION ON THE STRUCTURAL TRANSITION AND THERMODYNAMIC PROPERTIES OF MoS2 UNDER PRESSURE

Keywords： MoS2 , hign pressure phase transition , elastic constant , thermodynamic properties

采用基于密度泛函理论的第一原理方法研究了层状MoS2在压力下的热动力学性质和相变机制.计算表明MoS2的2Hc结构在17.5 GPa会相变到2Ha结构,与此前理论结果20 GPa基本一致.对比分析了两个结构在压力下的弹性常数、体模量、波速、德拜温度、线性体模量、热膨胀系数和定容热容等热动力学性质.研究表明MoS2的2Hc和2Ha结构在0～60 GPa都满足力学稳定性条件,说明相变不是由于力学稳定性丧失导致,并且两个高压相在压力下呈现出较强的弹性各向异性,在0～50 GPa内其a轴抗压缩均能力强于c轴.在相变机制上,Mulliken布居分析表明,随着压力增加,S原子向Mo原子转移电子以及Mo原子内s电子向d电子转移对MoS2从2Hc结构相变到2Ha结构起到重要作用.

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