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Phase transition and thermodynamic properties of SrS via first-principles calculations

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O414.1[理学—理论物理;理学—物理]
作者机构：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China, [2]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China, [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
相关基金：Project supported by the National Natural Science Foundation of China （Grant No 10576020） and the NSAF （Grant No 10776022）.

作者：程艳[1], 逯来玉[1], 贾偶鹤[1,2], 陈向荣[1,2,3]

关键词：硫化锶, 相变, 热力学性能, 基本原理计算, phase transition, thermodynamic properties, SrS

中文摘要：

The phase transition of SrS from NaCl structure (B1) to CsCl structure (B2) is investigated by means of ab initio plane-wave pseudopotential density functional theory,and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model.It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa,which is in good agreement with experimental data and other calculated results.Moreover,the thermodynamic properties (including specific heat capacity,the Debye temperature,thermal expansion and Gru¨neisen parameter) have also been obtained successfully.

英文摘要：

The phase transition of SrS from NaCl structure （B1） to CsCl structure （B2） is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties （including specific heat capacity, the Debye temperature, thermal expansion and Griineisen parameter） have also been obtained successfully.

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期刊信息

《中国物理B：英文版》
中国科技核心期刊

主管单位:中国科学院
主办单位:中国物理学会和中国科学院物理研究所
主编：欧阳钟灿
地址：北京中关村中国科学院物理研究所内
邮编：100080
邮箱：
电话：010-82649026 82649519

国际标准刊号：ISSN：1674-1056
国内统一刊号：ISSN：11-5639/O4
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被引量:406