广西师范大学学报（自然科学版） ›› 2019, Vol. 37 ›› Issue (1): 173-180.doi: 10.16088/j.issn.1001-6600.2019.01.020

• 第二十四届全国信息检索学术会议专栏 • 上一篇    下一篇

RbCaCl3晶体的弹性及热力学性质研究

胡锡亨1, 张伟斌1,2, 吴青峰1, 李松1, 金圆圆1, 陈善俊1*, 韦建军3   

  1. 1.长江大学物理与光电工程学院,湖北荆州434023;
    2.东国大学物理系,首尔04620;
    3.四川大学原子与分子物理研究所,四川成都610065
  • 收稿日期:2018-06-02 发布日期:2019-01-08
  • 作者简介:陈善俊(1982—),男,湖北十堰人,长江大学副教授,博士。E-mail: csj@yangtzeu.edu.cn
  • 基金资助:
    国家自然科学基金(41403083);湖北省自然科学基金(2018CFB712)

Elastic and Thermodynamic Properties of RbCaCl3

HU Xiheng1, ZHANG Weibin1,2, WU Qingfeng1, LI Song1, JIN Yuanyuan1, CHEN Shanjun1*, WEI Jianjun3   

  1. 1. School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou Hubei 434023, China;
    2. Department of Physics, Dongguk University, Seoul 04620, Republic of Korea;
    3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu Sichuan 610065, China
  • Received:2018-06-02 Published:2019-01-08

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摘要： 运用第一性原理赝势平面波密度泛函理论的方法,并结合准谐德拜模型,对钙钛矿结构RbCaCl3晶体的弹性性质和热力学性质进行研究。以优化的结构为基础,计算了在P=0 GPa、T=0 K条件下,RbCaCl3晶体的晶格常数、弹性常数、体弹模量B和剪切模量G,与实验值符合较好;同时计算了RbCaCl3晶体在零压下的B/G值,根据晶体力学稳定性条件首次推测出RbCaCl3的相变压强约为10.5 GPa。利用准谐德拜模型,计算得到RbCaCl3在300 K的德拜温度,并得到RbCaCl3的相对体积、热容、热膨胀系数及德拜温度与压强和温度的关系;在高温时,其等体热容Cv接近于Dulong-Petit极限。

关键词: RbCaCl3, 弹性常数, 相变, 热力学性质, 准谐德拜模型

Abstract: First-principles theoretical study of the elastic and thermodynamic properties of RbCaCl3 in perovsklte structure is performed by using the pseudopotential plane-wave method and quasi-harmonic Debye model. The calculated lattice parameter, elastic constants, bulk modulus B and shear modulus G at 0 GPa and 0 K are conducted based on the optimized structure. The results are in agreement with the experimental values. Then the B/G value of the RbCaCl3 crystal at zero pressure is computed, and from the values of the elastic constants at high pressure, the transition pressure is about 10.5 GPa judged by mechanical stability conditions of cubic crystals. The Debye temperature at 300 K and the values for relative volume, heat capacity, thermal expansion coefficient and Debye temperature at different pressures and temperatures are also obtained by applying the quasi-harmonic Debye model. It is found that the heat capacity at constant volume Cv is close to the Dulong-Petit limit at high temperature.

Key words: RbCaCl3, elastic constant, phase transition, thermodynamic property, quasi-harmonic Debye model

中图分类号: 

  • O641
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