Journal of Guangxi Normal University(Natural Science Edition) ›› 2019, Vol. 37 ›› Issue (1): 173-180.doi: 10.16088/j.issn.1001-6600.2019.01.020

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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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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

CLC Number: 

  • O641
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