Abstract
The structural properties of Re2C in anti-MoS2 and anti-ReB2 structures have been investigated by using the pseudopotential plane wave methods based on the density functional theory. The anti-ReB2 structure is found to be more stable than the anti-MoS2 structure. In particular, for the first time, we have studied the elastic properties of Re2C in the anti-ReB2 structure under high pressure. The ductile-brittle behavior and Vickers hardness for the anti-ReB2 structure are also been analyzed. In addition, the Debye temperature, heat capacity and thermal expansion coefficient are discussed by using the quasiharmonic Debye model method.
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The authors are thankful for the support from the Scientific Research Start-Up Project of Shanxi Institute of Technology under Grant No. 201706002.
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Lei, HR., Zhang, LH., Li, X. et al. Theoretical Study of the Elastic and the Thermodynamic Properties of Re2C under High Pressure. J. Korean Phys. Soc. 74, 1004–1010 (2019). https://doi.org/10.3938/jkps.74.1004
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DOI: https://doi.org/10.3938/jkps.74.1004