Theoretical Study of the Elastic and the Thermodynamic Properties of Re2C under High Pressure
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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.
KeywordsElastic properties Thermodynamic properties High pressure, Re2C
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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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