Abstract
The hydrostatic pressure-induced transition phase of MgS from the zinc-blende structure (B3) to the rock-salt structure (B1) is investigated using the quasi-harmonic Debye model. It is found that the transition pressure from the B3 to B1 phases is at 2.908 GPa according to the usual condition of equal enthalpy. Through the quasi-harmonic Debye model, the dependences of the relative volume V/V0, thermal expansion parameter ratio , bulk modulus B, Debye temperature Θ, and heat capacity CV on the pressure P and temperature T are estimated. The quasi-harmonic Debye model is used for the first time to predict the phase diagram of B3 → B1.
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