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Atomistic simulation of MgS polymorphs
Author(s) -
Fu Hongzhi,
Liu WenFang,
Gao Tao
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945138
Subject(s) - debye function , debye model , hydrostatic pressure , thermodynamics , bulk modulus , debye , enthalpy , heat capacity , materials science , phase transition , phase diagram , volume (thermodynamics) , hydrostatic equilibrium , phase (matter) , condensed matter physics , chemistry , debye length , physics , ion , quantum mechanics , organic chemistry
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 / V 0 , thermal expansion parameter ratio $(\alpha - \alpha _0 )/\alpha _0$ , bulk modulus B , Debye temperature Θ , and heat capacity C V 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.