Structural phase transition of refractory metal carbides at high pressure
作者： Bhoopendra Dhar Diwan
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摘要: There has been significant concern in analyzing the structural stability, properties, and pressure-induced phase transition of refractory metal carbides, RC (R = Ti, Zr, Hf, V, Nb, Ta), by using three-body force potential model calculation modified approach. The more accurate description interionic spacing (r0) suggests that interactions considered present computation are capable correctly predicting properties these materials. In preset paper, we have investigated relative stability two competitive phases carbides discussed possible transitions from its parental NaCl (B1) type to most stable CsCl (B2) pressure range 344–572 GPa. computed pressures (PT) reasonable agreement with other reported data.
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