Abstract
A pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure has been predicted in transition metal carbides, namely TiC, ZrC, NbC, HfC, and TaC by using an interionic potential theory with modified ionic charge (Zm ), which includes Coulomb screening effect due to d-electron. The phase transition pressure (PT ) relies on large volume discontinuity in pressure–volume relationship, and identifies the structural phase transition from B1 phase to B2 phase. The variation of second-order elastic constants with pressure follows a systematic trend identical to that observed in other compounds of NaCl-type structure. The Born criterion for stability is found to be valid in transition metal carbides.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
