Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure

Phase stability of various phases of MX (M=Ti, Zr; X=C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX structures undergo a phase transition to the B2-structures under high...

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Bibliographic Details
Published in:	Condensed Matter Physics
Main Authors:	V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko
Format:	Article
Language:	English
Published:	Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine 2013-01-01
Subjects:	titanium and zirconium carbides and nitrides first-principles calculations phase transformation electronic and phonon structures
Online Access:	http://dx.doi.org/10.5488/CMP.16.33602

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