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

• Published in: Condensed Matter Physics
• Date: 2013
• Main Authors: Ivashchenko, V.I., Turchi, P.E.A., Shevchenko, V.I.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2013
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120835
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure / V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33602:1-9. — Бібліогр.: 32 назв. — англ.

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...