New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS


Durandurdu M.

JOURNAL OF PHYSICS-CONDENSED MATTER, vol.21, no.45, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 21 Issue: 45
  • Publication Date: 2009
  • Doi Number: 10.1088/0953-8984/21/45/452204
  • Title of Journal : JOURNAL OF PHYSICS-CONDENSED MATTER

Abstract

The stability of the zinc-blende structured MgS is studied using a constant pressure ab initio molecular dynamics technique. A phase transition into a rocksalt structure is observed through the simulation. The zinc-blende to rocksalt phase transformation proceeds via two rhombohedral intermediate phases within R3m ( No: 160) and R3m ( No: 166) symmetries and does not involve any bond breaking. This mechanism is different from the previously observed mechanism in molecular dynamics simulations.