J. Phys.: Condens. Matter 21 (11 November 2009) 452204 (4pp) doi: 10.1088/0953-8984/21/45/452204
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New transformation mechanism for a zinc-blende to rocksalt phase transformation in
MgS
Murat Durandurdu
Department of Physics, University of Texas at El Paso, El Paso, TX 79968,
USA
and
Fizik Bölümü, Ahi Evran Üniversitesi, Kirşehir 40100,
TurkeyAbstract.
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 
(No:166) symmetries and does not involve any bond breaking. This mechanism is
different from the previously observed mechanism in molecular dynamics simulations.
Print publication: Issue 45 (11 November 2009)Received 7 September 2009, in final form 2 October 2009
Published 21 October 2009
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