title: New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS.
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 [Formula: see text] (No:166) symmetries and does not involve any bond breaking. This mechanism is different from the previously observed mechanism in molecular dynamics simulations.
authors.affiliation: Department of Physics, University of Texas at El Paso, El Paso, TX 79968, USA. Fizik Bölümü, Ahi Evran Üniversitesi, Kirşehir 40100, Turkey.
authors.forename: Murat
authors.initials: M
authors.lastname: Durandurdu