New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS.
نویسنده
چکیده
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.
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ورودعنوان ژورنال:
- Journal of physics. Condensed matter : an Institute of Physics journal
دوره 21 45 شماره
صفحات -
تاریخ انتشار 2009