Murat Durandurdu 2009 J. Phys.: Condens. Matter 21 452204 doi:10.1088/0953-8984/21/45/452204
New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS
FREE ARTICLEMurat Durandurdu
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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.
- PACS
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64.70.K- Solid–solid transitions
62.50.-p High-pressure effects in solids and liquids
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
- Subjects
- Dates
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Issue 45 (11 November 2009)
Received 7 September 2009, in final form 2 October 2009
Published 21 October 2009
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New transformation mechanism for a zinc-blende to rocksalt phase transformation in MgS
Murat Durandurdu 2009 J. Phys.: Condens. Matter 21 452204
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