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|Title:||Molecular dynamics study of pressure-induced transition in MgF2|
|Citation:||Nga, Y.A.,Ong, C.K. (1993). Molecular dynamics study of pressure-induced transition in MgF2. Journal of Chemical Physics 98 (4) : 3240-3245. ScholarBank@NUS Repository.|
|Abstract:||The pressure-induced structural phase transition of MgF2 is studied for the first time by constant-pressure molecular dynamics. Our results demonstrate the transformation from low symmetry rutile structure to CaF 2-type structure under high pressure, which is in agreement with the experimental observation. Details of atomic configurations evolving with pressure have been examined and a mechanism for the rutile-flourite transition has been proposed. © 1993 American Institute of Physics.|
|Source Title:||Journal of Chemical Physics|
|Appears in Collections:||Staff Publications|
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