Kinetic control on high-pressure solid-state phase transitions
نویسندگان
چکیده
منابع مشابه
Solid-state dimer method for calculating solid-solid phase transitions.
The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechani...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2015
ISSN: 2053-2733
DOI: 10.1107/s2053273315094449