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Isothermal-isobaric molecular dynamics simulation of polymorphic phase transitions in alkali halides

✍ Scribed by Imre Ruff; Andras Baranyai; Eckhardt Spohr; Karl Heinzinger

Book ID
115987437
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
237 KB
Volume
117-118
Category
Article
ISSN
0022-3093

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Structural phase transitions in RbNO 3 and CsNO 3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon+Kim modi5ed electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase trans