Molecular Dynamics Simulation of Structu
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Jianjun Liu; Chun-gang Duan; M.M. Ossowski; W.N. Mei; R.W. Smith; J.R. Hardy
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Article
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2001
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Elsevier Science
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English
โ 398 KB
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