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Structure determination of the high-pressure phases RbNO3 V, CsNO3 III, and CsNO3 IV

✍ Scribed by Kalliomäki, M. S. ;Meisalo, V. P. J.

Book ID
114526525
Publisher
International Union of Crystallography
Year
1979
Weight
851 KB
Volume
35
Category
Article
ISSN
0567-7408

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Molecular Dynamics Simulation of Structu
Molecular Dynamics Simulation of Structural Phase Transitions in RbNO3 and CsNO3
✍ Jianjun Liu; Chun-gang Duan; M.M. Ossowski; W.N. Mei; R.W. Smith; J.R. Hardy 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 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