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Order–Disorder Structural Phase Transitions in Alkali Perchlorates

✍ Scribed by Jianjun Liu; Chun-gang Duan; W.N. Mei; R.W. Smith; J.R. Hardy

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
385 KB
Volume
163
Category
Article
ISSN
0022-4596

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✦ Synopsis

Order+disorder structural phase transitions in alkali perchlorates MClO 4 (M ‫؍‬ Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon+Kim modi5ed electron gas formalism extended to molecular ions. The simulations yield 5rst-order phase transitions in perchlorates from low temperature orthorhombic structures to high temperature cubic NaCl structures. The perchlorate ions are found to be orientational disordered in the high temperature phases.

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