Order–Disorder Structural Phase Transitions in Alkali Perchlorates
2002; Elsevier BV; Volume: 163; Issue: 1 Linguagem: Inglês
10.1006/jssc.2001.9411
ISSN1095-726X
AutoresJianjun Liu, Chun‐Gang Duan, W. N. Mei, Robert W. Smith, J. R. Hardy,
Tópico(s)Crystal Structures and Properties
ResumoOrder–disorder structural phase transitions in alkali perchlorates MClO4 (M=Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials in the simulations are based on the Gordon–Kim modified electron gas formalism extended to molecular ions. The simulations yield first-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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