Order–Disorder Structural Phase Transitions in Alkali Perchlorates
作者： Jianjun Liu , Chun-gang Duan , W.N. Mei , R.W. Smith , J.R. Hardy
关键词:
摘要: Abstract Order–disorder structural phase transitions in alkali perchlorates M ClO 4 ( =Na, K, Rb, Cs) are investigated using molecular dynamics simulation. The potentials the simulations based on Gordon–Kim modified electron gas formalism extended to ions. yield first-order from low temperature orthorhombic structures high cubic NaCl structures. perchlorate ions found be orientational disordered phases.
harvard.edu
elsevier.com
sci-hub.se 参考文章(20)
L. A. K. Staveley, N. G. Parsonage, Disorder in crystals ,(1978)
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
HM Lu, John R Hardy, None, Ab initio studies of the phase transitions in K2SeO4. Physical Review B. ,vol. 42, pp. 8339- 8350 ,(1990) , 10.1103/PHYSREVB.42.8339
F Affouard, Ph Depondt, A molecular-dynamics simulation of the orientational melting of potassium perchlorate EPL. ,vol. 33, pp. 365- 370 ,(1996) , 10.1209/EPL/I1996-00348-5
N. Toupry-Krauzman, H. Poulet, Temperature dependence of the Raman spectra of NaClO4 in relation to the 581 K phase transition Journal of Raman Spectroscopy. ,vol. 7, pp. 1- 6 ,(1978) , 10.1002/JRS.1250070105
M. Parrinello, A. Rahman, Crystal Structure and Pair Potentials: A Molecular-Dynamics Study Physical Review Letters. ,vol. 45, pp. 1196- 1199 ,(1980) , 10.1103/PHYSREVLETT.45.1196
Seishi Yamamoto, Yasuhiro Shinnaka, X-Ray Study of Phase Transition in NaClO4 Journal of the Physical Society of Japan. ,vol. 52, pp. 3080- 3084 ,(1983) , 10.1143/JPSJ.52.3080
Roy G. Gordon, Yung Sik Kim, Theory for the Forces between Closed‐Shell Atoms and Molecules Journal of Chemical Physics. ,vol. 56, pp. 3122- 3133 ,(1972) , 10.1063/1.1677649
D.A. Liberman, D.T. Cromer, J.T. Waber, Relativistic self-consistent field program for atoms and ions Computer Physics Communications. ,vol. 2, pp. 107- 113 ,(1984) , 10.1016/0010-4655(71)90020-8
S.K. Syal, S.R. Yoganarasimhan, Infrared and permittivity studies on alkali perchlorates Journal of Solid State Chemistry. ,vol. 10, pp. 332- 340 ,(1974) , 10.1016/0022-4596(74)90042-5