Order-Disorder Phase Transitions in KNO2 , CsNO2, and TlNO2 crystals: A Molecular Dynamics Study

Authors

Chun-Gang Duan, University of Nebraska at OmahaFollow
Wai-Ning Mei, University of Nebraska at OmahaFollow
Robert W. Smith, University of Nebraska at OmahaFollow
Jianjun Liu, University of Nebraska-LincolnFollow
M. M. Ossowski, University of Nebraska-Lincoln
John R. Hardy, University of Nebraska-Lincoln

Document Type

Article

Publication Date

2001

Publication Title

Physical Review B

Volume

63

Abstract

The order-disorder phase transitions of KNO2 , CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2 2 ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.

Comments

Published in Phys. Rev. B VOLUME 63, 144105. Copyright © 2001 The American Physical Society. Used by permission.

Recommended Citation

Duan, Chun-Gang; Mei, Wai-Ning; Smith, Robert W.; Liu, Jianjun; Ossowski, M. M.; and Hardy, John R., "Order-Disorder Phase Transitions in KNO2 , CsNO2, and TlNO2 crystals: A Molecular Dynamics Study" (2001). Physics Faculty Publications. 15.
https://digitalcommons.unomaha.edu/physicsfacpub/15