Polymorphous Transformations in Alkaline-Earth Silicates

Authors

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

Document Type

Article

Publication Date

3-1-2002

Publication Title

The Journal of Chemical Physics

Volume

116

Issue

9

Abstract

Structural phase transitions in Ca₂SiO₄ and Sr₂SiO₄ are investigated by molecular dynamics simulations. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition γ -α’_H and β-α’_L - α’_H - α in Ca₂SiO₄, and the transition β-α’ in Sr₂SiO₄. We find that the α’_L phase of Ca₂SiO₄ is an ax3b x c superstructure of the α’_H phase, while the α’_H phase has a β-K₂SO₄ structure, and the a phase of Ca₂SiO₄ has a disordered structure with space group P6₃ /mmc.

Comments

Published in J. Chem. Phys., Vol. 116, No. 9, 1 March 2002. Copyright © 2002 American Institute of Physics. Used by permission

Recommended Citation

Liu, Jianjun; Duan, Chun-Gang; Mei, Wai-Ning; Smith, Robert W.; and Hardy, John R., "Polymorphous Transformations in Alkaline-Earth Silicates" (2002). Physics Faculty Publications. 16.
https://digitalcommons.unomaha.edu/physicsfacpub/16