Physical Sciences and Mathematics Commons^™

Polymorphous Transformations In Alkaline-Earth Silicates, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

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 …