Lattice energy and phase transition of alkaline earth chalcogenide

Abstract

In this study, we have investigated the high-pressure structural phase transition of alkaline earth's chalcogenides within the framework of three-body potentials. We are considering short-range repulsive interactions up to the second nearest neighbors. The structural phase transition from the low-pressure NaCl (B1) to the high-pressure CsCl (B2) structure is estimated by Gibbs free energy calculations. The results are satisfactory and in agreement with the available experimental and other theoretical results.

Keywords:

• alkaline earth chalcogenides
• phase transition
• high pressure
• lattice energy

PACS:

• 62.20.DC
• 62.50.+p

Acknowledgments

S.C. Goyal is grateful to the Principal, R.B.S. College for providing the facilities and UGC for providing financial assistance. One of the authors, Seema Gupta is grateful to DST (Delhi) for providing financial assistance through Research Project. We are also grateful to Prof. S.K. Rathi, B.S.A. College, Mathura, for facilitating fruitful discussions.