English

Elastic properties and phase stability of AgBr under pressure

Materials Science 2013-01-29 v1

Abstract

Ab initio calculations have been used to derive the elastic constants, equation of state and free energy of NaCl-, KOH-, and CsCl-type structures of AgBr. The elastic constants have been derived by the stress-strain relation. The shear elastic constants C44C_{44} has proven to be exceptionally soft. We have found that at temperature T=0 the phase transition from the low pressure NaCl-type to the high-pressure CsCl-type structure goes over a monoclinic KOH-type structure. The free energy comparison indicates that the monoclinic phase ranges from 8 to 35 GPa.

Keywords

Cite

@article{arxiv.1301.6254,
  title  = {Elastic properties and phase stability of AgBr under pressure},
  author = {Paweł T. Jochym and Krzysztof Parlinski},
  journal= {arXiv preprint arXiv:1301.6254},
  year   = {2013}
}