Shell: a code for lattice dynamics and structure optimisation of ionic crystals

MB Taylor, GD Barrera, NL Allan, TKH Barron, William Carlysle Mackrodt

Research output: Other contribution

39 Citations (Scopus)

Abstract

This paper describes Shell, a program which uses lattice statics and quasiharmonic lattice dynamics to calculate analytically the free energy of a crystal, and its derivatives with respect to both internal and external strains, at a given temperature and pressure. These quantities can be used to perform efficient fully dynamic structure optimisation of unit cells containing hundreds of ions. Interactions are via short-ranged spherically symmetric pairwise and three-body potentials as well as the usual Coulomb terms, and polarizability effects may be accounted for by use of the shell model. Application of the code to the rutile phase of MgF2 is briefly described. (C) 1998 Elsevier Science B.V.

Original languageEnglish
Volume109
Publication statusPublished - Apr 1998

Keywords

  • lattice dynamics
  • quasiharmonic
  • optimisation
  • free energy
  • shell model
  • ionic crystals
  • PRESSURES
  • POINTS

Fingerprint

Dive into the research topics of 'Shell: a code for lattice dynamics and structure optimisation of ionic crystals'. Together they form a unique fingerprint.

Cite this