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

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 per...

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Autores principales: Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C.
Formato: JOUR
Materias:
Free energy
Ionic crystals
Lattice dynamics
Optimisation
Quasiharmonic
Shell model
Computational methods
Computer software
Crystal lattices
Crystal structure
Ions
Lattice vibrations
Quasiharmonic lattice dynamics
Software package Shell
Crystalline materials
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00104655_v109_n2-3_p135_Taylor
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00104655_v109_n2-3_p135_Taylor
record_format dspace
spelling todo:paper_00104655_v109_n2-3_p135_Taylor2023-10-03T14:09:05Z Shell: A code for lattice dynamics and structure optimisation of ionic crystals Taylor, M.B. Barrera, G.D. Allan, N.L. Barron, T.H.K. Mackrodt, W.C. Free energy Ionic crystals Lattice dynamics Optimisation Quasiharmonic Shell model Computational methods Computer software Crystal lattices Crystal structure Free energy Ions Lattice vibrations Quasiharmonic lattice dynamics Software package Shell Crystalline materials 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. © 1998 Elsevier Science B.V. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00104655_v109_n2-3_p135_Taylor
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Free energy
Ionic crystals
Lattice dynamics
Optimisation
Quasiharmonic
Shell model
Computational methods
Computer software
Crystal lattices
Crystal structure
Free energy
Ions
Lattice vibrations
Quasiharmonic lattice dynamics
Software package Shell
Crystalline materials
spellingShingle Free energy
Ionic crystals
Lattice dynamics
Optimisation
Quasiharmonic
Shell model
Computational methods
Computer software
Crystal lattices
Crystal structure
Free energy
Ions
Lattice vibrations
Quasiharmonic lattice dynamics
Software package Shell
Crystalline materials
Taylor, M.B.
Barrera, G.D.
Allan, N.L.
Barron, T.H.K.
Mackrodt, W.C.
Shell: A code for lattice dynamics and structure optimisation of ionic crystals
topic_facet Free energy
Ionic crystals
Lattice dynamics
Optimisation
Quasiharmonic
Shell model
Computational methods
Computer software
Crystal lattices
Crystal structure
Free energy
Ions
Lattice vibrations
Quasiharmonic lattice dynamics
Software package Shell
Crystalline materials
description 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. © 1998 Elsevier Science B.V.
format JOUR
author Taylor, M.B.
Barrera, G.D.
Allan, N.L.
Barron, T.H.K.
Mackrodt, W.C.
author_facet Taylor, M.B.
Barrera, G.D.
Allan, N.L.
Barron, T.H.K.
Mackrodt, W.C.
author_sort Taylor, M.B.
title Shell: A code for lattice dynamics and structure optimisation of ionic crystals
title_short Shell: A code for lattice dynamics and structure optimisation of ionic crystals
title_full Shell: A code for lattice dynamics and structure optimisation of ionic crystals
title_fullStr Shell: A code for lattice dynamics and structure optimisation of ionic crystals
title_full_unstemmed Shell: A code for lattice dynamics and structure optimisation of ionic crystals
title_sort shell: a code for lattice dynamics and structure optimisation of ionic crystals
url http://hdl.handle.net/20.500.12110/paper_00104655_v109_n2-3_p135_Taylor
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AT allannl shellacodeforlatticedynamicsandstructureoptimisationofioniccrystals
AT barronthk shellacodeforlatticedynamicsandstructureoptimisationofioniccrystals
AT mackrodtwc shellacodeforlatticedynamicsandstructureoptimisationofioniccrystals
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