Artículo
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" (1998) Computer Physics Communications. 109(2-3):135-143
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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. © 1998 Elsevier Science B.V.
Registro:
| Documento: | Artículo |
| Título: | Shell: A code for lattice dynamics and structure optimisation of ionic crystals |
| Autor: | Taylor, M.B.; Barrera, G.D.; Allan, N.L.; Barron, T.H.K.; Mackrodt, W.C. |
| Filiación: | School of Chemistry, Bristol University, Cantock's Close, Bristol BS8 1TS, United Kingdom School of Chemistry, University of St. Andrews, St. Andrews, Fife, KY16 9ST, United Kingdom Universidad de Buenos Aires, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón 2, 1428 Buenos Aires, Argentina |
| Palabras clave: | 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 |
| Año: | 1998 |
| Volumen: | 109 |
| Número: | 2-3 |
| Página de inicio: | 135 |
| Página de fin: | 143 |
| Título revista: | Computer Physics Communications |
| Título revista abreviado: | Comput Phys Commun |
| ISSN: | 00104655 |
| CODEN: | CPHCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v109_n2-3_p135_Taylor |
Referencias:
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- Allan, N.L., Braithwaite, M., Cooper, D.L., Mackrodt, W.C., Wright, S.C., (1991) J. Chem. Phys., 95, p. 6792
- Allan, N.L., Braithwaite, M., Cooper, D.L., Mackrodt, W.C., Petch, B., (1993) J. Chem. Soc. Faraday Trans., 89, p. 4369
- Watson, G.W., Tschaufeser, P., Wall, A., Jackson, R.A., Parker, S.C., (1997) Computer Modelling in Inorganic Crystallography, p. 55. , C.R.A. Catlow, ed. Academic Press, San Diego
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Citas:
---------- APA ----------
Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K. & Mackrodt, W.C. (1998) . Shell: A code for lattice dynamics and structure optimisation of ionic crystals. Computer Physics Communications, 109(2-3), 135-143.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v109_n2-3_p135_Taylor [ ]
---------- CHICAGO ----------
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" . Computer Physics Communications 109, no. 2-3 (1998) : 135-143.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v109_n2-3_p135_Taylor [ ]
---------- MLA ----------
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" . Computer Physics Communications, vol. 109, no. 2-3, 1998, pp. 135-143.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v109_n2-3_p135_Taylor [ ]
---------- VANCOUVER ----------
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. Comput Phys Commun. 1998;109(2-3):135-143.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v109_n2-3_p135_Taylor [ ]
