Quasiharmonic free energy and derivatives for three-body interactions
Guardado en:
| Autor principal: | |
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| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1999
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| Bibliografía: | Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56, p. 14 Wallace, D.C., (1972) Thermodynamics of Crystals, , Wiley, New York Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., Chem. Commun. (Cambridge), 1998, p. 627 Watson, G.W., Tschaufeser, P., Wall, A., Jackson, R.A., Parker, S.C., (1997) Computer Modelling in Inorganic Crystallography, , Academic Press, San Diego, and Gale, J.D., (1997) J. Chem. Soc., Faraday Trans., 93, p. 629 2, MSI, San Diego, 1993; Leach, A.R., (1996) Molecular Modelling: Principles and Applications, , Longman, Harlow Allen, M.P., Tildesley, D.J., (1987) Computer Simulation of Liquids, , Clarendon, Oxford, and At very low temperatures summation over large numbers of wave vectors in the Brillouin zone is required, and this can become the most computationally expensive part of the calculation; Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1998) Comput. Phys. Commun., 109, p. 135 Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N., Mackrodt, W.C., (1997) J. Chem. Phys., 107, p. 4337 Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1997) Faraday Discuss., 106, p. 377 Allan, N.L., Barrera, G.D., Mackrodt, W.C., Sims, C.E., Taylor, M.B., J. Chem. Soc. Faraday Trans. (to be published); Lewis, G.V., Catlow, C.R.A., (1985) J. Phys. C, 18, p. 1149. , For calculations of the properties of silicates in the static limit, see e.g., and Catlow, C.R.A., Price, G.D., (1990) Nature (London), 347, p. 243 Purton, J.A., Allan, N.L., Blundy, J.D., (1997) J. Mater. Chem., 7, p. 1947. , references therein Allan, N.L., Rohl, A.L., Gay, D.H., Catlow, C.R.A., Davey, R.J., Mackrodt, W.C., (1993) Faraday Discuss., 95, p. 273. , For example, and Karasawa, N., Dasgupta, S., Goddard, W.A., III, (1991) J. Phys. Chem., 95, p. 2260. , For example, and, and references therein Dick, B.G., Overhauser, A.W., (1958) Phys. Rev., 112, p. 90 Nye, J.F., (1985) Physical Properties of Crystals, , Clarendon Press, Oxford Press, W.H., Teukolsky, S.A., Vetterling, W.T., Flannery, B.P., (1989) Numerical Recipes: The Art of Scientific Computing, , Cambridge University Press, Cambridge, and Maradudin, A.A., Montroll, E.W., Weiss, G.H., Ipatova, I.P., (1971) Theory of Lattice Dynamics in the Harmonic Approximation, , Academic Press, New York, and Venkataraman, G., Feldkamp, L.A., Sahni, V.C., (1975) Dynamics of Perfect Crystals, , MIT Press, Cambridge, MA, and Kihara, K., (1990) Eur. J. Mineral., 2, p. 63 Barron, T.H.K., Huang, C.C., Pasternak, A., (1982) J. Phys. C, 15, p. 4311 Barron, T.H.K., Pasternak, A., (1987) J. Phys. C, 20, p. 215 de Boer, K., Jansen, A.P.J., van Santen, R.A., Watson, G.W., Parker, S.C., (1996) Phys. Rev. B, 54, p. 826 Gale, J.D., (unpublished); Gale, J.D., (1998) J. Phys. Chem. B, 102, p. 5423 Allan, N.L., Barron, T.H.K., Bruno, J.A.O., (1996) J. Chem. Phys., 105, p. 8300 our earlier work (Refs., and,) we were not sufficiently careful in making this distinction, which, though pointed out in Ref., was not made in Refs., and., The systems studied in these earlier papers were of high symmetry and the numerical errors arising were negligible; The code is intended to be available for use by other groups; academic users interested in obtaining a copy should contact N. L. Allan. Further information may also be found |
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| ISSN: | 10980121 |
| DOI: | 10.1103/PhysRevB.59.353 |