Artículo
Sims, C.E.; Barrera, G.D.; Allan, N.L.; Mackrodt, W.C. "Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides" (1998) Physical Review B - Condensed Matter and Materials Physics. 57(18):11164-11172
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Abstract:
We study the thermodynamics, mechanism, and kinetic aspects of the B1-B2 phase transition in alkali halides and alkaline-earth oxides, using both two-body potentials and first-principles periodic Hartree-Fock theory, including a posteriori correlation corrections and self-consistent density functional calculations. Both the Buerger and Watanabe-Tokonami-Morimoto mechanisms are shown to be operable, for the activation energies of the two mechanisms are very close. The activation energies predicted by the potential model are always smaller than those from first-principles electronic structure calculations. Transition paths based on both approaches show marked variations with pressure and can be used to rationalize the pressure hysteresis observed experimentally. We discuss the effects of changing cation and anion size and charge on the transition pressures and activation energies and volumes.
Registro:
| Documento: | Artículo |
| Título: | Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides |
| Autor: | Sims, C.E.; Barrera, G.D.; Allan, N.L.; Mackrodt, W.C. |
| Filiación: | School of Chemistry, University of Bristol, 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, Depto. de Química Inorganica, Pabellón 2, 1428 Buenos Aires, Argentina |
| Idioma: | Inglés |
| Año: | 1998 |
| Volumen: | 57 |
| Número: | 18 |
| Página de inicio: | 11164 |
| Página de fin: | 11172 |
| Título revista: | Physical Review B - Condensed Matter and Materials Physics |
| Título revista abreviado: | Phys. Rev. B Condens. Matter Mater. Phys. |
| ISSN: | 01631829 |
| CODEN: | PRBMD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v57_n18_p11164_Sims |
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Citas:
---------- APA ----------
Sims, C.E., Barrera, G.D., Allan, N.L. & Mackrodt, W.C. (1998) . Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides. Physical Review B - Condensed Matter and Materials Physics, 57(18), 11164-11172.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v57_n18_p11164_Sims [ ]
---------- CHICAGO ----------
Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C. "Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides" . Physical Review B - Condensed Matter and Materials Physics 57, no. 18 (1998) : 11164-11172.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v57_n18_p11164_Sims [ ]
---------- MLA ----------
Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C. "Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides" . Physical Review B - Condensed Matter and Materials Physics, vol. 57, no. 18, 1998, pp. 11164-11172.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v57_n18_p11164_Sims [ ]
---------- VANCOUVER ----------
Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C. Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides. Phys. Rev. B Condens. Matter Mater. Phys. 1998;57(18):11164-11172.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v57_n18_p11164_Sims [ ]
