Artículo
Fracchia, R.M.; Barrera, G.D.; Allan, N.L.; Barron, T.H.K.; Mackrodt, W.C. "Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations" (1998) Journal of Physics and Chemistry of Solids. 59(3):435-445
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Abstract:
A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as implemented in the program CRYSTAL. To test the approach, two-body potentials are generated for Li2O. Results obtained from our new potential are compared with those from previously suggested empirical potentials, paying most attention to the possibility of superionic behaviour in this material at high temperatures. The application of ab initio Hartree-Fock theory, lattice statics, lattice dynamics and molecular dynamics is able to provide a consistent picture of a superionic transition in lithium oxide at 1100 K. Details of the mechanism of the transition are discussed with the aid of the calculated dispersion curves at high temperature, and individual molecular dynamics trajectories. © 1997 Elsevier Science Ltd. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations |
| Autor: | Fracchia, R.M.; Barrera, G.D.; Allan, N.L.; Barron, T.H.K.; 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, Ciudad Universitaria, Pabellón 2, 1428 Buenos Aires, Argentina |
| Palabras clave: | C. Ab initio calculations; D. Anharmonicity; D. Lattice dynamics; D. Phase transitions; D. Phonons; Electric potential; Lattice vibrations; Molecular dynamics; Phase transitions; Phonons; Hartree-Fock theory; Lattice statics; Lithium oxide; Superionic behavior; Lithium compounds |
| Año: | 1998 |
| Volumen: | 59 |
| Número: | 3 |
| Página de inicio: | 435 |
| Página de fin: | 445 |
| DOI: | http://dx.doi.org/10.1016/S0022-3697(97)00208-4 |
| Título revista: | Journal of Physics and Chemistry of Solids |
| Título revista abreviado: | J Phys Chem Solids |
| ISSN: | 00223697 |
| CODEN: | JPCSA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v59_n3_p435_Fracchia |
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Citas:
---------- APA ----------
Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K. & Mackrodt, W.C. (1998) . Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations. Journal of Physics and Chemistry of Solids, 59(3), 435-445.http://dx.doi.org/10.1016/S0022-3697(97)00208-4
---------- CHICAGO ----------
Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C. "Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations" . Journal of Physics and Chemistry of Solids 59, no. 3 (1998) : 435-445.http://dx.doi.org/10.1016/S0022-3697(97)00208-4
---------- MLA ----------
Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C. "Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations" . Journal of Physics and Chemistry of Solids, vol. 59, no. 3, 1998, pp. 435-445.http://dx.doi.org/10.1016/S0022-3697(97)00208-4
---------- VANCOUVER ----------
Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C. Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations. J Phys Chem Solids. 1998;59(3):435-445.http://dx.doi.org/10.1016/S0022-3697(97)00208-4
