Artículo
Taylor, M.B.; Sims, C.E.; Barrera, G.D.; Allan, N.L.; Mackrodt, W.C.; Mackrodt, W.C. "Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures" (1999) Physical Review B - Condensed Matter and Materials Physics. 59(10):6742-6751
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Abstract:
The work of Taylor et al. [Phys. Rev. B 56, 14 380 (1997)], which calculates the free energy of three-dimensional periodic crystals and its analytic derivatives with respect to all the external and internal degrees of freedom using lattice statics and lattice dynamics in the quasiharmonic approximation, is extended to lattices which are periodic in only two dimensions. Derivatives are calculated by means of first-order perturbation theory and detailed expressions for all the lattice sums required are presented. The method is used to calculate the temperature variation of the surface free energy, surface structure, and density of states of some representative oxide surfaces. These include the (100) and (110) surfaces of MgO, the (100) surface of NiO, the (111) surface of Li2O and the microfaceted (110) surface of MgO. For these systems, surface free energies decrease slightly over the range of temperatures for which the quasiharmonic approximation holds. © 1999 American Physical Society.
Registro:
| Documento: | Artículo |
| Título: | Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures |
| Autor: | Taylor, M.B.; Sims, C.E.; Barrera, G.D.; Allan, N.L.; Mackrodt, W.C.; 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, Fife, St Andrews, KY16 9ST, United Kingdom Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, Pabellón 2, Buenos Aires, 1428, Argentina |
| Año: | 1999 |
| Volumen: | 59 |
| Número: | 10 |
| Página de inicio: | 6742 |
| Página de fin: | 6751 |
| DOI: | http://dx.doi.org/10.1103/PhysRevB.59.6742 |
| Título revista: | Physical Review B - Condensed Matter and Materials Physics |
| Título revista abreviado: | Phys. Rev. B Condens. Matter Mater. Phys. |
| ISSN: | 10980121 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v59_n10_p6742_Taylor |
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Citas:
---------- APA ----------
Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C. & Mackrodt, W.C. (1999) . Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures. Physical Review B - Condensed Matter and Materials Physics, 59(10), 6742-6751.http://dx.doi.org/10.1103/PhysRevB.59.6742
---------- CHICAGO ----------
Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C., Mackrodt, W.C. "Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures" . Physical Review B - Condensed Matter and Materials Physics 59, no. 10 (1999) : 6742-6751.http://dx.doi.org/10.1103/PhysRevB.59.6742
---------- MLA ----------
Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C., Mackrodt, W.C. "Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures" . Physical Review B - Condensed Matter and Materials Physics, vol. 59, no. 10, 1999, pp. 6742-6751.http://dx.doi.org/10.1103/PhysRevB.59.6742
---------- VANCOUVER ----------
Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C., Mackrodt, W.C. Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures. Phys. Rev. B Condens. Matter Mater. Phys. 1999;59(10):6742-6751.http://dx.doi.org/10.1103/PhysRevB.59.6742
