Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures

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 approximat...

Descripción completa

Detalles Bibliográficos
Autores principales: Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10980121_v59_n10_p6742_Taylor
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10980121_v59_n10_p6742_Taylor
record_format dspace
spelling todo:paper_10980121_v59_n10_p6742_Taylor2023-10-03T16:05:36Z Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures Taylor, M.B. Sims, C.E. Barrera, G.D. Allan, N.L. Mackrodt, W.C. Mackrodt, W.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10980121_v59_n10_p6742_Taylor
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Taylor, M.B.
Sims, C.E.
Barrera, G.D.
Allan, N.L.
Mackrodt, W.C.
Mackrodt, W.C.
spellingShingle 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
author_facet Taylor, M.B.
Sims, C.E.
Barrera, G.D.
Allan, N.L.
Mackrodt, W.C.
Mackrodt, W.C.
author_sort Taylor, M.B.
title Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
title_short Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
title_full Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
title_fullStr Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
title_full_unstemmed Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
title_sort quasiharmonic free energy and derivatives for slabs: oxide surfaces at elevated temperatures
url http://hdl.handle.net/20.500.12110/paper_10980121_v59_n10_p6742_Taylor
work_keys_str_mv AT taylormb quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
AT simsce quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
AT barreragd quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
AT allannl quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
AT mackrodtwc quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
AT mackrodtwc quasiharmonicfreeenergyandderivativesforslabsoxidesurfacesatelevatedtemperatures
_version_ 1807314610580094976

Ejemplares similares