Quasiharmonic lattice dynamics of noble metals

To study the thermal expansion of fcc metals we propose an interatomic potential that considers both two- and three-body uncoupled forces that allows for the separate evaluation of both contributions. The aim was to develop a simple model that can explain a broad spectrum of lattice properties. This...

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Autores principales: Barrera, G.D., Batana, A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01631829_v47_n14_p8588_Barrera
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01631829_v47_n14_p8588_Barrera2023-10-03T15:01:42Z Quasiharmonic lattice dynamics of noble metals Barrera, G.D. Batana, A. To study the thermal expansion of fcc metals we propose an interatomic potential that considers both two- and three-body uncoupled forces that allows for the separate evaluation of both contributions. The aim was to develop a simple model that can explain a broad spectrum of lattice properties. This was satisfied by a model with only four independent parameters that are fitted to the experimental values of the second-order elastic constants and the Grüneisen function for T→. We calculate the dispersion curves, the second- and third-order elastic constants, and the temperature dependence of both the heat capacity and the Grüneisen function and compare with experimental data. We also analyze the contribution of each normal mode through its angular frequency and its Grüneisen parameter. © 1993 The American Physical Society. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Batana, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01631829_v47_n14_p8588_Barrera
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description To study the thermal expansion of fcc metals we propose an interatomic potential that considers both two- and three-body uncoupled forces that allows for the separate evaluation of both contributions. The aim was to develop a simple model that can explain a broad spectrum of lattice properties. This was satisfied by a model with only four independent parameters that are fitted to the experimental values of the second-order elastic constants and the Grüneisen function for T→. We calculate the dispersion curves, the second- and third-order elastic constants, and the temperature dependence of both the heat capacity and the Grüneisen function and compare with experimental data. We also analyze the contribution of each normal mode through its angular frequency and its Grüneisen parameter. © 1993 The American Physical Society.
format JOUR
author Barrera, G.D.
Batana, A.
spellingShingle Barrera, G.D.
Batana, A.
Quasiharmonic lattice dynamics of noble metals
author_facet Barrera, G.D.
Batana, A.
author_sort Barrera, G.D.
title Quasiharmonic lattice dynamics of noble metals
title_short Quasiharmonic lattice dynamics of noble metals
title_full Quasiharmonic lattice dynamics of noble metals
title_fullStr Quasiharmonic lattice dynamics of noble metals
title_full_unstemmed Quasiharmonic lattice dynamics of noble metals
title_sort quasiharmonic lattice dynamics of noble metals
url http://hdl.handle.net/20.500.12110/paper_01631829_v47_n14_p8588_Barrera
work_keys_str_mv AT barreragd quasiharmoniclatticedynamicsofnoblemetals
AT batanaa quasiharmoniclatticedynamicsofnoblemetals
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