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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paper:paper_01631829_v47_n14_p8588_Barrera2023-06-08T15:13:47Z Quasiharmonic lattice dynamics of noble metals Barrera, Gustavo Daniel Batana, Alicia 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. 1993 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v47_n14_p8588_Barrera 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. |
author |
Barrera, Gustavo Daniel Batana, Alicia |
spellingShingle |
Barrera, Gustavo Daniel Batana, Alicia Quasiharmonic lattice dynamics of noble metals |
author_facet |
Barrera, Gustavo Daniel Batana, Alicia |
author_sort |
Barrera, Gustavo Daniel |
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 |
publishDate |
1993 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01631829_v47_n14_p8588_Barrera http://hdl.handle.net/20.500.12110/paper_01631829_v47_n14_p8588_Barrera |
work_keys_str_mv |
AT barreragustavodaniel quasiharmoniclatticedynamicsofnoblemetals AT batanaalicia quasiharmoniclatticedynamicsofnoblemetals |
_version_ |
1768545138248777728 |