Three body forces in the lattice dynamics of FCC metals

There are presently experimental data on FCC metals, concerning fundamentally harmonic properties (dispersion curves, second order elastic constants) and essentially anharmonic ones (third order elastic constants, thermal expansion). However, at present, there is not a simple interatomic potential t...

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Autores principales: Barrera, Gustavo Daniel, Batana, Alicia
Publicado: 1992
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v16_n4_p303_Barrera
http://hdl.handle.net/20.500.12110/paper_00978485_v16_n4_p303_Barrera
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00978485_v16_n4_p303_Barrera
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spelling paper:paper_00978485_v16_n4_p303_Barrera2023-06-08T15:09:50Z Three body forces in the lattice dynamics of FCC metals Barrera, Gustavo Daniel Batana, Alicia There are presently experimental data on FCC metals, concerning fundamentally harmonic properties (dispersion curves, second order elastic constants) and essentially anharmonic ones (third order elastic constants, thermal expansion). However, at present, there is not a simple interatomic potential that can reproduce adequately all this experimental information simultaneously. In this work we develop several programs to calculate the second order elastic constants and the dispersion curves using a general central two body interaction up to 19th neighbors and common nearest neighbor three body interactions. The difference from previous works is that here the three body potential is a purely angular one, uncoupled from the two body forces, allowing a quantitative evaluation of its relative importance. © 1992. 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. 1992 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v16_n4_p303_Barrera http://hdl.handle.net/20.500.12110/paper_00978485_v16_n4_p303_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 There are presently experimental data on FCC metals, concerning fundamentally harmonic properties (dispersion curves, second order elastic constants) and essentially anharmonic ones (third order elastic constants, thermal expansion). However, at present, there is not a simple interatomic potential that can reproduce adequately all this experimental information simultaneously. In this work we develop several programs to calculate the second order elastic constants and the dispersion curves using a general central two body interaction up to 19th neighbors and common nearest neighbor three body interactions. The difference from previous works is that here the three body potential is a purely angular one, uncoupled from the two body forces, allowing a quantitative evaluation of its relative importance. © 1992.
author Barrera, Gustavo Daniel
Batana, Alicia
spellingShingle Barrera, Gustavo Daniel
Batana, Alicia
Three body forces in the lattice dynamics of FCC metals
author_facet Barrera, Gustavo Daniel
Batana, Alicia
author_sort Barrera, Gustavo Daniel
title Three body forces in the lattice dynamics of FCC metals
title_short Three body forces in the lattice dynamics of FCC metals
title_full Three body forces in the lattice dynamics of FCC metals
title_fullStr Three body forces in the lattice dynamics of FCC metals
title_full_unstemmed Three body forces in the lattice dynamics of FCC metals
title_sort three body forces in the lattice dynamics of fcc metals
publishDate 1992
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v16_n4_p303_Barrera
http://hdl.handle.net/20.500.12110/paper_00978485_v16_n4_p303_Barrera
work_keys_str_mv AT barreragustavodaniel threebodyforcesinthelatticedynamicsoffccmetals
AT batanaalicia threebodyforcesinthelatticedynamicsoffccmetals
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