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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Barrera, G.D., Batana, A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00978485_v16_n4_p303_Barrera
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00978485_v16_n4_p303_Barrera
record_format dspace
spelling todo:paper_00978485_v16_n4_p303_Barrera2023-10-03T14:56:50Z Three body forces in the lattice dynamics of FCC metals Barrera, G.D. Batana, A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Barrera, G.D.
Batana, A.
spellingShingle Barrera, G.D.
Batana, A.
Three body forces in the lattice dynamics of FCC metals
author_facet Barrera, G.D.
Batana, A.
author_sort Barrera, G.D.
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
url http://hdl.handle.net/20.500.12110/paper_00978485_v16_n4_p303_Barrera
work_keys_str_mv AT barreragd threebodyforcesinthelatticedynamicsoffccmetals
AT batanaa threebodyforcesinthelatticedynamicsoffccmetals
_version_ 1807320903423361024

Ejemplares similares