Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals
General expressions to calculate the first, second‐, and third‐order coupling parameters considering a general interatomic model that includes both two‐ and three‐body uncoupled forces are given. These formulae are applied to deduce the analytic expressions of the pressure, the second‐(SOEC), and th...
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todo:paper_03701972_v179_n1_p59_Barrera2023-10-03T15:28:32Z Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals Barrera, G.D. Batana, A. General expressions to calculate the first, second‐, and third‐order coupling parameters considering a general interatomic model that includes both two‐ and three‐body uncoupled forces are given. These formulae are applied to deduce the analytic expressions of the pressure, the second‐(SOEC), and third‐order (TOEC) elastic constants and the dynamical matrix and its strain derivative for the case of metals with face‐centred cubic (f.c.c.) structure and considering two‐body interactions up to third neighbours and common nearest‐neighbour three‐body force ones. A scheme of parametrization is proposed and the four independent parameters of the model are estimated. Within this framework the lattice contribution to the dispersion curves, the TOEC's, and the Grüneisen function for Ni, Pd, and Pt are calculated and compared with the values obtained from experimental data. Also the microscopic information the model gives, particularly the importance of three‐body forces and the fulfilment of the Grüneisen rule is analyzed. Copyright © 1993 WILEY‐VCH Verlag GmbH & Co. KGaA 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_03701972_v179_n1_p59_Barrera |
| institution |
Universidad de Buenos Aires |
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I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
General expressions to calculate the first, second‐, and third‐order coupling parameters considering a general interatomic model that includes both two‐ and three‐body uncoupled forces are given. These formulae are applied to deduce the analytic expressions of the pressure, the second‐(SOEC), and third‐order (TOEC) elastic constants and the dynamical matrix and its strain derivative for the case of metals with face‐centred cubic (f.c.c.) structure and considering two‐body interactions up to third neighbours and common nearest‐neighbour three‐body force ones. A scheme of parametrization is proposed and the four independent parameters of the model are estimated. Within this framework the lattice contribution to the dispersion curves, the TOEC's, and the Grüneisen function for Ni, Pd, and Pt are calculated and compared with the values obtained from experimental data. Also the microscopic information the model gives, particularly the importance of three‐body forces and the fulfilment of the Grüneisen rule is analyzed. Copyright © 1993 WILEY‐VCH Verlag GmbH & Co. KGaA |
| format |
JOUR |
| author |
Barrera, G.D. Batana, A. |
| spellingShingle |
Barrera, G.D. Batana, A. Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| author_facet |
Barrera, G.D. Batana, A. |
| author_sort |
Barrera, G.D. |
| title |
Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| title_short |
Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| title_full |
Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| title_fullStr |
Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| title_full_unstemmed |
Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals |
| title_sort |
lattice dynamics, thermal expansion, and third‐order elastic constants of seminoble metals |
| url |
http://hdl.handle.net/20.500.12110/paper_03701972_v179_n1_p59_Barrera |
| work_keys_str_mv |
AT barreragd latticedynamicsthermalexpansionandthirdorderelasticconstantsofseminoblemetals AT batanaa latticedynamicsthermalexpansionandthirdorderelasticconstantsofseminoblemetals |
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1807315018138517504 |