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: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01631829_v47_n14_p8588_Barrera |
| Aporte de: |
| Sumario: | 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. |
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