Artículo
Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Three body forces in the lattice dynamics of FCC metals |
| Autor: | Barrera, G.D.; Batana, A. |
| Filiación: | Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento Química Inorgánica, Analítica y Química Física, Pab. 2, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
| Año: | 1992 |
| Volumen: | 16 |
| Número: | 4 |
| Página de inicio: | 303 |
| Página de fin: | 310 |
| DOI: | http://dx.doi.org/10.1016/0097-8485(92)80050-A |
| Título revista: | Computers and Chemistry |
| Título revista abreviado: | Comput. Chem. |
| ISSN: | 00978485 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v16_n4_p303_Barrera |
Referencias:
- Animalu, (1973) Phys. Rev., 8 B (8), p. 3555
- Bertoni, Bortolani, Calandra, Nizzoli, Third order perturbation theory and lattice dynamics of simple metals (1973) Journal of Physics F: Metal Physics, 4, p. 19
- Bertoni, Bisi, Calandra, Nizzoli, (1975) J. Phys. F, 5, p. 419
- Cousins, (1973) J. Phys. F, 3, p. 1915
- Liebfried, Ludwig, (1965) Solid St. Phys., 12, p. 275
- Lynn, Smith, Nicklow, (1973) Phys. Rev., 8 B, p. 3493
- Prakash, Upadhyaya, (1988) J. Phys. Chem. Solids, 49, p. 91
- Press, Flannery, Teulkosky, Vettering, (1986) Numerical Recipes, , Cambridge University Press, England
- Sarkar, Sengupta, Three body interaction in ionic crystals (1969) Solid State Communications, 7, p. 135
- Sharma, Upadhayaya, (1977) J. Phys. Chem. Solids, 38, p. 601
- Upadhyaya, Sharma, (1976) Phys. Rev., 14 B, p. 2692
Citas:
---------- APA ----------
Barrera, G.D. & Batana, A. (1992) . Three body forces in the lattice dynamics of FCC metals. Computers and Chemistry, 16(4), 303-310.http://dx.doi.org/10.1016/0097-8485(92)80050-A
---------- CHICAGO ----------
Barrera, G.D., Batana, A. "Three body forces in the lattice dynamics of FCC metals" . Computers and Chemistry 16, no. 4 (1992) : 303-310.http://dx.doi.org/10.1016/0097-8485(92)80050-A
---------- MLA ----------
Barrera, G.D., Batana, A. "Three body forces in the lattice dynamics of FCC metals" . Computers and Chemistry, vol. 16, no. 4, 1992, pp. 303-310.http://dx.doi.org/10.1016/0097-8485(92)80050-A
---------- VANCOUVER ----------
Barrera, G.D., Batana, A. Three body forces in the lattice dynamics of FCC metals. Comput. Chem. 1992;16(4):303-310.http://dx.doi.org/10.1016/0097-8485(92)80050-A
