Artículos de revistas
Lattice Vibrations And Alloying: A Model Inspired In The Density Functional
Registro en:
Solid State Communications. , v. 96, n. 10, p. 745 - 749, 1995.
381098
10.1016/0038-1098(95)00543-9
2-s2.0-0029530556
Autor
Ferreira L.G.
Boselli M.A.
Institución
Resumen
By modeling the kinetic-exchange-correlation functional it is possible to find a Hamiltonian for alloying and lattice vibrations consisting of pair interactions plus a homogeneous gas term. The pair interaction is not purely electrostatic, or based on the dielectric constant, but depends on the kinetic-exchange-correlation energy. By parameterizing the pair interaction in the reciprocal space with cubic splines one obtains a simple scheme for fitting experimental and first-principles data. © 1995. 96 10 745 749 Wei, Ferreira, Zunger, (1992) Phys. Rev. B, 45, p. 2533 Wolverton, Zunger, (1994) Phys. Rev. B, 50, p. 10548 Sanchez, Ducastelle, Gratias, (1984) Physica A, 128, p. 334 Laks, Ferreira, Froyen, Zunger, (1992) Phys. Rev. B, 46, p. 12587 Connoly, Williams, Density-functional theory applied to phase transformations in transition-metal alloys (1983) Physical Review B, 27, p. 5169 Hohenberg, Kohn, (1964) Phys. Rev., 136, p. B864 Daw, Baskes, (1984) Phys. Rev. B, 29, p. 6443 Rubini, Ballone, (1994) Phys. Rev. B, 50, p. 9648 Xie, Huang, (1994) J. Phys.: Condens. Matter, 6, p. 11015 Ouyang, Zhang, (1994) Phys. Letters A, 192, p. 79 Foiles, Daw, Application of the embedded atom method to Ni3Al (1987) Journal of Materials Research, 2, p. 5 Dzugutov, Alvarez, Lomba, (1994) J. Phys.: Condens. Matter, 6, p. 4419 Pettifor, Ward, (1984) Sol. St. Comm., 49, p. 291 Dalgiç, Dalgiç, Dereli, Tomak, Thermodynamics and structure of liquid binary alloys calculated using an analytic pair potential (1994) Physical Review B, 50, p. 113 Kohn, Sham, (1965) Phys. Rev., 140, p. A1133 Johnson, (1972) Phys. Rev. B, 6, p. 2094 Born, Huang, (1956) Dynamical Theory of Crystal Lattices, , Oxford University Press, London Hultgren, Orr, Anderson, Kelley, (1963) Selected Values of Thermodynamic Properties of Metals and Alloys, , John Wiley and Sons, New York Lu, Wei, Zunger, Frota-Pessoa, Ferreira, (1991) Phys. Rev. B, 44, p. 512 Landolt-Bornstein, (1966) Numerical Data and Functional Relationships in Science and Technology, 1. , Springer-Verlag, Berlin Landolt-Bornstein, (1971) Numerical Data and Functional Relationships in Science and Technology, 6. , Springer-Verlag, Berlin Ferreira, Mbaye, Zunger, (1988) Phys. Rev. B, 37, p. 10547 Svensson, Brockhouse, Rowe, (1967) Phys. Rev., 155, p. 619 Lynn, Smith, Nicklow, (1973) Phys. Rev. B, 8, p. 3493