A Method for the Determination of Real-Space Interatomic Force-Constants.

1992 ◽  
Vol 291 ◽  
Author(s):  
Andrew A. Quong ◽  
Amy Y. Liu ◽  
Barry M. Klein

ABSTRACTWe present a method for the self-consistent determination of inter-atomic force-constants. Using non-local ab-initio pseudopotentials to represent the ion-electron interaction and linear response theory to calculate the self-consistent change in the electron density, we are able to calculate the dynamical matrices at arbitrary points in the Brillouin zone. Diagonalization of the dynamical matrix yields phonon eigenvectors and eigenvalues, and fourier inversion yields the real-space interatomic force-constants. We present numerical results for the phonon-dispersion of a variety of metals.

1992 ◽  
Vol 291 ◽  
Author(s):  
Siqing Wei ◽  
M. Y. Chou

ABSTRACTWe calculated the real-space force constants and full phonon dispersion curves for elemental semiconductors (silicon and germanium) under the local-density approximation with the Hellmann-Feynman forces. The force constants are obtained through super- cell calculations for planar displacements in three different symmetry directions. From these real-space force constants the dynamical matrix for an arbitrary wave vector in the Brillouin zone can be constructed. The procedure is simple in concept and requires no complicated computer programing. It is also possible in principle to handle the anharmonic effects.


1966 ◽  
Vol 76 (3) ◽  
pp. 577-587 ◽  
Author(s):  
M. Noga ◽  
M. Dubec
Keyword(s):  
The Self ◽  

A variational procedure is developed for estimating the effective constitutive behaviour of polycrystalline materials undergoing high-temperature creep. The procedure is based on a new variational principle allowing the determination of the effective potential function of a given nonlinear polycrystal in terms of the corre­sponding potential for a linear comparison polycrystal with an identical geometric arrangements of its constituent single-crystal grains. As such, it constitutes an extension, to locally anisotropic behaviour, of the variational procedure devel­oped by Ponte Castañeda (1991) for nonlinear heterogeneous media with locally isotropic behaviour. By way of an example, the procedure is applied to the de­termination of bounds of the Hashin-Shtrikman type for the effective potentials of statistically isotropic nonlinear polycrystals. The bounds are computed for the special class of untextured FCC polycrystals with isotropic pure power-law viscous behaviour, first considered by Hutchinson (1976), in the context of a calculation of the self-consistent type. The new bounds are found to be more restrictive than the corresponding classical Taylor-Bishop-Hill bounds, and also more re­strictive, if only slightly so, than related bounds of the Hashin-Shtrikman type by Dendievel et al . (1991). The new procedure has the advantage over the self-consistent procedure of Hutchinson (1976) that it may be applied, without any essential complications, to aggregates of crystals with slip systems exhibiting dif­ferent creep rules - with, for example, different power exponents - and to general loading conditions. However, the distinctive feature of the new variational proce­dure is that it may be used in conjunction with other types of known bounds and estimates for linear polycrystals to generate corresponding bounds and estimates for nonlinear polycrystals.


1996 ◽  
Vol 44 (10) ◽  
pp. 1195-1208 ◽  
Author(s):  
M.D. Kartalev ◽  
V.I. Nikolova ◽  
V.F. Kamenetsky ◽  
I.P. Mastikov

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