Journal ArticleDOI
The lattice dynamics of calcium fluoride
M M Elcombe,A.W. Pryor +1 more
Reads0
Chats0
TLDR
In this article, the phonon dispersion curves of calcium fluoride in the (001, (110) and (111) directions were observed by inelastic neutron scattering on a triple-axis spectrometer.Abstract:
The phonon dispersion curves of calcium fluoride in the (001), (110) and (111) directions were observed by inelastic neutron scattering on a triple-axis spectrometer. These observations, and all other data relevant to the vibrational properties, were fitted by the 'shell' model for lattice dynamics. Some harmonic vibrational properties were calculated.read more
Citations
More filters
Book ChapterDOI
The Thermal Conductivity of Nonmetallic Crystals
TL;DR: In this article, the authors studied the thermal conductivity of non-metallic crystals at temperatures comparable to or higher than the Debye temperature, where the dominant carriers of thermal energy are phonons and the dominant scattering mechanism is the intrinsic phonon-phonon scattering.
Journal ArticleDOI
Applying Stable Isotope Fractionation Theory to New Systems
TL;DR: Theoretical estimates of isotope fractionations are particularly powerful in systems that are difficult to characterize experimentally, or when empirical force field calculations and ab initio quantum chemistry are needed as discussed by the authors.
Journal ArticleDOI
Lattice dynamics of ionic and covalent crystals
TL;DR: The theory of lattice dynamics has some claim to being the oldest branch of solid state physics as discussed by the authors, and it has been used to account for the thermal and other properties of crystals.
Journal ArticleDOI
Shell model calculations of the energies of formation of point defects in alkaline earth fluorides
C R A Catlow,M J Norgett +1 more
TL;DR: In this paper, the authors obtained shell model potentials for CaF2, SrF2 and BaF2 by fitting models to macroscopic data for these crystals; improved fits have been obtained only by the inclusion in the potential of attractive second neighbor interactions that are much stronger than the normal Van der Waals forces.
Journal ArticleDOI
Shell-model molecular dynamics simulation of superionic conduction in CaF2
P J D Lindan,M. J. Gillan +1 more
TL;DR: In this paper, the authors developed a new code for performing molecular dynamics simulations of ionic materials, in which electronic polarization is included via the shell model, which is used to study superionic conduction in CaF2, which has previously been studied by conventional rigid ion molecular dynamics.
References
More filters
Journal ArticleDOI
On the Polar Vibrations of Alkali Halides
TL;DR: In this paper, the long wave-length, polar lattice vibrations of alkali halide crystals are discussed without making any specific assumptions about the detailed interactions between the ions, and the ratio of the two frequencies is found to be independent of the effective charge of an ion defined as follows: all of the positive ions in a crystal slab are displaced by an equal amount in a direction perpendicular to the faces of the slab and all of negative ions in the opposite direction.
Journal ArticleDOI
Theory of the Vibrations of the Sodium Chloride Lattice
TL;DR: The first attempt to calculate the frequency spectrum of a crystal was made by Born and v. Karman in their original paper as mentioned in this paper, where they assumed only quasi-elastic forces between neighbouring particles.
Journal ArticleDOI
Lattice Dynamics of Alkali Halide Crystals
TL;DR: In this paper, a theory of the lattice dynamics of ionic halides is given based on replacement of a polarizable ion by a model in which a rigid shell of electrons (taken to have zero mass) can move with respect to the massive ionic core.
Journal ArticleDOI
The crystal dynamics of uranium dioxide
TL;DR: The frequency/wave vector dispersion relation for normal modes of vibration propagating along the [00ζ], [ζζ0], and [δδ-δ] directions in uranium dioxide at 296 °K has been determined by studying the...
Journal ArticleDOI
Lattice Dynamics of Alkali Halide Crystals. III. Theoretical
TL;DR: In this paper, the shell model of an alkali halide is extended to take into account short-range forces between both first and second-nearest neighbor atoms in the crystal, the polarizability of both ions, and the possibility that the ionic charge may be less than one electronic charge.