Lattice Dynamics of Simple Harmonic and Anharmonic Shell Models

Oitmaa, J.

doi:10.1071/ph670495

Cited by 12 publications

(4 citation statements)

References 3 publications

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“…From the perspective of lattice dynamics, the shell affects the dynamical matrix of the cores, which are the only true degrees of freedom in the system. This contribution can be computed exactly . Third‐order force constants are affected in a non‐trivial way: a full analytical treatment of the third order constants is algebraically cumbersome and one generally relies on suitable approximations .…”

Section: Effects Of the Core‐shell Modelmentioning

confidence: 99%

“…This contribution can be computed exactly . Third‐order force constants are affected in a non‐trivial way: a full analytical treatment of the third order constants is algebraically cumbersome and one generally relies on suitable approximations . A complete description of the procedure is beyond the scope of this paper; hence, we merely outline the necessary steps.…”

Section: Effects Of the Core‐shell Modelmentioning

confidence: 99%

“…We implemented the correction to the third order force constants resulting from the core‐shell model, as described in, and tested it on the only available case study in the literature of thermal conductivity in KCl . Details of the interatomic potentials for KCl are presented in Table .…”

Section: Effects Of the Core‐shell Modelmentioning

confidence: 99%

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Phonon‐Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics‐Based Methods

Chernatynskiy

Turney

McGaughey

et al. 2011

Journal of the American Ceramic Society

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Phonon properties predicted from lattice dynamics calculations and the Boltzmann Transport Equation (BTE) are used to elucidate the thermal-transport properties of ionic materials. It is found that a rigorous treatment of the Coulombic interactions within the harmonic analysis is needed for the analysis of the phonon structure of the solid, while a short-range approximation is sufficient for the third-order force constants. The effects on the thermal conductivity of the relaxation time approximation, the classical approximation to the phonon statistics, the direct summation method for the electrostatic interactions, and the quasi-harmonic approximation to lattice dynamics are quantified. Quantitative agreement is found between predictions from molecular dynamics simulations (a method valid at temperatures above the Debye temperature) and the BTE result within quasi-harmonic approximation over a wide temperature range.

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Section: Effects Of the Core‐shell Modelmentioning

confidence: 99%

Section: Effects Of the Core‐shell Modelmentioning

confidence: 99%

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Phonon‐Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics‐Based Methods

Chernatynskiy

Turney

McGaughey

et al. 2011

Journal of the American Ceramic Society

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“…The RIM, on the other hand, involves a comparatively less number of parameters and, quite often, gives an equivalent, sometimes even excellent, agreement with the experiments. Further, it has been shown by Oitmaa [9], that in the harmonic approximation, the various lattice dynamical equations for the SM can be expressed in the same form as those for RIM, but with modified force constants. Thus it seems that if one takes a comparable number of parameters in the two models, the results dependent on lattice dynamical equations would not be too different.…”

Section: Introductionmentioning

confidence: 96%

The Bond‐Bending Force Model (BBFM) for Phonons in β‐SiC

Kushwaha

1982

Physica Status Solidi (b)

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Non‐Linear Dipole Effects in the Infra‐Red Absorption of GaAs

Borik

1970

Physica Status Solidi (b)

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The I R absorption spectrum of GaAs is calculated and a good agreement with the measured bands is achieved. A considerable part of the two phonon bands is due t o second order dipole moment absorption. The simplest kind of a model for cnbic anharmonicity and the second order dipole moment has proved to work satisfactorily. The constant ratio between dipole and anharmonic coupling coefficients characteristic for this type of interaction is represented in terms of optical constants and the static ionic charge. The difference between a n effective value for this ratio taken from the I R data and the one valid for the short range type of coupling coefficients is of reasonable magnitude.Das IR-Absorptionspektrum von GaAs wurde berechnet und dabei gate Ubereinstimmung mit dem Experiment erzielt. Es zeigt sich, daB die Absorption uber das Dipolmoment zweiter Ordnung im Zweiphononenbereich einen betriichtlichen Anteil ausmacht. Bereits das einfachste Model1 fur kubische Anharmonizitat und das Dipolmoment zweiter Ordnung genugt fur die quantitative Beschreibung des Spektrums. Das konstante Verhaltnis von Dipol-und anharmonischen Kopplungskoeffizienten, das sich hieraus ergibt, 1EBt sich darstellen als Ausdruck in optischen Konstanten und der statischen Ionenladung. Die Differenz zwischen einem effektiven Wert dieses Verhjlltnisses, der den gemessenen Daten entnommen ist, und demjenigen der kurzreichweitigen Kopplungskoeffizienten ist von vernunftigem AusmaS. 10 physic8 3911

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Lattice Dynamics of Simple Harmonic and Anharmonic Shell Models

Cited by 12 publications

References 3 publications

Phonon‐Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics‐Based Methods

Phonon‐Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics‐Based Methods

The Bond‐Bending Force Model (BBFM) for Phonons in β‐SiC

Non‐Linear Dipole Effects in the Infra‐Red Absorption of GaAs

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