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- W2029178088 startingPage "4696" @default.
- W2029178088 abstract "The mode-Gruneisen parameters, the macroscopic Gruneisen function $ensuremath{gamma}(T)=3ensuremath{alpha}{B}^{mathrm{is}}frac{V}{{C}_{V}}$, and the coefficient of thermal expansion $ensuremath{alpha}$ are calculated for KBr. Three anharmonic models are used: the rigid-ion (RI) model, a deformation-dipole (DD) model in which the deformability of the ions does not depend on the volume $V$, and a DD model in which the deformability does depend on $V$. Allowing the deformability to depend on $V$ significantly improves the agreement with experiment. A definite minimum in the low-temperature values of $ensuremath{gamma}(T)$ is predicted by the DD models, but not by the RI model. The distance between nearest neighbors $r$ at which the potential energy of the lattice has its minimum value is found self-consistently. This value of $r$ is used in the determination of the derivatives of the short-range overlap potential $ensuremath{nu}(r)$. The force constants obtained differ significantly from those obtained by substituting room-temperature experimental data into formulas derived using the equilibrium condition. Significantly larger values for $ensuremath{gamma}(T)$ and $ensuremath{alpha}$, which are in better agreement with the experimental results, are obtained by allowing for the temperature dependence of the zero-pressure values of ${B}^{mathrm{is}}$ and $r$." @default.
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- W2029178088 date "1973-05-15" @default.
- W2029178088 modified "2023-09-26" @default.
- W2029178088 title "Anharmonic Models and Thermal-Expansion Calculations for KBr" @default.
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- W2029178088 doi "https://doi.org/10.1103/physrevb.7.4696" @default.
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