<論文>原子間力第1及び第2微係数と弾性定数

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Using the first- and second-derivatives of the effective interatomic potentialIII the microscopic electronic theory, the interatomic force constants arecalculated for practical material Al with low density and for alkali metal Kwith high density. The interatomic force constants so obtained are in goodagreement with those derived from fitting the experimental phonon spectra andgive a set of important data for the binding forces of solids. Dynamical elasticconstants are also calculated using the long-wave phonon method and are alsocompared with observed data from ultrasonic pulse method. The compressibilityproblem, proposed by Brovman and Kagan, is that the lattice dynamicalmethod in terms of second-order perturbation based on the pseudopotentialdoes not give the self-consistent results for calculation of the elastic constantsaccompanied by a volume change. This problem is studied quantitatively andis shown to be important for Al and K. Consecluently, the obtained data of theelastic constants Cil, C12 and bulk modulus B related to volume change are ingood agreement with the observed data in spite of introducing no adjustableparameter. Then, in quasi-harmonic approximation considering temperatureandpressure-dependence of the lattice constant, the temperature and pressureeffect on the elastic constants are calculated. The obtained data are consistentwith the qualitative tendency of observed data and are useful in studying themechanical and thermal properties of theses materials.
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<論文>原子間力第1及び第2微係数と弾性定数

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