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Theoretical Phonon Spectra and Heat Capacities of Solidified Argon and Krypton
Author(s) -
Gupta N. P.,
Dayal B.
Publication year - 1966
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19660150205
Subject(s) - krypton , phonon , argon , debye model , spectral line , interatomic potential , debye , heat capacity , thermodynamics , atomic physics , crystal (programming language) , chemistry , condensed matter physics , physics , quantum mechanics , computational chemistry , molecular dynamics , computer science , programming language
The phonon spectra of solidified Argon and Krypton have been calculated on the basis of the Born‐Karman theory using the interatomic potential ϕ( r ) = ‐ Ar −6 + AB × exp (‐ r/Q ), and taking into account the zero‐point energy and interactions of the four nearest neighbours. The evaluation of the parameters A , B , and Q requires a knowledge of the vibration spectrum of the crystal which is itself a function of these constants. A method of iteration is therefore employed to evaluate the potential parameters, after estimating the frequency‐dependent terms using the Debye theory of specific heats. The static lattice energy is obtained by a method of successive approximations. The specific heats and (θ, T ) curves show a fair agreement with the experimental results.