A Change in the Debye Temperature of a Single-Component Substance upon Amorphization
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A method for calculating the Debye temperature of a single-component substance in the amorphous state is proposed based on a nonlinear dependence of first coordination number kn of the given structure on its packing factor kp as established previously. Proceeding from previously defined parameters of the Mie–Lennard-Jones potential, the Debye temperatures have been calculated for some pure crystalline and amorphous metals, diamond, silicon, and germanium, which are in good agreement with estimations reported by other researchers. It is shown that a minimum specific Helmholtz free energy is attained at kp = 0.45556, which means that this packing corresponds to a thermodynamically stable amorphous structure.
Keywords:amorphization Debye temperature metals silicon germanium.
I am grateful to E.N. Akhmedov, S.P. Kramynin, N.Sh. Gazanova, and Z.M. Surkhaeva for their help in work and fruitful discussions.
This study was supported by the Russian Foundation for Basic Research (project no. 18-29-11013_mk) and the Presidium of the Russian Academy of Sciences (project no. I.13).
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