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The selfhyphen;consistent cell theory applied to a nonuniform system: The surface of a harmonic crystal

机译:The selfhyphen;consistent cell theory applied to a nonuniform system: The surface of a harmonic crystal

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The selfhyphen;consistent cell theory is applied to a harmonic crystal with a free surface. The integral equation for the effective potential exerted by a given cell on a neighboring molecule is solved analytically. This results in a system of equations for the coefficients of the effective interaction potential. The surface free energy of a xenon crystal is calculated by this method in the quasiharmonic approximation. The results are in fair agreement with the exact values obtained by lattice dynamics calculations.

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