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Thermodynamic properties of Ag2O--B2O3 glasses by a modified scale-transformed energy space sampling Monte Carlo method.

Nakamura H, Aniya M

Department of Life, Environment and Materials Science, Fukuoka Institute of Technology, 3-30-1 Wajirohigashi, Fukuoka, Japan. h-naka@fit.ac.jp

The density of states of Ag(2)O--B(2)O(3) glasses has been calculated by using a modified scale-transformed energy space sampling algorithm. This algorithm combines the scale-transformed energy space sampling algorithm and the Wang-Landau method. It is shown how the two algorithms can be combined to improve the efficiency of calculation. The thermodynamic properties, in particular the specific heat C(V), of the above-mentioned glass system is studied. At temperatures above 80 K, the value of specific heat C(v) is close to 22 J/mol/K. At low temperatures, the deviations of C(v) from a T(3) behavior are discernible, that is, C(v)/T(3) exhibits a hump at T = 7 K, which is in good agreement with the reported experimental behavior.

Published 7 February 2006 in J Comput Chem, 27(4): 471-7.
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