Thermodynamic properties of Ag2OB2O3 glasses by a modified scale-transformed energy space sampling Monte Carlo method

✍ Scribed by Hideaki Nakamura; Masaru Aniya

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 228 KB
• Volume: 27
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20355

✦ Synopsis

Abstract

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. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 471–477, 2006