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

J Comput Chem. 2006 Mar;27(4):471-7. doi: 10.1002/jcc.20355.

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.

MeSH terms

  • Algorithms
  • Boron Compounds / chemistry*
  • Computer Simulation
  • Glass / chemistry*
  • Hot Temperature
  • Monte Carlo Method*
  • Oxides / chemistry*
  • Polymers
  • Silver Compounds / chemistry*
  • Temperature
  • Thermodynamics*

Substances

  • Boron Compounds
  • Oxides
  • Polymers
  • Silver Compounds
  • boron oxide
  • disilver oxide