Monte Carlo calculations for the ice-rules model with and without Bjerrum defects

Abstract

Long Monte Carlo calculations for ices Ic and Ih using the Bernal-Fowler-Pauling ice-rules model have been made. The results obtained are in close agreement with those from a graphical expansion. In particular it is found that ginfinity is isotropic and its trace is close to 3.0 for both ices. Other calculations have been made with the inclusion of Bjerrum defects and the results are in excellent agreement with the graphical expansion over the entire range of the expansion parameter, -1<or= lambda <or=1. The calculations demonstrating that ginfinity is continuous in the limit lambda to 1 while the Kirkwood g-factor, gK, is not.