ANALYSIS OF METROPOLIS MONTE CARLO STUDIES OF A MODEL ICE Ih

Abstract

Simulations performed upon a model Ice Ih lattice for input Kelvin temperatures of 20, 100, 200, and 260K are analysed statistically in the context of relevant experimental results. The results of x-ray diffraction $experiments^{1}, ^{2}$ coincide with derived simulation results within the limits of statistical uncertainties both in experiment and in simulation. Parallel simulations of elastic neutron diffraction are also performed and they are discussed in the context of elastic neutron diffraction data. For both the x-ray and neutron diffraction $results^{3}, ^{4},$ we focus on the virtual lack of temperature dependence between 100K and 200K in the simulations.