Reverse Monte Carlo Modeling of Non-crystalline and Crystalline Materials

The structures of glassy, liquid, and amorphous materials are still poorly understood owing to insufficient experimental data. With the advent of advanced synchrotron X-ray and spallation neutron sources, diffraction techniques have provided direct information on pairwise correlations of atoms as described in Chap. 4 , but information on interatomic correlations beyond the nearest-neighbor ones cannot be generally understood only from experimental data. To overcome this situation, one must rely on computational methods of structural modeling using a large set of atomic coordinates that can reproduce experimental diffraction data within a margin of error. One method of achieving this is Reverse Monte Carlo (RMC) modeling using experimental data, which was first developed by McGreevy and Pusztai in 1988. In this chapter, we introduce the basis of RMC and review some studies on both non-crystalline and crystalline materials.