Reverse Monte Carlo applications in disordered systems
Abstract
<p indent="0mm">Crystallography can only provide information about the average atomic structure of a crystal. However, the full scattering method combined with the Reverse Monte Carlo (RMC) simulation has a unique advantage of providing multiple information regarding a crystal, including the average atomic structure, atomic spacing, bond angles, orientation, and deformation of the structural polyhedron at the local scale. Recently, with the help of the third-generation synchrotron and spallation neutron sources, the RMC method has undergone rapid experimental and theoretical development. Additionally, owing to its high-quality data, the RMC method is widely used to study the local fluctuations and fine structure of disordered materials. This paper introduces the RMC method in a disordered system by describing its basic principles and analysis methods and illustrates a series of RMC model cases beneficial for us to understand the RMC method. Finally, the future development of the RMC method is discussed. Recently, China’s investment in research equipment for universities has grown exponentially, and we believe that the RMC method with the fourth generation of high-energy light sources will play an important role in the design and development of various novel materials.</p>
