Inexpensive discrete atomistic model technique for studying excitations on infinite disordered media: The case of orientational glass ArN 2

Summary Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here, we introduce a technique for modeling these excitations in an infinite disordered medium with a reasonable computational cost. The technique relies on a discrete atomic model to simulate the low-energy behavior of an atomic lattice with molecular impurities. The interaction between different atoms is approximated using a spring-like interaction based on the Lennard-Jones potential, but the method can be easily adapted to other potentials. The technique allows to solve a statistically representative number of samples with low computational expense and uses a Monte Carlo approach to achieve a state corresponding to any given temperature. This technique has already been applied successfully to a problem with interest in condensed matter physics: the solid solution of N2 in Ar. Copyright © 2015 John Wiley & Sons, Ltd.