Inexpensive discrete atomistic model technique for studying excitations on infinite disordered media: The case of orientational glass ArN2

VF Gonzalez-Albuixech and A Gaita-Arino, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 103, 535-546 (2015).

DOI: 10.1002/nme.4917

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 N-2 in Ar. Copyright (c) 2015 John Wiley & Sons, Ltd.

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