Publication 22-CNA-006
An Optimized Species-Conserving Monte Carlo Method with Potential Applicability to High Entropy Alloys
Aziz Fall
Department of Mechanical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
afall@andrew.cmu.edu
Matthew Grasinger
Materials and Manufacturing Directorate, Air Force Research Laboratory
UES, Inc.
matthew.grasinger.ctr@afresearchlab.com
Kaushik Dayal
Center for Nonlinear Analysis
Department of Civil and Environmental Engineering
Department of Materials Science and Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
Kaushik.Dayal@cmu.edu
Abstract: We present a species-conserving Monte Carlo (MC) method, motivated by systems such as high-entropy alloys. Current fast local-structure MC methods do not conserve the net concentration of atomic species, or are inefficient for complex atomic systems. By coarse-graining the atomic lattice into clusters and developing a renormalized MC method that takes advantage of the local structure of the atoms, we are able to significantly reduce the number of iterations required for MC simulations to reach equilibrium. In addition, the structure of the method enables easy parallelizability for the future.
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