Parallel Grand Canonical Monte Carlo Simulation Code (ParaGrandMC) v.3.0

About this technology

Overview

This is version 3.0 of the previously reported Parallel Grand Canonical Monte Carlo simulation code - ParaGrandMC V.2.0 (LAR-19893-1). ParaGrandMC is a highly parallelized code in FORTRAN for simulating the thermodynamic evolution of metal alloy systems at atomic level, and predicting their thermodynamic state, phase diagram, chemical composition and mechanical properties. The approach taken is based on evolving an initially given atomic system (defined through a list of atomic coordinates of all participating atoms) using Monte Carlo and Molecular Dynamics algorithms. Atomic configurations, in terms of coordinates of all atoms, are stored periodically for a post-processing analysis, such as phase identification, lattice parameter estimates, free energy integration, etc. The numerical implementation is highly parallelized allowing simulations of multi-million atom systems. The new version 3.0 has several additional capabilities such as: (i) constant enthalpy ensemble for simulating phase equilibrium states to find phase transition temperatures; (ii) nudged elastic band method to evaluate activation energies in thermally activated processes; (iii) energy minimization to find minimum energy states; (iv) multicell Monte Carlo for simulating several systems in equilibrium with each other for finding phase coexistent regions in the phase diagram of a multicomponent system.