Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code

摘要: This report provides an overview of the Parallel Grand Canonical Monte Carlo (ParaGrandMC) simulation code. is a highly scalable parallel FORTRAN code for simulating thermodynamic evolution metal alloy systems at atomic level, and predicting state, phase diagram, chemical composition mechanical properties. The designed to simulate multi-component systems, predict solid-state transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects interfaces, surface absorption, etc., which can aid design novel metallic alloys. While software mainly tailored modeling alloys, it also be used other types some degree liquid or gaseous including multiphase forming solid-liquid-gas interfaces.