Computational materials science involves computational tools for solving materials interconnected problems. There are Different mathematical models for investigating problems at multiple length and time scales which helps to understanding evolution of material structures and how these structures effectively control material properties. At electronic level, Density Functional Theory (DFT) is a trendy computational tool while Molecular Dynamics (MD) and Monte Carlo (MC) methods are considered as preferred tools for atomistic simulations. Phase-field Method (PFM) is regularly used for materials problems at micron and mesoscale (between micro and nano) regimes.
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