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Learn advanced computational techniques for calculating phase boundaries in materials science through non-equilibrium free-energy methods implemented in LAMMPS molecular dynamics software. Explore the theoretical foundations of non-equilibrium thermodynamics and discover how to apply these principles to determine phase transitions in high-pressure mineral systems. Master the practical implementation of free-energy calculations using LAMMPS, including setting up simulations, selecting appropriate ensembles, and analyzing results to accurately predict phase boundaries. Gain insights into the computational challenges and solutions for studying mineral phase transitions under extreme conditions, with applications to geophysical systems and high-pressure materials research. Understand the advantages of non-equilibrium approaches over traditional equilibrium methods for phase boundary determination and develop skills in interpreting computational results for real-world geological and materials science applications.
