Atomistic simulation of Cu in ASE with the EMT potential, including equilibrium lattice-parameter determination across SC/BCC/FCC structures, extraction of FCC elastic constants from energy–strain relations, and assessment of the strain range over which linear elasticity remains valid using NVT Langevin MD benchmarks.

Numerical implementation of the Phase-Field method using the finite volume approach in Python (FiPy). Includes 1D Allen–Cahn simulations to simulate solidification as a non-conserved order parameter evolution and 1D/2D Cahn–Hilliard simulations for conserved concentration dynamics in the spinodal decomposition of Ni–Al binary system.

Molecular dynamics simulations using LAMMPS and OVITO (Beginner)