Materials Modelling (DFT & MD)
The following work uses Density Functional Theory (CASTEP) and Molecular Dynamics (LAMMPS) to study the stability and bandstructures of Al, Si, Ti, AlSi and AlTi and the melting point, internal energy and radial distribution functions of Al and Cu.
CASTEP-Calculations/EV Curves and Density of States.ipynb at main · itszrong/CASTEP-Calculations
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