Enthalpy calculations of crystal and defects

malramsay64 / Defects

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Enthalpy calculations of crystal and defects #4

Open malramsay64 opened 5 years ago

malramsay64 commented 5 years ago

Run simulations of the crystal and the various defects calculating the enthalpy, i.e. the total energy of the system, H = E_kinetic + E_potential + Pressure * Volume

Ref malramsay64/Defects#3

malramsay64 commented 5 years ago

Initially I will start with the crystals and defects I have already worked out how to create. Once I have a workflow there I can move to reducing the parameter d -> the distance between the centers of the particles.