The Thermal Expansion of MgO

In this exercise the structure of MgO will be optimised with respect to the free energy at a number of temperatures. The free energy is computed within the quasi-harmonic approximation.

A free energy optimisation is performed as follows.

Load an MgO structure and bring up the Execute GULP panel.

Click on optimisation

Click on Optimisation opts and select Optimise Gibbs free energy.

Click on General opts and select Phonon DOS.

Select suitable shrinking factors for the k-space sampling based on your previous investigations.

Set the Temperature

Run GULP and examine the log file.

These calculations will take a little while to complete. GULP is computing the internal energy and phonons at a sequence of geometries as it seeks to minimise the free energy with respect to the structure.

Vary the temperature from 0K to 1000K in steps of 100K and compute the variation in the free energy and optimal lattice constant by optimising the structure at each temperature.


An opportunity to speculate ...

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