Rep:Mod:JK21054

Part 5: Calculating Heat Capacities using Statistical Physics

Task 1

Figure 1: $C_V/V$ as a function of $T$.

This trend is not expected. Heat capacity normally increases with temperature because the degrees of freedom increase. The simulated trend can be explained by the band gap in the crystal getting smaller as temperature increases. Therefore for a given temperature increase, the amount of energy required to promote to the next translational energy level is smaller, hence heat capacity is smaller.

Here is an input file for the NVT ensemble at p=0.2 and T=2.0:

The heat capacity is larger for a larger density. This is because

File:JK2105Nvt0.2,2.0modified.txt