Rep:MoD:MgO YZ19114
Appearance
Abstract
Introduction
Results and Discussions
Introduction
Results and Discussions
Calculating the internal energy of an MgO crystal
Lattice Vibrations - Computing the Phonons
Calculating the Free Energy in the Harmonic Approximation
Table 2: Helmholtz free energy with different grid sizes | ||
---|---|---|
Grid size | Free Energy/ eV | ΔA/ meV compared with free energy of 32x32x32 grid |
1x1x1 | -40.930301 | -3.818 |
2x2x2 | -40.926609 | -0.126 |
3x3x3 | -40.926432 | 0.051 |
4x4x4 | -40.926450 | 0.033 |
6x6x6 | -40.926471 | 0.012 |
8x8x8 | -40.926478 | 0.005 |
12x12x12 | -40.926481 | 0.002 |
16x16x16 | -40.926482 | 0.001 |
20x20x20 | -40.926483 | 0 |
32x32x32 | -40.926483 | 0 |
The Thermal Expansion of MgO
Molecular Dynamics