Grain Boundary Energy Calculation

Goal

To compute the specific grain boundary energy ($\gamma_{GB}$, J/m²) for a series of coincidence site lattice (CSL) grain boundaries using Machine Learning Interatomic Potentials. This enables:

• Identification of low-energy special grain boundaries (Σ3, Σ5, Σ7, ...)
• Anisotropy analysis of GB energy as a function of misorientation angle
• Input data for polycrystalline simulations (phase-field, kinetic Monte Carlo)

The grain boundary energy is defined as:

$$\gamma_{GB} = \frac{E_{GB} - N \cdot E_{bulk}}{2 A}$$

where $E_{GB}$ is the total energy of the GB supercell, $N$ is the number of atoms, $E_{bulk}$ is the DFT/MLIP energy per atom of the relaxed bulk, and $A$ is the interfacial area (one GB, periodic cell contains two identical GBs hence the factor of 2).

Instructions

1. Select Foundation Potential