materials-properties

Surface energy and adsorption energies are computed using ASE with DFT by creating slab models, relaxing atomic structures, and calculating energy differences between adsorbate-surface systems and isolated references. This Skill provides standardized workflows and convergence criteria for publication-ready results.

Structure relaxation in ASE involves setting up the bulk geometry, running DFT geometry optimization to minimize forces, and fitting an equation of state to calculate equilibrium lattice constants. This Skill guides convergence settings and best practices for reproducible calculations.

Yes. Phonopy computes phonon dispersions and density of states from force constants, while the elastic package calculates elastic tensors and moduli. This Skill integrates both tools into complete workflows for thermal and mechanical property prediction.

Defect formation energies are computed by comparing supercell energies with and without defects; diffusion barriers use nudged elastic band methods. This Skill provides convergence guidance and practical techniques for metals, alloys, and compounds.

Yes. This Skill covers elastic constants, surface energies, adsorption, and defect calculations across metals, alloys, and compounds. Advanced workflows include cluster expansions and CALPHAD integration for thermodynamic modeling of multi-phase systems.

Electronic structure calculations include band structure and density of states via DFT. Magnetic properties such as magnetization are computed directly from DFT output. This Skill provides workflows to extract and analyze these properties reproducibly.