- Propose stable lattice structures for multicomponent alloys based on their composition
- Calculate material properties for the alloys based in quantum mechanical methods in CASTEP, such as
- Mechanical and elastic properties
- Elastic coefficients
- Elastic moduli
- Thermal properties
- Thermal conductivity
- Thermal expansion
- Heat capacity
- Electrical properties
- Magnetic moment
- Mechanical and elastic properties
- Assess the molecular interactions between alloy surfaces and coatings
The workflows in the ATAT toolkit have been implemented in a set of Pipeline Pilot protocols to predict alloy stability and material properties:
- Construct cluster expansions for multicomponent alloys
- Calculate properties using the cluster expansions to screen a large variety of alloy configurations
- Predict energetic favorability of disordered alloy formation based on composition
- Determine thermal conductivity and thermal expansion, which may be used to understand the material behavior during selective laser melting and subsequent cooling process to assess material usability for additive manufacturing
- Fit CALPHAD databases and produce:
- Phase diagrams
- Solidification using phase field simulations
- Calculate properties needed by SIMULIA and other Dassault Systèmes tools to run simulations such as homogenization of Representative Volume Element (RVE) models