Integrated Computational Materials Engineering (ICME) codes are available to model phase formation in multicomponent alloys (Precipicalc), as well as phase-field codes for multicomponent phase separation and solidification of alloys. The thermodynamic databases required by these codes exist, and the method allowing these databases to be used in a computationally efficient fashion has been developed. Density functional codes, such as Vienna Ab initio Simulation Package (VASP), are routinely used to search for new intermetallic compounds and provide data for CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) databases. The database contains properties of more than 180,000 compounds that have been computed using density functional theory.
Limited to the currently available 180,000 compounds.
Commercial codes are linked with Argonne National Laboratory’s in-house codes and data.
Calculations can be performed at ANL or in Quest, a high-performance computing cluster at Northwestern University.
Name: Dr. John Hryn