Integrated Computational Materials Engineering

National Laboratory: 
Argonne National Laboratory
Computational Tools Class: 
Data Tools
Process-Structure
Description: 

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.

Capability Bounds: 

Limited to the currently available 180,000 compounds.

Unique Aspects: 

Commercial codes are linked with Argonne National Laboratory’s in-house codes and data.

Availability: 

Calculations can be performed at ANL or in Quest, a high-performance computing cluster at Northwestern University.

Single Point of Contact: 

Name: Dr. John Hryn
Email: jhryn@anl.gov
Phone: 630-252-5894

Supporting Document(s):