ESPEI: Extensible,
Self-optimizing Phase Equilibrium Infrastructure
One
of the tools used to provide MATERIALS GENOME® engineering
services is ESPEI. ESPEI is
developed to store and use thermodynamic knowledge in materials design,
supported by the United States Automotive Materials Partnership (USAMP) of
Department of Energy. It integrates
databases (crystallographic, phase equilibrium, thermochemical, and modeled
Gibbs energy data, etc) and database development (automation of thermodynamic
modeling) with GUI (graphical user interface) based on SQL (structured query
language). The data infrastructure
for storing input data used for thermodynamic modeling and output data for
thermodynamic analyses is established.
The infrastructure of experimental data storage as well as the
automation of database development is unique for ESPEI.
ESPEI
will be developed to include more materials properties and become the core tool
used to provide MATERIALS GENOME® engineering services.
Figure 1: Schematic structure of ESPEI
Figure 2: Automation of the Al-Mg binary system