CALPHAD: Building a Navigation System for Materials Design and Discovery (Jones Seminar)

"CALPHAD: Building a Navigation System for Materials Design and Discovery."
Jones Seminars on Science, Technology, and Society.
Wei Xiong, Assistant Professor, Pittsburgh University.
9/27/2019

CALPHAD (Calculation of Phase Diagrams) has been widely used in the alloy research providing thermodynamic and kinetic information as the basis of the integrated computational materials design. Thanks to the versatile application in alloy innovations and deployment, CALPHAD has been developed far beyond its initial functionality for phase diagram calculations. It can be applied by combining with other physical models to enhance the predictability on the process-structure-property relationships. In this talk, we will first get familiar with the phase diagrams and CALPHAD. The on-going efforts of establishing an integrated computational materials design framework will be introduced to demonstrate the CALPHAD-based alloy design and materials discovery. The case study on the CALPHAD modeling of the Fe-Ni alloys illustrates the importance of magnetic ordering energy in the metastable phase prediction in steels. The work on additive manufacturing emphasizes the essential integration of CALPHAD modeling with other tools of mechanical engineering for a successful design. Importantly, the CALPHAD method is not limited to the application of metals and alloys. Thermodynamic modeling of martensitic phase behavior in bacterial flagella indicates the possible extension from the Materials Genome to biology through the CALPHAD methodology. Under the interdisciplinary collaboration, the CALPHAD-based methods are ready to integrate and serve as a navigation system for accelerated materials discovery and design.