(V) INVITED: CALPHAD for Materials Design Enhanced by High Throughput Computations

Tuesday, September 14, 2021: 9:20 AM
222 (America's Center)
Prof. Zi-Kui Liu , The Pennsylvania State University, University Park, PA
The CALPHAD (CALculation of PHAse Diagram) method based on modeling the properties of individual phases as the building blocks of materials is foundational for Integrated Computational Materials Engineering (ICME) and Materials Genome Initiatives (MGI) and enables computational materials design. In last two decades or so, the CALPHAD modeling has benefited significantly from the thermochemical data predicted from first-principles calculations, which not only supplement the lack of experimental data, but also provide data that cannot be directly measured experimentally such as energetics in individual sublattices of a phase with multiple sublattices (J. Phase Equilib. Diffus., 2009;30:517). More recently, machine learning methodologies have further enhanced the prediction capability. The ESPEI code takes advantage of this set of data and provides a fast approach to evaluate properties of individual phases (MRS Commun. 2019;9:618). Even though the CALPHAD method can model both stable and unstable equilibria such as spinodal in multi-component systems, there are some remaining challenges that will be discussed in the presentation along with potential future directions to further develop the CALPHAD method (J. Phase Equilib. Diffus., 2019;40:508).