1-1. Individual phases as materials genome and beyond

Zi-Kui Liu

Department of Materials Science and Engineering,
The Pennsylvania State University, University Park, PA 16802, USA

Abstract: Thermodynamics and its modeling based on the CALPHAD method integrated with first-principles calculations have established itself as the foundation of computational materials science and engineering. It is based on individual phases in the space of external and some internal variables, covering stable/metastable/unstable regions and extended beyond thermodynamic properties. To further enhance the predictive power of the CALPHAD method, particularly the critical phenomena and emergent behaviors, it is articulated that the CALPHAD modeling needs to be extended to the properties of individual configurations with respect to internal variables of a phase so the properties of the phase can be predicted through statistical mixing of its individual configurations. Additionally, the connection between change of configurations to the change of information will be discussed, which provides a framework to study complex, dissipative systems. With new tools being developed, it is hope that a sustainable data ecosystem can be established.