Zi-Kui Liu1*, Mingqing Liao2, William-Yi Wang3, Yi Wang1, Shun-Li Shang1

1The Pennsylvania State University, University Park, 16802, USA

2Jiangsu University of Science and Technology, Zhenjiang, 212003, China

3Northwestern Polytechnical University, Xi'an, 710072, China

EXTENDED ABSTRACT: Individual phases are regarded as materials genome in traditional ICME and MGI. However, when microstates occur in the phase, the competition among microstates under external condition affects the performance of the materials, and then the microstate becomes the materials genome. Hence, it's an urgent issue in MGI to predict materials properties using the microstates. Recently, the Zentropy theory we proposed bridges the materials and microstates by stacking the entropy over multiscale. We successfully applied zentropy theoryin multile areas by first-principles only. (1) Thermal expansioncontraction mechanism; (2) Critical phenomena; (3) The ferroelectric-paraelectric transition in PbTiO3 and its Tc;(4) The ferromagnetic- paramagnetic transition and its Tc by quantifying the disorder. In addition, zentropy theory eliminated the empirical parameters in multiple fields and accelerate the high-throughput calculations and design of new materials.

Keywords: zentropy theory; entropy regulation; mictrostates;material genome; first principles