Paper ID: 2311.07174

The High-dimensional Phase Diagram and the Large CALPHAD Model

Zhengdi Liu, Xulong An, Wenwen Sun

When alloy systems comprise more than three elements, the visualization of the entire phase space becomes not only daunting but is also accompanied by a data surge. Addressing this complexity, we delve into the FeNiCrMn alloy system and introduce the Large CALPHAD Model (LCM). The LCM acts as a computational conduit, capturing the entire phase space. Subsequently, this enormous data is systematically structured using a high-dimensional phase diagram, aided by hash tables and Depth-first Search (DFS), rendering it both digestible and programmatically accessible. Remarkably, the LCM boasts a 97% classification accuracy and a mean square error of 4.80*10-5 in phase volume prediction. Our methodology successfully delineates 51 unique phase spaces in the FeNiCrMn system, exemplifying its efficacy with the design of all 439 eutectic alloys. This pioneering methodology signifies a monumental shift in alloy design techniques or even multi-variable problems.

Submitted: Nov 13, 2023