| Abstract Scope |
Multi-principal elements alloys (MPEAs) open a vast space for alloy design. Simultaneously, one fundamental challenge is that we rely on limited phenomenological rules, e.g., valence electron concentration to predict the formed phase. The existing theory is plausible, but many times not precise enough to capture the universal phase selection rule. Additionally, the data available from experiments or different simulations are still limited, which further inhibit the extension of phase stability rules. Here in this work, we will present a complete DFT dataset revealing the stability of equal-molar MPEAs up to four metals. DFT calculations are applied in all three phases (BCC, FCC, HCP) with all possible equal-molar compositions (378 binary, 3276 ternary and 20750 quaternary) made from 28 metals. Based on such dataset, we also develop a new phenomenological model that is more effective than VEC for predicting phase selection. |