Predicting the Phase Stability of Multicomponent High-Entropy Compounds

Publication Date

9-8-2020

Document Type

Article

Publication Title

Chemistry of Materials

Volume

32

Issue

17

DOI

10.1021/acs.chemmater.0c02702

First Page

7507

Last Page

7515

Abstract

A generic method to estimate the relative feasibility of formation of high-entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multicomponent, AO, oxides were evaluated. These were constructed from five cation combinations chosen from A = {Ca, Co, Cu, Fe, Mg, Mn, Ni, Zn}. Candidates for multicomponent oxides are predicted from descriptors related to the enthalpy and configurational entropy obtained from the mixing enthalpies of two-component oxides. The utility of this approach is evaluated by comparing the predicted combinations with the experimentally realized entropy-stabilized oxide, (MgCoCuNiZn)O. In the second step, Monte Carlo simulations are utilized to investigate the phase composition and local ionic segregation as a function of temperature. This approach allows for the evaluation of potential secondary phases, thereby making realistic predictions of novel multicomponent compounds that can be synthesized.

Funding Number

DE-AC02-05CH11231

Funding Sponsor

U.S. Department of Energy

Department

Chemical and Materials Engineering

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