Title
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
Recommended Citation
Krishna Chaitanya Pitike, Santosh KC, Markus Eisenbach, Craig A. Bridges, and Valentino R. Cooper. "Predicting the Phase Stability of Multicomponent High-Entropy Compounds" Chemistry of Materials (2020): 7507-7515. https://doi.org/10.1021/acs.chemmater.0c02702
