Title
Predicting the Phase Stability of Multicomponent High-Entropy Compounds
Publication Date
9-8-2020
Document Type
Article
Department
Chemical and Materials Engineering
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
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