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Composition design, thermodynamic calculation and synthesis of rocksalt structure Mg–Co–Ni–Cu–Zn–O HEOs based on cluster-plus-glue-atom model.

Authors :
Wang, Jianjian
Yu, Yue
Li, Zhiqiang
Wang, Hualin
Liu, Shimin
Yao, Tingting
Jiang, Weiwei
Wang, Nan
Liu, Chaoqian
Ding, Wanyu
Zhang, Zhihua
Dong, Chuang
Source :
Ceramics International. May2024:Part A, Vol. 50 Issue 9, p15240-15244. 5p.
Publication Year :
2024

Abstract

Multi-component high entropy oxides (HEOs) have attracted enormous attention due to their unique structures and potential applications. The conventional selection strategy to obtain HEOs is to search for equimolar cationic systems to maximize configurational entropy and avoid phase separation. We previously explored non-equimolar cationic rocksalt structure Mg–Co–Ni–Cu–Zn–O HEOs using cluster-plus-glue-atom model. In this paper, the mixing entropy, enthalpy and Gibbs free energy of constructed superclusters were numerically calculated and compared with the correlated crystal structure based on recent studies. It indicated the Gibbs free energy rather than mixing entropy agrees well with the phase stability of HEOs. Mg 28 Co 17 Ni 19 Cu 16 Zn 16 O 96 shows the optimal phase stability which is related to the lowest Gibbs free energy, reflecting a regular octahedral environment preferred by the cation composition in the system. Enthalpy and entropy are among important design criteria in determining the phase stability of HEOs but the function of enthalpy is obviously higher than that of entropy. This study provides a comprehensive way to access HEOs which is undoubtedly very important for the development of other non-equimolar cationic high entropy materials such as carbides, silicides, borides or nitrides. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
02728842
Volume :
50
Issue :
9
Database :
Academic Search Index
Journal :
Ceramics International
Publication Type :
Academic Journal
Accession number :
176197461
Full Text :
https://doi.org/10.1016/j.ceramint.2024.01.443