Phase stability and distortion in high-entropy oxides
Phase stability and distortion in high-entropy oxides
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DOI：
10.1016/j.actamat.2017.12.037
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发表时间：
2018-03-01
期刊：
影响因子：
9.4
通讯作者：
Freeman, Colin L.
中科院分区：
文献类型：
--
作者：
Anand, G.;Wynn, Alex P.;Freeman, Colin L.
本研究揭示了组态熵如何稳定岩盐型单相多组分固溶体氧化物。经典的模拟已被广泛使用的随机和遗传算法的采样策略，这样的氧化物的配置景观采样。计算了各种氧化物混合物的热力学性质，包括焓和自由能，以显示氧化物的化学特性对相稳定性的影响。此外，所有的阳离子-阳离子和阳离子-阴离子对之间的距离分析已经进行，以量化在晶格中的失真。列举了这类体系中阳离子的多重数与相应的焓和构型熵之间的关系，并分析了它与突现畸变的关系。(C)2017 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
The present investigation demonstrates how configurational entropy stabilises rock-salt type single phase multi-component solid solution oxides. Classical simulations have been used to extensively sample the configurational landscape of such oxides using both random and genetic algorithm sampling strategies. The thermodynamic properties including the enthalpy and free energy of various oxide mixes have been calculated to show the influence of the chemical identity of the oxides on the phase stability. Additionally, a distance analysis between all the cation-cation and cation-anion pairs has been carried out in order to quantify the distortion in the lattice. The correlation between the multiplicity of cations in such systems with consequent enthalpy and configurational entropy has been enumerated and its relation with emergent distortion has been analysed. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.