Thermodynamics and Related Kinetics of Staging in Intercalation Compounds
Thermodynamics and Related Kinetics of Staging in Intercalation Compounds
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DOI：
10.1021/acs.jpcc.9b05298
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发表时间：
2019-09-26
影响因子：
3.7
通讯作者：
Pochet, Pascal
中科院分区：
文献类型：
--
作者：
Chandesris, Marion;Caliste, Damien;Pochet, Pascal
分级现象发生在广泛的材料中。在这项工作中，我们调查的多层自由能模型，其中包括层内和层间相互作用的热力学性质。我们表明，一个连续的屏蔽层之间的排斥相互作用的影响是必要的预测阶段相的发生，没有非物理的非纯的。包括在一个相场制剂，这种高阶自由能模型允许模拟第一次之间的复杂分期动力学阶段3和阶段2，而不发生的非纯3/2相，包括岛迁移动力学的道马斯和赫罗尔德模型。
Staging phenomena occur in a wide range of materials. In this work, we investigate the thermodynamic properties of multilayer free-energy models, which includes both intralayer and interlayer interactions. We show that a continuous screening effect for the repulsive interaction between layers is necessary to predict the occurrence of staged phases, without the nonphysical nonpure ones. Included in a phase-field formulation, this high-order free-energy model allows to simulate for the first time the complex staging kinetics between stage 3 and stage 2, without the occurrence of the nonpure 3/2 phase, including island migration dynamics of the Daumas & Herold model.