Spinels with the generic chemical formula AB₂O₄ have potential applications in nuclear energy and batteries. In both cases, their functionality is related to mass transport through the crystal. Here, using long‐time atomistic simulations, we examine the impact of the cation structure on interstitial transport in two spinel chemistries, inverse MgGa₂O₄ and double MgAlGaO₄. We emphasize two aspects of the transport properties: the unit mechanisms that are described by individual barriers, for which we introduce pole‐figure‐like plots, and the aggregate behavior of those unit mechanisms. Compared to previous work on normal spinels, we find that inversion significantly reduces the rate of interstitial transport in these structures and has an impact on the stability of defects as they move through the lattice. In particular, B cation interstitials are found to be kinetically stable only in the inverse MgGa₂O₄. These results provide new insight into relationship between structure, chemistry, and transport in spinels.

中文翻译：

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尖晶石的反转，化学复杂性和间隙传输

化学通式为AB ₂ O _4的尖晶石在核能和电池中具有潜在的应用。在这两种情况下，它们的功能都与通过晶体的质量传输有关。在这里，使用长时间的原子模拟，我们研究了阳离子结构对两种尖晶石化学物质（逆MgGa ₂ O ₄和双MgAlGaO _4）中间隙输运的影响。。我们强调了运输特性的两个方面：由单个障碍描述的单位机制（为此我们引入了极图形式的图）以及这些单位机制的总体行为。与以前在正常尖晶石上所做的工作相比，我们发现反转显着降低了这些结构中的间隙传输速率，并且对缺陷在穿过晶格移动时的稳定性产生了影响。特别地，发现B阳离子间隙仅在逆MgGa ₂ O _4中是动力学稳定的。这些结果为尖晶石的结构，化学和转运之间的关系提供了新的见解。