Abstract 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.

中文翻译：

---

高熵氧化物的相稳定性和畸变

摘要 本研究展示了构型熵如何稳定岩盐型单相多组分固溶体氧化物。经典模拟已被用于使用随机和遗传算法采样策略对此类氧化物的构型景观进行广泛采样。已经计算了包括各种氧化物混合物的焓和自由能在内的热力学性质，以显示氧化物的化学特性对相稳定性的影响。此外，还进行了所有阳离子 - 阳离子和阳离子 - 阴离子对之间的距离分析，以量化晶格中的畸变。