Numerous parametrizations of pair potentials have been developed to investigate various properties of pure and doped ceria in recent decades. In this paper, we assess frequently applied sets of pair potentials for pure and gadolinia doped ceria with respect to the prediction of the bulk properties lattice parameter, bulk modulus, and thermal expansion coefficient as well as defect properties including defect formation energies, defect interactions and anion migration energy. We furthermore apply molecular dynamics simulations to obtain the thermal and ionic conductivity of the material using the Green-Kubo and electric field methods, respectively. We found that none of the applied potentials is able to reproduce all of the monitored properties correctly. Nonetheless, we provide a recommendation of suitable potential sets for different applications.

近几十年来，已经开发出许多对电位的参数化方法，以研究纯和掺杂的二氧化铈的各种特性。在本文中，我们就预测纯性质和氧化g掺杂的二氧化铈的成对电势组进行了评估，以预测其整体性质，晶格参数，整体模量和热膨胀系数以及包括缺陷形成能，缺陷相互作用和缺陷在内的缺陷性质。阴离子迁移能。我们进一步应用分子动力学模拟分别使用Green-Kubo和电场方法获得材料的热导率和离子电导率。我们发现，所有施加的电位都不能正确地复制所有受监视的属性。尽管如此，我们还是为不同的应用提供了合适的电位集建议。