The demand on new and highly efficient energy conversion systems and many other advanced applications have suggested perovskites to be important future candidate materials. Though a lot of work has been done to understand and model their structure and properties, further investigation is still needed. Consequently, the development and enhancement of computational methods including molecular dynamics and quantum chemical calculations is one of the main issues regarding the understanding and optimization of perovskites. In this work, Coulomb Buckingham interatomic potential function is investigated to analyse the structure of Calcium Titanate CaTiO₃ through the application of Molecular Dynamics via LAMMPS open source code. The results are compared with the results of other potential functions representations, namely Vashishta-Rahman (VR) and Lennard-Jones (LJ) potentials. The understanding of the effect of potential representation on structural properties would lead to deduction of mechanical and thermal properties and to building a platform for adapting the different types of oxide perovskites, or even nonorganic halide perovskites, to enhance their technological aspects. The VR interaction potential was previously proven to be the most effective for describing the phase changes of perovskites and to match the experimental observations. It was also proven in previous studies that the radial distribution function (RDF) undergoes essential changes when replacing LJ with VR. According to the findings of this study, Buckingham potential is shown to produce much closer results to VR than LJ of the radial distribution function.

对新型高效能量转换系统和许多其他先进应用的需求表明钙钛矿是未来重要的候选材料。尽管已经做了很多工作来理解和模拟它们的结构和特性，但仍需要进一步研究。因此，包括分子动力学和量子化学计算在内的计算方法的发展和增强是理解和优化钙钛矿的主要问题之一。在这项工作中，研究了库仑白金汉原子间势函数来分析钛酸钙CaTiO ₃的结构通过 LAMMPS 开源代码应用分子动力学。将结果与其他势函数表示的结果进行比较，即 Vashishta-Rahman (VR) 和 Lennard-Jones (LJ) 势。了解潜在表征对结构特性的影响将导致机械和热特性的推论，并建立一个平台，以适应不同类型的氧化物钙钛矿，甚至非有机卤化物钙钛矿，以增强其技术方面。VR 相互作用势先前被证明是描述钙钛矿相变和匹配实验观察最有效的方法。先前的研究还证明，当用 VR 代替 LJ 时，径向分布函数 (RDF) 发生了本质变化。