Calcium aluminotitanate (CaO–Al₂O₃–TiO₂) ternary oxides are of fundamental interest in Materials as well as Earth and environmental science, and a key system for several industrial applications. As their properties at the atomic scale are scarcely known, interionic interactions for the melts are built from a bottom up strategy consisting in fitting first only Al₂O₃, CaO and TiO₂ single oxide compounds separately with a unified description of the oxygen charge and O–O interaction term. For this purpose, a mean-square difference minimization of the partial pair-correlation functions with respect to the ab initio reference was performed. The potentials for the ternary oxide are finally built straightforwardly by adding purely Coulomb terms for dissimilar cation–cation interactions without further fit. This general and unified approach is transferable and successfully describes the structural and diffusion properties of the three single oxides as well as the ternary melts simultaneously. A possible underlying structural mechanism at the origin of the diffusion evolution with TiO₂ content is proposed based on the formation of Ti induced triply bonded oxygen.

铝钛酸钙（CaO-Al ₂ O ₃ -TiO ₂）三元氧化物在材料以及地球和环境科学中具有重要意义，并且是多个工业应用的关键系统。由于它们在原子尺度上的性质几乎不为人所知，熔体的离子间相互作用是从自下而上的策略建立的，该策略包括首先分别拟合 Al ₂ O ₃、CaO 和 TiO ₂单一氧化物化合物，并统一描述氧电荷和O-O 交互项。为此，相对于ab initio的部分对相关函数的均方差最小化进行了参考。三元氧化物的电位最终通过为不同的阳离子-阳离子相互作用添加纯库仑项而直接建立，无需进一步拟合。这种通用且统一的方法是可转移的，并且成功地描述了三种单一氧化物以及三元熔体的结构和扩散特性。基于 Ti 诱导的三键氧的形成，提出了与 TiO ₂含量有关的扩散演化起源的可能潜在结构机制。