Phase diagrams obtained from first-principles have the potential to reduce time and expense by guiding experimental investigations for materials design applications. However, simply substituting all experimental data with calculated single phase quantities alone has generally shown limited success in the standard CALPHAD modelling of binary or multicomponent systems. In this work, the solid aluminium-nickel system is described using Bragg-Williams-Gorsky approximations in combination with order-disorder partitioning models, where all parameters are obtained directly from first-principles calculation without optimisation considering any phase diagram data. The resulting phase diagram reproduces all major features of the experimentally known phase diagram at a practical application level. This work demonstrates that by careful consideration of the Gibbs energy models and the accuracy of the first-principles calculation, it is possible to obtain a first-principles CALPHAD-type thermodynamic description without conventional optimisation based on experimental data.

从第一原理获得的相图有潜力通过指导材料设计应用的实验研究来减少时间和费用。但是，仅用计算出的单相量代替所有实验数据通常在二元或多组分系统的标准CALPHAD模型中显示出有限的成功。在这项工作中，使用Bragg-Williams-Gorsky近似与有序-无序分配模型相结合来描述固态铝-镍系统，其中所有参数直接从第一性原理计算中获得，而无需考虑任何相图数据而进行优化。最终的相图在实际应用水平上再现了实验已知相图的所有主要特征。