The Au-In binary system has been reviewed and the thermodynamic description was re-assessed using the CALPHAD method with aid of first-principles calculations based on density functional theory (DFT). The predicted enthalpy of formation of all stable and hypothesized intermetallics in the Au-In binary system were used to support the optimization. Compared with the previous assessment of this system, a part of thermodynamic models of the intermediate phases were renewed by considering their atomic positions in the lattice, e.g. the model of Au\(_3\)In\(_2\) (\(\Psi\)) phase was revised as (Au)\(_{0.2}\)(Au, In)\(_{0.6}\)(In)\(_{0.2}\), Au\(_9\)In\(_4\) (\(\gamma\)) phase was considered as an intermetallic, modeling as (Au)\(_{0.6923}\)(In)\(_{0.3077}\), and Au\(_{10}\)In\(_3\) (\(\beta '\)) phase was corrected numerically as (Au)\(_{0.769}\)(In)\(_{0.231}\). The calculated phase diagram agrees well the experimental phase equilibrium data in the literature and the resulting thermodynamic properties are more reasonable. By the coupling of the phase diagram data and experimental together with predicted thermodynamic data, a set of thermodynamic parameters describing all phases in the Au-In system was obtained.

已经审查了 Au-In 二元系统，并在基于密度泛函理论 (DFT) 的第一性原理计算的帮助下，使用 CALPHAD 方法重新评估了热力学描述。Au-In 二元体系中所有稳定和假设的金属间化合物的预测生成焓用于支持优化。与之前对该系统的评估相比，部分中间相的热力学模型通过考虑它们在晶格中的原子位置进行了更新，例如 Au \(_3\) In \(_2\) ( \(\Psi \) ) 相修正为 (Au) \(_{0.2}\) (Au, In) \(_{0.6}\) (In) \(_{0.2}\) , Au \(_9\) In\(_4\) ( \(\gamma\) ) 相被认为是一种金属间化合物，建模为 (Au) \(_{0.6923}\) (In) \(_{0.3077}\)和 Au \(_ {10}\)在\(_3\) ( \(\beta '\) ) 相被数值修正为 (Au) \(_{0.769}\) (In) \(_{0.231}\)。计算出的相图与文献中的实验相平衡数据吻合得很好，得到的热力学性质更合理。通过将相图数据和实验数据与预测的热力学数据相结合，获得了一组描述 Au-In 系统中所有相的热力学参数。