We use an analytical model to propose candidate compositionally complex alloys of the Mo-Nb-Ta-W family with optimal yield stress. We then introduce a computationally tractable method based on first-principles calculations to model phase equilibria in complex alloys at arbitrary concentrations. We utilize this method to predict the phase diagram at the optimized compositions and observe a tendency towards ordering for some of the proposed alloys. By combining yield stress data and thermodynamic equilibria, we suggest two alloy compositions with optimal mechanical properties and a strong solid solution forming ability for further experimental validation.

中文翻译：

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具有最佳机械性能的耐火成分复杂合金的设计

我们使用分析模型来提出具有最佳屈服应力的 Mo-Nb-Ta-W 族候选成分复杂合金。然后，我们引入了一种基于第一性原理计算的计算上易于处理的方法，以模拟任意浓度下复杂合金中的相平衡。我们利用这种方法来预测优化成分下的相图，并观察一些提议的合金的排序趋势。通过结合屈服应力数据和热力学平衡，我们提出了两种具有最佳机械性能和强固溶体形成能力的合金成分，用于进一步的实验验证。