AI 中文总结
本研究提出一种结合DFT混合焓与亚规则溶液模型的计算框架，无需高阶拟合即可高效预测难熔多主元合金的相图，经36个二元和15个三元相图验证，预测混溶温度误差通常在300 K内，并提供了在线交互工具。
AI 中文摘要
多主元合金（MPEAs）表现出复杂的相平衡，涉及多组元固溶体和金属间化合物，这使得预测其温度-成分相图具有挑战性。其庞大的成分空间使得第一性原理方法成本过高，而CALPHAD方法则受限于稀少的实验数据。在此，我们提出一个计算高效的框架，用于预测由Cr、Hf、Mo、Nb、Ta、Ti、V、W和Zr组成的难熔多主元合金中的溶线相边界，进而预测相场。该方法将DFT计算的二元混合焓与亚规则溶液模型相结合，无需拟合高阶相互作用即可构建相图，从而能够在成分空间内高效扩展。对36个二元和15个三元相图的验证表明，与实验结果和CALPHAD计算均吻合良好。我们发现，通过亚规则溶液模型纳入晶格依赖的能量学，并考虑与温度相关的元素相变，可以提高预测精度。该框架能够捕捉混溶间隙、固溶体稳定性和金属间化合物的形成，预测的混溶温度通常在实验值的300 K以内。总体而言，这项工作为难熔多主元合金相图的高通量预测建立了一条可扩展的、基于第一性原理的途径。我们还开发了一个公开可访问的网页界面，允许交互式探索预测的相图，可在该https URL获取。
英文摘要
Multiple principal element alloys (MPEAs) exhibit complex phase equilibria involving multinary solid solutions and intermetallics, which makes it challenging to predict their temperature-composition phase diagrams. Their vast compositional space makes first principles methods prohibitively expensive, while CALPHAD is limited by scarce experimental data. Here, we present a computationally efficient framework to predict the solvus phase boundaries, and hence, phase fields, in refractory MPEAs composed of Cr, Hf, Mo, Nb, Ta, Ti, V, W, and Zr. The approach combines DFT calculated binary mixing enthalpies with sub regular solution models to construct phase diagrams without fitting higher order interactions, enabling efficient scaling across composition space. Validation against 36 binary and 15 ternary phase diagrams demonstrates good agreement, with both experimental results and CALPHAD calculations. We find that the prediction accuracy is enhanced by incorporating lattice dependent energetics through sub regular solution models and including temperature-dependent elemental phase transitions. The framework captures miscibility gaps, solid solution stability, and intermetallic formation, with predicted miscible temperatures typically within 300 K of experimental values. Overall, this work establishes a scalable, first principles based route for highthroughput prediction of phase diagrams in refractory MPEAs. A publicly accessible web interface has also been developed to allow interactive exploration of the predicted phase diagrams, available at https://raptor.engr.wustl.edu.
Comments44 pages, 14 figures
