材料中化学无序的原子尺度建模:连接经典方法与人工智能辅助方法 / Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches
1️⃣ 一句话总结
这篇综述论文探讨了如何利用经典计算方法和人工智能技术,将材料实验中测得的“平均无序”信息转化为适合原子尺度模拟的精确结构模型,从而更真实地预测材料性能,并推动AI驱动的材料发现。
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence properties. A central obstacle is the representation gap between experiments and simulations: experiments often report disorder as partial occupancies and ensemble-averaged behaviors, whereas atomistic simulations and AI workflows usually require fully specified configurations. Tackling this gap requires computational methods that convert averaged disorder descriptions into representative configurational ensembles while balancing cost, bias, and fidelity. This challenge has become more urgent in AI-driven computational discovery, where ignoring disorder may cause AI workflows to misrank stability, misjudge novelty, and misdirect experiments with too-idealized representations. This Review highlights how classical and AI-driven methods can bridge this representation gap. We assess the strengths and limitations of approaches spanning mean-field theories, cluster expansion, quasi-random approximations, Monte Carlo, and emerging schemes powered by universal interatomic potentials and generative models. We further highlight how AI can accelerate classical computational schemes by lowering the cost of microstate evaluation, configurational exploration, and atomistic-to-thermodynamic closure. We also emphasize how AI can enable disorder-native capabilities, including workflow triage, ordering-sensitive and alchemical representations, generative models of disordered structures and distributions, and kinetics-aware disorder prediction. Together, this framework outlines a practical roadmap toward disorder-native AI, which can transform chemical disorder from a representational obstacle into a controllable variable for realistic AI-accelerated materials discovery.
材料中化学无序的原子尺度建模:连接经典方法与人工智能辅助方法 / Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches
这篇综述论文探讨了如何利用经典计算方法和人工智能技术,将材料实验中测得的“平均无序”信息转化为适合原子尺度模拟的精确结构模型,从而更真实地预测材料性能,并推动AI驱动的材料发现。
源自 arXiv: 2605.19124