用AI从零发现高温超导材料,74种新候选物预测临界温度超15K。
InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors
- 融合预训练、扩散模型与第一性原理计算,构建逆向设计流程。
- 在极小样本下发现74种动态稳定新材料,最高临界温度达24.08K。
- 适合材料科学与人工智能交叉研究者参考,加速功能材料发现。
高温超导材料的发现是凝聚态物理领域的活跃课题。传统方法主要依赖物理直觉,在现有数据库中搜索潜在超导体,但已知材料仅涵盖材料宇宙的一小部分。本文提出InvDesFlow,一种集成深度模型预训练与微调、扩散模型及基于物理的方法(如第一性原理电子结构计算)的AI搜索引擎,用于发现高临界温度($T_c$)超导体。利用该系统,我们在极少量样本基础上,成功预测出74种动态稳定的材料,其$T_c \geq 15\,\text{K}$。这些材料均未出现在任何现有数据集中。进一步分析显示,如B$_4$CN$_3$(5 GPa下)和B$_5$CN$_2$(常压下)的$T_c$分别为24.08 K和15.93 K。结果表明,AI技术可有效发现一系列新型高$T_c$超导体,并为定向材料设计提供加速路径。
原文摘要 · Abstract (English)
The discovery of new superconducting materials, particularly those exhibiting high critical temperature ($T_c$), has been a vibrant area of study within the field of condensed matter physics. Conventional approaches primarily rely on physical intuition to search for potential superconductors within the existing databases. However, the known materials only scratch the surface of the extensive array of possibilities within the realm of materials. Here, we develop InvDesFlow, an AI search engine that integrates deep model pre-training and fine-tuning techniques, diffusion models, and physics-based approaches (e.g., first-principles electronic structure calculation) for the discovery of high-$T_c$ superconductors. Utilizing InvDesFlow, we have obtained 74 dynamically stable materials with critical temperatures predicted by the AI model to be $T_c \geq$ 15 K based on a very small set of samples. Notably, these materials are not contained in any existing dataset. Furthermore, we analyze trends in our dataset and individual materials including B$_4$CN$_3$ (at 5 GPa) and B$_5$CN$_2$ (at ambient pressure) whose $T_c$s are 24.08 K and 15.93 K, respectively. We demonstrate that AI technique can discover a set of new high-$T_c$ superconductors, outline its potential for accelerating discovery of the materials with targeted properties.
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