arXiv:2606.06765cond-mat.mtrl-scics.LG2026-06

用机器学习从3100组数据中挖掘碱激发矿渣性能规律,指导低碳建材设计。

Reactivity-Informed Machine Learning for Performance Prediction and Design Space Exploration of Alkali-Activated Slag

  • 引入平均金属氧化物解离能(AMODE)作为反应性指标,替代复杂成分描述
  • 模型预测强度准确率显著提升,且揭示了非单调的钠氧化物与硅酸盐模数效应
  • 可生成低碳高强建材的设计图谱,适合材料研发与可持续混凝土设计者

碱激发矿渣(AAS)的配比、原材料性质与养护条件之间的定量关系长期难以建立。本文构建了迄今最大的文献来源AAS数据集,包含超过3100个抗压强度记录、155种化学各异的粒化高炉矿渣(GGBS)及24项特征,涵盖前驱体化学、细度和反应性。在逐步增强的特征场景下对比多种机器学习算法,发现融合GGBS组成、细度、养护条件和试样几何尺寸可显著提升预测性能。平均金属氧化物解离能(AMODE)作为物理可解释的反应性表征,提供紧凑替代方案并实现与显式氧化物组成相当的预测效果。模型解释揭示了非单调的Na2O用量与硅酸盐模数效应,以及水含量更高、试样尺寸更大时强度降低的趋势;同时,AMODE比单一氧化物含量更一致地刻画多元素协同作用。统计约束的设计空间探索揭示了强度、碳排放与成本间的反应性依赖权衡,设计图谱识别出在相近成本下比普通硅酸盐水泥(OPC)显著更低碳排放的高强区域。本研究证明,基于反应性的机器学习能从异质数据中提取物理意义明确的规律,并指导源相关胶凝材料设计。所构建数据集已公开,支持水泥与混凝土研究发展。

原文摘要 · Abstract (English)

Establishing quantitative relationships among mix design, raw material properties, curing conditions, and performance remains a long-standing challenge in cementitious materials, particularly for alkali-activated materials with variable precursor and activator chemistry. Here, we curated the largest literature-derived alkali-activated slag (AAS) dataset to date, comprising over 3100 compressive strength records, 155 chemically distinct ground granulated blast-furnace slags (GGBSs), and 24 attributes incorporating precursor chemistry, fineness, and reactivity. Multiple machine learning (ML) algorithms were benchmarked across progressively enriched feature scenarios, demonstrating that integrating GGBS compositions, fineness, curing conditions, and specimen geometry improves predictive performance. The average metal oxide dissociation energy (AMODE), a physically interpretable representation of precursor reactivity, provides a compact alternative descriptor to explicit oxide compositions while enabling comparable predictive performance. Model interpretation revealed physically consistent trends from heterogeneous data, including non-monotonic effects of Na2O dosage and silicate modulus, reduced predicted strength at higher water content and larger specimen size, and coupled oxide-level effects more coherently represented by AMODE than by individual oxide contents. Statistically constrained design space exploration reveals reactivity-dependent trade-offs among strength, embodied CO2 emissions, and cost. The design maps identify high-strength regions with substantially lower CO2 emissions than OPC-based references at similar cost. Overall, this work demonstrates how reactivity-informed ML can extract physically meaningful trends from heterogeneous AAS data and guide source-dependent binder design. The curated dataset is publicly accessible to support advances in cement and concrete research.

机器学习低碳建材材料设计数据驱动

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。