发表机构
Merrimack College（梅里马克学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究提出原子级界面适配量化框架，通过分子动力学模拟揭示金属间化合物界面可同时承力与再分配应变，为耐损伤结构材料设计提供关键依据。
AI 中文摘要
异相界面在塑性变形中的作用日益受到重视，但用于比较其应变适配能力的定量方法仍有限。本文提出一种基于分子动力学模拟的原子级框架，用于量化界面介导的应变适配。从原子轨迹中提取界面宽化、粗化和迁移行为，整合为界面适配指数，并引入归一化版本以考虑初始界面结构的差异。权重敏感性分析表明，界面的相对排序对指数的具体形式具有鲁棒性。该框架针对三种受实验启发的界面（Al/Al₃Ti、Al/Al₉M₂和Al₉M₂/Al₃Ti，其中M=Fe、Co、Ni）在拉伸、压缩和剪切载荷下进行验证。体相模拟显示，Shockley不全位错主导塑性变形，合金化学组分控制着向混合特征位错网络的转变。拉伸载荷下界面适配程度最高，而剪切载荷下结构演化相对有限。Al₉M₂/Al₃Ti界面表现出最高的屈服抗力和最大的适配响应，表明金属间化合物-金属间化合物界面可同时承受载荷并重新分配应变。这些模拟量化的是结构适配而非直接的延性或断裂，因此其与宏观延性的关联需要实验验证。该框架为比较多相合金的界面适配提供了可迁移的方法，并确定界面化学组分和晶体学是耐损伤结构材料的重要设计变量。
英文摘要
Heterophase interfaces are increasingly recognized as active participants in plastic deformation, yet quantitative methods for comparing their strain-accommodation capacity remain limited. Here, we present an atomistic framework for quantifying interface-mediated strain accommodation using molecular dynamics simulations. Interface broadening, roughening, and migration are extracted from atomistic trajectories and combined into an Interface Accommodation Index, with a normalized counterpart accounting for differences in initial interface structure. A weighting sensitivity analysis demonstrates that the relative ranking of interfaces is robust to the specific form of the index. The framework is demonstrated for three experimentally motivated interfaces, Al/Al3Ti, Al/Al9M2, and Al9M2/Al3Ti (M = Fe, Co, Ni), under tensile, compressive, and shear loading. Bulk simulations show that Shockley partial dislocations dominate plastic deformation, with alloy chemistry governing the transition toward mixed-character dislocation networks. Tensile loading produces the greatest interface accommodation, while shear produces comparatively limited structural evolution. The Al9M2/Al3Ti interface exhibits both the highest yield resistance and the largest accommodation response, suggesting that intermetallic-intermetallic interfaces can simultaneously sustain load and redistribute strain. These simulations quantify structural accommodation rather than ductility or fracture directly; their connection to macroscopic ductility therefore requires experimental validation. The framework provides a transferable approach for comparing interface accommodation in multiphase alloys and identifies interface chemistry and crystallography as important design variables for damage-tolerant structural materials.
