发表机构
IMDEA Materials; Luxembourg Institute of Science and Technology (LIST); Department of Mechanical and Aerospace Engineering, University of Florida（IMDEA材料研究所; 卢森堡科学与技术研究所; 佛罗里达大学机械与航空航天工程系）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文针对毛细管涨落法（CFM）的不确定性问题，开发了驱动诊断的可重复CFM计算工作流程，提出基于共存温度一致性的厚度选择规则，提升了CFM用于固-液界面刚度和各向异性计算的可靠性。
AI 中文摘要
毛细管涨落法（CFM）被广泛用于从原子模拟中计算固-液界面性质，但其准确性取决于界面构建、波矢选择、采样和模拟几何的选择。本文以纯铝为代表性体系，开发了一种驱动诊断的可重复CFM计算工作流程。通过同时使用带状模型和厚二维参考模型，结果表明仅涨落谱的表观线性度无法确保可靠的刚度或各向异性估计。相反，可靠的CFM分析需要满足时间采样和连续介质毛细管波假设的拟合窗口、界面识别程序的系统敏感性测试、副本变异性的显式传播以及模型厚度收敛的独立验证。本文还提出了一种基于共存温度一致性的实用厚度选择规则，该规则可控制有限尺寸效应，同时保留带状几何的显著计算效率。通过使主要不确定性来源明确且可诊断，所提出的工作流程提高了CFM作为定量工具的可靠性，并为其更广泛应用于复杂固-液界面提供了基础。
英文摘要
The capillary fluctuation method (CFM) is widely used to compute solid--liquid interfacial properties from atomistic simulations, but its accuracy depends on choices in interface construction, wave-vector selection, sampling, and simulation geometry. Here, we develop a diagnostics-driven workflow for reproducible CFM calculations using pure Al as a representative system. Employing both ribbon models and thick two-dimensional references, we show that apparent linearity of the fluctuation spectrum alone does not ensure reliable stiffness or anisotropy estimates. Instead, a reliable CFM analysis requires a fitting window consistent with both temporal sampling and continuum capillary-wave assumptions, systematic sensitivity tests of the interface identification procedure, explicit propagation of replica variability, and independent verification of model-thickness convergence. We further propose a practical thickness-selection rule based on coexistence-temperature consistency, which enables finite-size effects to be controlled while retaining the substantial computational efficiency of ribbon geometries. By making the main sources of uncertainty explicit and diagnosable, the proposed workflow improves the reliability of the CFM as a quantitative tool and provides a foundation for its broader application to complex solid--liquid interfaces.
