发表机构
Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究提出同时采样位置、构型和原子数的蒙特卡洛模拟，突破现有原子模拟局限，实现合金有限温度晶界相变与相图的严格预测，并在W-V合金中揭示新相变。
AI 中文摘要
当前对合金晶界的理解受到原子模拟技术不完整性的限制，这些技术要么忽略熵，要么人为约束原子密度。本研究引入了蒙特卡洛模拟，该模拟同时采样复杂界面中的所有微观自由度：位置、构型和原子数。该方法能够对多组分材料中的有限温度晶界结构、相变和相图进行严格预测。对W-V合金的模拟证明了该方法的必要性，揭示了一系列此前无法触及的相变，包括间隙溶质的凝聚和位错结构的转变。
英文摘要
Current understanding of alloy grain boundaries is limited by the incompleteness of atomistic simulation techniques, which either neglect entropy or artificially constrain the atomic density. This study introduces Monte Carlo simulations that simultaneously sample all the microscopic degrees of freedom in complex interfaces: position, configuration, and atom number. The method enables rigorous predictions of finite-temperature grain boundary structures, phase transformations, and diagrams in multicomponent materials. Simulations of W-V alloys demonstrate the necessity of the approach by uncovering a range of previously inaccessible phase transitions including condensation of interstitial solutes and transformation of dislocation structure.
Comments7 pages, 5 figures
