exa-PD：用于多元素相图构建的可扩展高性能工作流程
exa-PD: A scalable high-performance workflow for multi-element phase diagram construction
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中文总结 AI 辅助
研究旨在构建多元素相图，核心方法是利用Exa-PD工作流程，结合标准采样技术、MD及MC，通过Parsl协调任务实现大规模并行化，主要贡献是能高效构建多元素相图。
中文摘要 AI 辅助
Exa-PD是一个专为构建多元素相图而设计的高度可并行化工作流程。它使用标准采样技术、LAMMPS包中实现的分子动力学（MD）和蒙特卡罗（MC），在精细的温度-成分网格上同时对多个相进行采样以进行自由能计算。Parsl作为全局工作流引擎，协调大量MD和MC任务以实现具有强扩展性的大规模并行化。然后将得到的液相和固相自由能通过PyCalphad包输入到CALPHAD建模中以构建多元素相图。
英文摘要
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Monte Carlo (MC) as implemented in the LAMMPS package, to simultaneously sample multiple phases over a fine temperature-composition mesh for free-energy calculations. Parsl serves as the global workflow engine, coordinating large ensembles of MD and MC tasks to achieve massive parallelization with strong scalability. The resulting free energies of liquid and solid phases are then fed to CALPHAD modeling via the PyCalphad package to construct multi-element PDs.
