AISL:一个基于LAMMPS的XFEL辐照损伤自动化模拟程序  

AISL:a LAMMPS-based automated XFEL irradiation damage simulation program

作　　者：周悦 海雪 任翠兰[2] 殷亚茹 商琨琳 雷蕾 怀平 ZHOU Yue;HAI Xue;REN Cuilan;YIN Yaru;SHANG Kunlin;LEI Lei;HUAI Ping(ShanghaiTech University,Shanghai 201210,China;Shanghai Institute of Applied Physics,Chinese Academy of Sciences,Shanghai 201800,China;University of Chinese Academy of Sciences,Beijing 100049,China;Shanghai Advanced Research Institute,Chinese Academy of Sciences,Shanghai 201210,China)

机构地区：[1]上海科技大学,上海201210 [2]中国科学院上海应用物理研究所,上海201800 [3]中国科学院大学,北京100049 [4]中国科学院上海高等研究院,上海201210

出　　处：《核技术》2024年第4期97-106,共10页Nuclear Techniques

基　　金：上海市2022年度"科技创新行动计划"国际科技合作项目(No.22560780300);上海科技大学双一流建设资金;国家自然科学基金面上项目(No.12375265);上海市自然科学基金(No.23ZR1475700)资助。

摘　　要：在高强度X射线辐照下,X射线自由电子激光(X-ray Free-electron Laser,XFEL)装置的光学元件薄膜产生的大量辐照缺陷会导致材料结构损伤,引起宏观性能退化,从而影响其服役寿命,进而影响到XFEL装置的可靠性和稳定性。为了研究材料辐照缺陷过程以及方便耐辐照材料的数据积累,提供了一种基于Python语言的自动化辐照模拟程序AISL(Automatic Irradiation Simulation based on LAMMPS),以支持采用分子动力学方法模拟XFEL对材料的辐照损伤进行微观研究。AISL实现了模拟任务的自动化工作流管道,包括高通量计算任务的管理和执行,计算数据的高可靠存储和热力学信息的后处理。基于AISL在XFEL光学元件金属薄膜辐照损伤模拟的应用实例研究,表明了AISL是一种便捷开展高通量自动化的辐照模拟研究的有效方法,能够显著提高基于LAMMPS的材料辐照损伤模拟计算效率。[Background]Exposure to high-intensity X-ray irradiation induces numerous defects in the thin films of optical components applied to X-ray free-electron laser(XFEL)facilities.These defects result in structural damage to the material and degradation of macroscopic properties,thereby affecting its service life and significantly compromising the reliability and stability of XFEL facilities.[Purpose]This paper aims to design and implement an automated irradiation simulation software based on Python called automatic irradiation simulation based on LAMMPS(AISL)to support the simulation research of XFEL radiation damage to materials using molecular dynamics methods.[Methods]AISL was designed to facilitate high-throughput automated studies on XFEL radiation damage by exploring the process of radiation-induced defects and promoting the accumulation of data for radiation-resistant materials.This software package established an automated workflow pipeline for simulation tasks,encompassing aspects such as batch submission management,scheduling of simulation tasks,reliable storage of computational data,and post-processing of thermodynamic information.Additionally,the metadata was automatically recorded in a radiation damage simulation database based on MongoDB,so were the workflow information,and calculation result files of the simulation.Finally,the utilization of AISL in simulating radiation damage in metal thin films of XFEL optical components was demonstrated to verify the validation of AISL.[Results&Conclusions]The demonstration results indicate that AISL is an effective,user-friendly software for conducting high-throughput automated irradiation simulation studies.It significantly enhances the efficiency of material irradiation damage simulation calculations using LAMMPS.

关 键 词：XFEL 辐照损伤 LAMMPS 工作流 数据库 

分 类 号：TP315[自动化与计算机技术—计算机软件与理论]