Gutiérrez-Camacho A-C, Caturla M J, Sand A E
Department of Applied Physics, University of Alicante, Carretera San Vicente del Raspeig s/n, San Vicente del Raspeig, 03690, Alicante, Spain.
Department of Applied Physics, Aalto University, Espoo, 00076, Finland.
Sci Rep. 2025 Jul 1;15(1):20596. doi: 10.1038/s41598-025-05661-2.
We have developed a model that integrates molecular dynamics (MD) and binary collision approximation (BCA) results to reconstruct the irradiation damage caused by ions of any energy in different materials. The methodology is designed as a standardized tool for introducing defects into microstructure evolution models, such as object kinetic Monte Carlo or cluster dynamics. Our approach combines primary knock-on atom (PKA) energy and position data from the BCA code SRIM with the CascadesDB database of MD cascade debris. For energies below the database energy limit, the fer-arc-dpa model (Yang, 2021) is employed to estimate Frenkel pair production; and for energies above it, SRIM is run iteratively. The code also incorporates methods for defect and cluster identification, facilitating detailed analysis of the MD database and the reconstructed damage. We demonstrate its application by comparing defect production to displacement per atom models and analysing cluster distributions for self-ion irradiation at 1 and 5 MeV in Fe and W. While focused on ion irradiation, the framework is adaptable to neutron irradiation, provided that the PKA data are available; and it can be extended to other MD databases or BCA codes.
我们开发了一种模型，该模型整合了分子动力学（MD）和二元碰撞近似（BCA）结果，以重建不同材料中任何能量的离子所造成的辐照损伤。该方法被设计为一种标准化工具，用于将缺陷引入微观结构演化模型，如客体动力学蒙特卡罗或团簇动力学。我们的方法将来自BCA代码SRIM的初级撞出原子（PKA）能量和位置数据与MD级联碎片的CascadesDB数据库相结合。对于低于数据库能量极限的能量，采用fer-arc-dpa模型（Yang，2021）来估计弗伦克尔对的产生；对于高于该极限的能量，则迭代运行SRIM。该代码还包含缺陷和团簇识别方法，便于对MD数据库和重建的损伤进行详细分析。我们通过将缺陷产生与每个原子位移模型进行比较，并分析铁和钨中1 MeV和5 MeV自离子辐照的团簇分布，展示了其应用。虽然该框架主要关注离子辐照，但只要有PKA数据，它就适用于中子辐照；并且可以扩展到其他MD数据库或BCA代码。
