*Yonggang Li (Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China)
Fan Cheng (Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China)
Yang Yang (Department of Engineering Science and Mechanics and Materials Research Institute, The Pennsylvania State University, University Park, PA, USA)
Ren Cuilan (Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China)
Yang Zhangchan (Department of Nuclear Engineering and Technology, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China)
EXTENDED ABSTRACT: Scientific understanding of any kind of radiation effects starts from the primary damage, that is, a short-range defect production and annealing process in cascades by an energetic particle. Accurate estimation of primary radiation damage is the key to understand how materials change with irradiation parameters and predict the degradation of macroscopic performance of materials. Due to the difficulties in experimental detection in the range of ~ nm and at the time-scale of ~ ps, the standard methods for studying primary damage are still the binary-collision approximation and more accurate molecular dynamics (MD) simulations [1]. In order to further break through the limitations of existing models in both accuracy and efficiency, an efficient, universal and sophisticated Monte Carlo (MC) software, IM3D, is developed for simulating primary radiation damage in arbitrarily complex materials under ion/neutron irradiation [2]. For defect production in cascades, the main advantages of IM3D are the fast indexing of scattering integrals and different stopping power database, and the choice of Constructive Solid Geometry or Finite Element Triangular Mesh method for constructing 3D shapes and microstructures [2]. For defect annealing, a concurrent cascade-annealing model is proposed in IM3D by synchronously coupling MC for cascade collisions and event-driven kinetic MC for defect evolution in the same framework [3]. The accuracy of IM3D tends to that of MD, while the efficiency is increased by at least 3 orders of magnitude. Furthermore, unlike in MD, it is not limited by interatomic potentials and defect identification algorithms. Applications of IM3D were implemented in nano-target effects in ion irradiation [2,4-6], mimicking neutron radiation effects by ions [7], electronic energy loss assessment [8,9] and cascade damage of primary knocked-on atoms [3], to reveal the general laws and new effects of primary damage in materials under ion/neutron irradiation.
Keywords：Monte Carlo; primary radiation damage; ion/neutron irradiation
REFERENCES
[1] Y.G. Li, Q.R. Zheng, L.M. Wei, C.G. Zhang and Z. Zeng, Tungsten 2 (2020) 34-71.
[2] Y. G. Li, Y. Yang, M. P. Short, Z. J. Ding, Z. Zeng, J. Li, Sci. Rep. 5 (2015) 18130.
[3] IM3D website: http://theory.issp.ac.cn/IM3D.
[4] Y.G. Li, Y. Yang, M.P. Short, Z.J. Ding, Z. Zeng, J. Li, Nucl. Fusion 57 (2017) 016038.
[5] Y. Yang, Y.G. Li, M.P. Short, C.-S. Kim, K.K. Berggren and J. Li, Nanoscale 10 (2018) 1598.
[6] Z.C. Yang, W.X. Song, Y.G. Li and J. Yang, Nucl. Instrum. Methods. Phys. Res. B 455 (2019) 118-123.
[7] C.L. Ren, Y. Yang, Y.G. Li, P. Huai, Z.Y. Zhu and J. Li, npj Comput. Mater. 6 (2020) 189.
[8] F. Cheng, Q.R. Zheng, Y.G. Li, C.G. Zhang and Z. Zeng, Inter. J. Modern Phys. C 32 (2021) 2150134.
[9] F. Cheng, Y.G. Li, Q.R. Zheng, L.M. Wei, C.G. Zhang, D. Bo and Z. Zeng, Sensitivity of ion implantation to low-energy electronic stopping cross-sections, under review (2022).