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6 June 2023 Hybrid modeling of irradiation of materials: examples of XTANT-3 and TREKIS-4 codes (Conference Presentation)
Nikita A. Medvedev
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Proceedings Volume 12578, Optics Damage and Materials Processing by EUV/X-ray Radiation (XDam8); 125780H (2023) https://doi.org/10.1117/12.2664933
Event: SPIE Optics + Optoelectronics, 2023, Prague, Czech Republic
Abstract
Ultrafast irradiation of matter induces a variety of processes in both electronic and atomic systems, intricately affecting each other. To model photoabsorption, nonequilibrium electron kinetics, decays of atomic holes, energy exchange with atoms of the target, nonthermal modification of interatomic potential, and induced atomic dynamics need to be accounted for to understand ensuing damage, the standard practice is to employ hybrid (combined, multiscale) methods. We discuss two examples of such models: XTANT-3 [1] and TREKIS-4 [2]. XTANT-3 combines Monte Carlo (MC), tight-binding molecular dynamics (MD), and Boltzmann collision integrals. It models nonequilibrium electron cascades (only in time), evolution of electronic structure, nonthermal melting, electron-phonon coupling [3], but limited to a few 100-1000s atoms. TREKIS-4 combines MC with classical MD, tracing electronic cascades in space (1d, 2d, or 3d), including relativistic energies. Classical MD models ~10^4-10^5 of atoms, approximately including nonthermal effects in covalent materials, but cannot trace evolution of the electronic structure and interatomic potential. [1] N. Medvedev, et al., 4open. 1 (2018) 3. [2] N. Medvedev, et al., Adv. Theory Simulations. (2022) 2200091. [3] N. Medvedev, J. Phys. Condens. Matter. 32 (2020) 435401.
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Nikita A. Medvedev "Hybrid modeling of irradiation of materials: examples of XTANT-3 and TREKIS-4 codes (Conference Presentation)", Proc. SPIE 12578, Optics Damage and Materials Processing by EUV/X-ray Radiation (XDam8), 125780H (6 June 2023); https://doi.org/10.1117/12.2664933
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KEYWORDS
Systems modeling
Chemical species
Monte Carlo methods
Condensed matter
Ultrafast phenomena
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