Modeling Time-Resolved Kinetics in Solids Induced by Extreme Electronic Excitation

0579469 - ÚFP 2024 RIV US eng J - Journal Article
Medvedev, Nikita - Akhmetov, F. - Rymzhanov, R. A. - Voronkov, R. - Volkov, A.E.
Modeling Time-Resolved Kinetics in Solids Induced by Extreme Electronic Excitation.
Advanced Theory and Simulations. Roč. 5, č. 8 (2022), č. článku 2200091. E-ISSN 2513-0390
R&D Projects: GA MŠMT LTT17015; GA MŠMT(CZ) LM2018114; GA MŠMT EF16_013/0001552
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) LM2018140; European Cooperation in Science and Technology(BE) CA17126
Program: COST
Institutional support: RVO:61389021
Keywords : free-electron lasers * hybrid model * molecular dynamics * Monte Carlo * nonthermal melting * swift heavy ion track
OECD category: Fluids and plasma physics (including surface physics)
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/10.1002/adts.202200091

The authors present a concurrent Monte Carlo (MC)–molecular dynamics (MD) approach to modeling matter response to excitation of its electronic system at nanometric scales. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model describes the arrival of irradiation (a photon, an electron, or a fast ion). It traces induced cascades of secondary electrons and holes, and their energy exchange with atoms due to scattering. The excited atomic system is simulated with an MD model. An efficient way is proposed to account for nonthermal effects in the electron-atom energy transfer in covalent materials via the conversion of the potential energy of the electronic ensemble into the kinetic energy of atoms. Such a combined MC–MD approach enables a time-resolved tracing of the excitation kinetics of both, the electronic and atomic systems, and their simultaneous response to a deposited dose. As a proof-of-principle, it is shown that the proposed method describes atomic dynamics after X-ray irradiation in good agreement with tight-binding MD. The model also allows gaining insights into the atomic system behavior during the energy deposition from a nonequilibrium electronic system excited by an ion impact.
Permanent Link: https://hdl.handle.net/11104/0348306