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

Nikita Medvedev*, Fedor Akhmetov, A. Rymzhanov, Roman Voronkov, E.. Volkov

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)
74 Downloads (Pure)


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.
Original languageEnglish
Article number2200091
Pages (from-to)1-14
Number of pages14
JournalAdvanced Theory and Simulations
Issue number8
Early online date5 Jun 2022
Publication statusPublished - Aug 2022


  • Monte Carlo
  • Free-electron laser
  • Hybrid model
  • Molecular dynamics
  • Nonthermal melting
  • Swift heavy ion track
  • 2023 OA procedure
  • UT-Hybrid-D


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