Modeling time-resolved kinetics in solids induced by extreme electronic excitation

Abstract

We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model describes arrival of irradiation, which in the current implementation can consist of a photon, an electron, or a fast ion. It also traces induced cascades of excitation of secondary particles, electrons and holes, and their energy exchange with atoms due to scattering. The excited atomic system is simulated with an MD model. We propose a simple and efficient way to account for nonthermal effects in the electron-atom energy transfer in covalent materials via conversion of potential energy of the ensemble into the kinetic energy of atoms, which can be straightforwardly implemented into an MD simulation. Such a combined MC-MD approach enables us time-resolved tracing of the excitation kinetics of both, electronic and atomic systems, and their simultaneous response to a deposited dose. As a proof-of-principle example, we show that proposed method describes atomic dynamics after X-ray irradiation in a good agreement with tight-binding MD, with much more affordable computational demands. The new model also allows us to gain insights into behavior of the atomic system during the energy deposition from a nonequilibrium electronic system excited by an ion impact.

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• Electronic nonequilibrium effect in ultrafast-laser-irradiated solids
• High-temperature threshold of damage of SiC by swift heavy ions
• Metallic water: transient state under ultrafast electronic excitation
• Multi-temperature atomic ensemble: nonequilibrium evolution after ultrafast electronic excitation
• Electron-phonon coupling in semiconductors at high electronic temperatures
• Damage threshold in pre-heated materials exposed to intense X-rays
• A multiscale and multiphysics framework to simulate radiation damage in nano-crystalline materials
• Nonthermal effects in solids after swift heavy ion impact
• Non-ionizing cross section of electron scattering on atoms in matter accounting for dynamical screening effect
• Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide
• Thermodynamic properties of CrMnFeCoNi high entropy alloy at elevated electronic temperatures
• Stainless steel in an electronically excited state
• Creating mixed-phase states in cadmium sulfide by swift heavy ion irradiation
• Ultrafast X-ray interaction with photovoltaic materials: Thermal and nonthermal responses
• Resistance of refractory high-entropy alloys to ultrafast laser irradiation