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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00560303" target="_blank" >RIV/68378271:_____/22:00560303 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389021:_____/22:00579469

Výsledek na webu

<a href="https://doi.org/10.1002/adts.202200091" target="_blank" >https://doi.org/10.1002/adts.202200091</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adts.202200091" target="_blank" >10.1002/adts.202200091</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Advanced Theory and Simulations

ISSN

2513-0390

e-ISSN

2513-0390

Svazek periodika

5

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

19

Strana od-do

2200091

Kód UT WoS článku

000806004600001

EID výsledku v databázi Scopus

2-s2.0-85131204187