Abstract

Two-temperature models are used to represent the physics of the interaction between atoms and electrons during thermal transients such as radiation damage, laser heating, and cascade simulations. We introduce a two-temperature model applied to an insulator, α-quartz, to model heat deposition in a SiO2 lattice. Our model of the SiO2 electronic subsystem is based on quantum simulations of the electronic response in a SiO2 repeat cell. We observe how the parametrization of the electronic subsystem impacts the degree of permanent amorphization of the lattice, especially compared to a metallic electronic subsystem. The parametrization of the insulator electronic subsystem has a significant effect on the amount of residual defects in the crystal after 10 ps. While recognizing that more development in the application of two-temperature models to insulators is needed, we argue that the inclusion of a simple electronic subsystem substantially improves the realism of such radiation damage simulations.

Keywords

CascadeParametrization (atmospheric modeling)QuartzElectronThermalElectronic structureLattice (music)Radiation damageInsulator (electricity)Materials scienceRadiationCondensed matter physicsPhysicsChemistryThermodynamicsOptoelectronicsOpticsComposite materialQuantum mechanicsRadiative transfer

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Publication Info

Year
2010
Type
article
Volume
133
Issue
14
Pages
144711-144711
Citations
32
Access
Closed

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Cite This

Carolyn L. Phillips, Rudolph J Magyar, Paul Crozier (2010). A two-temperature model of radiation damage in α-quartz. The Journal of Chemical Physics , 133 (14) , 144711-144711. https://doi.org/10.1063/1.3481356

Identifiers

DOI
10.1063/1.3481356