A two-temperature model of radiation damage in alpha-quartz

CL Phillips and RJ Magyar and PS Crozier, JOURNAL OF CHEMICAL PHYSICS, 133, 144711 (2010).

DOI: 10.1063/1.3481356

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, alpha-quartz, to model heat deposition in a SiO(2) lattice. Our model of the SiO(2) electronic subsystem is based on quantum simulations of the electronic response in a SiO(2) 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. (c) 2010 American Institute of Physics. doi:10.1063/1.3481356

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