期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3481356
关键词
-
资金
- DOE [DE-FG02-97ER25308]
- Sandia National Laboratories
- United States Department of Energy National Nuclear Security Administration [DEAC04-94AL8500]
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]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据