期刊
PHYSICS LETTERS A
卷 376, 期 17, 页码 1499-1505出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2012.03.017
关键词
-
资金
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Sciences, U.S. Department of Energy [DE-FG02-03ER15409]
- Welch Foundation, Houston, TX [Y-1525]
Hybrid density functional theory is used to study the stability and behavior of rare gases in uranium dioxide. Three insertion sites are considered: the octahedral interstitial position and the oxygen and uranium substitution sites. The optimized lattice constant, the volume variation induced by gaseous atom incorporation, and the defect formation energy are studied for each rare gas. Both lattice constants and formation energies increase with increase in radii of the rare gases. The octahedral interstitial position is the most favorable occupation site. The formation energy is found to be negative only for He at an interstitial site. (c) 2012 Elsevier B.V. All rights reserved.
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