@inproceedings{5f025fbba10f403a97cdf885d7d8215f,
title = "First principles study of point defects in uranium dioxide",
abstract = "To clarify the origin of a characteristic fine grain structure formed under the high burn-up of the nuclear fuel, the comprehensive first-principles calculations for UO2 containing various types of point defect have been performed by the PAW-GGA+U with lattice relaxation for supercells containing 1, 2 and 8 unit cells of UO2. The electronic structure, the atomic displacement and the defect formation energies of defective systems are obtained, and the effects of supercell size on these properties are discussed. Based on this relatively high precise self-consistent formation energies dataset, thermodynamic properties of various types of point defects in UO2 are further investigated in the framework of the point defects model.",
keywords = "Defect concentration, Electronic structure, First principles method, Formation energy, GGA+U, Lattice relaxation, PAW, Point defect, Point defect model, UO, Xe",
author = "Ying Chen and Misako Iwasawa and Yasunori Kaneta and Toshiharu Ohnuma and Geng, {Hua Yun} and Motoyasu Kinoshita",
year = "2007",
doi = "10.4028/0-87849-462-6.1971",
language = "English",
isbn = "0878494626",
series = "Materials Science Forum",
publisher = "Trans Tech Publications Ltd",
number = "PART 3",
pages = "1971--1974",
booktitle = "Selected, peer reviewed papers from The Sixth Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6",
edition = "PART 3",
note = "6th Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6 ; Conference date: 05-11-2007 Through 09-11-2007",
}