First principles study of point defects in uranium dioxide

Ying Chen, Misako Iwasawa, Yasunori Kaneta, Toshiharu Ohnuma, Hua Yun Geng, Motoyasu Kinoshita

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationSelected, peer reviewed papers from The Sixth Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6
PublisherTrans Tech Publications Ltd
Pages1971-1974
Number of pages4
EditionPART 3
ISBN (Print)0878494626, 9780878494620
DOIs
Publication statusPublished - 2007 Jan 1
Externally publishedYes
Event6th Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6 - Jeju, Korea, Republic of
Duration: 2007 Nov 52007 Nov 9

Publication series

NameMaterials Science Forum
NumberPART 3
Volume561-565
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other6th Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6
CountryKorea, Republic of
CityJeju
Period07/11/507/11/9

Keywords

  • Defect concentration
  • Electronic structure
  • First principles method
  • Formation energy
  • GGA+U
  • Lattice relaxation
  • PAW
  • Point defect
  • Point defect model
  • UO
  • Xe

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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  • Cite this

    Chen, Y., Iwasawa, M., Kaneta, Y., Ohnuma, T., Geng, H. Y., & Kinoshita, M. (2007). First principles study of point defects in uranium dioxide. In Selected, peer reviewed papers from The Sixth Pacific Rim International Conference on Advanced Materials and Processing, PRICM 6 (PART 3 ed., pp. 1971-1974). (Materials Science Forum; Vol. 561-565, No. PART 3). Trans Tech Publications Ltd. https://doi.org/10.4028/0-87849-462-6.1971