Computer simulation of defects formation and equilibrium in non-stoichiometric uranium dioxide

被引：60

作者：

Yakub, E. ^{[1
]}

Ronchi, C. ^{[2
]}

Staicu, D. ^{[2
]}

机构：

[1] Odessa State Econ Univ, Dept Comp Sci, UA-65082 Odessa, Ukraine

[2] Commiss European Communities, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe, Germany

来源：

JOURNAL OF NUCLEAR MATERIALS | 2009年 / 389卷 / 01期

关键词：

U4O9; DIFFRACTION; PARAMETERS; SYSTEMS;

D O I：

10.1016/j.jnucmat.2009.01.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Formation and stability of different types of clusters in hyperstoichiometric UO(2+x), including Willis's 2:2:2 interstitial dimers as well as cuboctahedral tetra- and pentamers are investigated under static and dynamic conditions based on a partly-ionic model. A 'Free Hopping Approximation' for small polarons is proposed and implemented in a molecular dynamic simulation computer code. Lattice parameter and other equilibrium properties of UO(2+x), are calculated and compared with existing experimental data in a wide range of temperature and stoichiometry. (c) 2009 Elsevier B.V. All rights reserved.

引用

页码：119 / 126

页数：8

共 50 条

[41] The role of non-stoichiometric defects in radiation damage evolution of SrTiO3
Won, Jonghan
Vernon, Louis J.
Karakuscu, Aylin
Dickerson, Robert M.
Cologna, Marco
Raj, Rishi
Wang, Yongqiang
Yoo, Seung Jo
Lee, Seok-Hoon
Misra, Amit
Uberuaga, Blas P.
JOURNAL OF MATERIALS CHEMISTRY A, 2013, 1 (32) : 9235 - 9245
[42] Theoretical analysis of processes of forming the non-stoichiometric defects in hexagonal boron nitride
TsNIIM, Sankt-Peterburg, Russia
Ogneupory i Tekhnicheskaya Keramika, 2001, (04): : 12 - 17
[43] Enhancing the thermoelectric performance of Ag2Se by non-stoichiometric defects
Wang, Ping
Chen, Jun-Liang
Zhou, Qi
Liao, Yun Tiao
Peng, Ying
Liang, Ji Sheng
Miao, Lei
APPLIED PHYSICS LETTERS, 2022, 120 (19)
[44] Role of non-stoichiometric defects in optical properties of metal-selenide nanostructures
Yousefi, Ramin
Moradi, Mahmood
Bordbar, Gholam Hossein
Teridi, Mohd Asri Mat
JOURNAL OF LUMINESCENCE, 2020, 223 (223)
[45] Dynamic Equilibrium of Surface Non-Stoichiometric Sulfur Species on a NiMoS Hydrodesulfurization Catalyst
Yuan, Shenghua
Li, Weichu
Wei, Chunjin
Zheng, Jinbao
Fang, Weiping
Yi, Xiaodong
Lai, Weikun
Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section), 2023, 39 (02): : 258 - 268
[46] Kinetics and thermodynamics of point defects in non-stoichiometric metal oxides and sulphidesMicrothermogravimetric study
Z. Grzesik
S. Mrowec
Journal of Thermal Analysis and Calorimetry, 2007, 90 : 269 - 282
[47] Effect of Native Defects on Transport Properties in Non-Stoichiometric CoSb3
Realyvazquez-Guevara, Paula R.
Rivera-Gomez, Francisco J.
Faudoa-Arzate, Alejandro
Botello-Zubiate, Maria E.
Saenz-Hernandez, Renee J.
Santillan-Rodriguez, Carlos R.
Matutes-Aquino, Jose A.
MATERIALS, 2017, 10 (03):
[48] Optical Characterization of Non-Stoichiometric Silicon Nitride Films Exhibiting Combined Defects
Vohanka, Jiri
Ohlidal, Ivan
Ohlidal, Miloslav
Sustek, Stepan
Cermak, Martin
Sulc, Vaclav
Vasina, Petr
Zenisek, Jaroslav
Franta, Daniel
COATINGS, 2019, 9 (07):
[49] Environmental modeling of uranium interstitial compositions of non-stoichiometric oxides: experimental and theoretical analysis
Bojidarka Ivanova
Michael Spiteller
Environmental Geochemistry and Health, 2016, 38 : 1051 - 1066
[50] POSITRON LIFETIME STUDY OF VACANCY DEFECTS IN NON-STOICHIOMETRIC TINX AND TICX FILMS
BRUNNER, J
PERRY, AJ
THIN SOLID FILMS, 1988, 163 : 49 - 54

← 1 2 3 4 5 →