Solution of trivalent cations into uranium dioxide
Solution of trivalent cations into uranium dioxide
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DOI：
10.1016/j.jnucmat.2011.10.006
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发表时间：
2012-01-01
影响因子：
3.1
通讯作者：
Backman, K.
中科院分区：
文献类型：
--
作者：
Middleburgh, S. C.;Parfitt, D. C.;Backman, K.
用原子尺度模拟方法研究了三价氧化物(M_2O_3)在二氧化铀中的吸附行为。计算表明，所有被研究的三价氧化物都优先通过取代离子与氧空位结合进入UO2，较大的阳离子形成团簇{2M(U)‘：V-O}(X)，溶液进入超化学计量比UO2+x伴随着{M-U’：U-U‘}(X)团簇的形成和较小的溶液能量进入化学计量比UO2。对于较小的阳离子，如Cr3+，溶解度是超化学计量比的一个特别强的函数。这对使用Cr2O_3作为颗粒扩大剂具有一定的指导意义，但对于S、Gd~(3+)等较大的阳离子则不适用。(C)2011爱思唯尔B.V.保留所有权利。
The accommodation of trivalent oxides (M2O3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2M(U)' : V-o}(x) , Solution into hyper-stoichiometric UO2+x was accompanied by the formation of the {M-U' : U-U'}(x) cluster and smaller solution energies than into stoichiometric UO2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr3+. which has implications for the use of Cr2O3 as a grain enlarger but not so for larger cations such s Gd3+. (C) 2011 Elsevier B.V. All rights reserved.