Ab initio calculation of excess properties of La1-x(Ln,An)xPO4 solid solutions

被引：48

作者：

Li, Yan ^{[1
,2
]}

Kowalski, Piotr M. ^{[1
,2
]}

Blanca-Romero, Ariadna ^{[1
,2
]}

Vinograd, Victor ^{[1
,3
]}

Bosbach, Dirk ^{[1
,2
]}

机构：

[1] Forschungszentrum Julich, Inst Energy & Climate Res IEK 6, D-52425 Julich, Germany

[2] JARA High Performance Comp, D-52062 Aachen, Germany

[3] Goethe Univ Frankfurt, Inst Geosci, D-60438 Frankfurt, Germany

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2014年 / 220卷

关键词：

Thermodynamics of solid solutions; Ab initio calculations; monazite; Ceramic materials; Nuclear waste management; MONTE-CARLO; THERMODYNAMICS; PREDICTION; MONAZITE;

D O I：

10.1016/j.jssc.2014.08.005

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We used ab initio computational approach to predict the excess enthalpy of mixing and the corresponding regular/subregular model parameters for La(1-x)Ln(x)PO(4) (Ln= Ce,..., Tb) and La(1-x)An(x)PO(4) (An=Pu, Am and Cm) monazite-type solid solutions. We found that the regular model interaction parameter W computed for La(1-x)Ln(x)PO(4) solid solutions matches the few existing experimental data. Within the lanthanide series W increases quadratically with the volume mismatch between LaPO4 and LnPO(4) endmembers (Delta V = V-LaPO4 - V-LnPO4), so that W(kJ/mol) = 0.618(Delta V (cm(3)/mol))(2). We demonstrate that this relationship also fits the interaction parameters computed for La(1-x)An(x)PO(4) solid solutions. This shows that lanthanides can be used as surrogates for investigation of the thermodynamic mixing properties of actinide-bearing solid solutions. (C) 2014 Elsevier Inc. All rights reserved.

引用

页码：137 / 141

页数：5

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