GGA plus U study of uranium mononitride: A comparison of the U-ramping and occupation matrix schemes and incorporation energies of fission products

被引：43

作者：

Claisse, Antoine ^{[1
]}

Klipfel, Marco ^{[2
]}

Lindbom, Niclas ^{[1
]}

Freyss, Michel ^{[3
]}

Olsson, Par ^{[1
]}

机构：

[1] KTH Royal Inst Technol, Reactor Phys, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden

[2] European Commiss, Joint Res Ctr, Inst Transuranium Elements, POB 2340, D-76125 Karlsruhe, Germany

[3] CEA, DEN, DEC, Ctr Cadarache, F-13108 St Paul Les Durance, France

来源：

JOURNAL OF NUCLEAR MATERIALS | 2016年 / 478卷

关键词：

DENSITY-FUNCTIONAL THEORY; WAVE BASIS-SET; ELECTRON CORRELATIONS; 1ST-PRINCIPLES; NITRIDE; DFT; APPROXIMATION; INSULATORS; STABILITY; DIOXIDE;

D O I：

10.1016/j.jnucmat.2016.06.007

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Uranium mononitride is studied in the DFT + U framework. Its ground state is investigated and a study of the incorporation of diverse fission products in the crystal is conducted. The U-ramping and occupation matrix control (OMC) schemes are used to eliminate metastable states. Beyond a certain amount of introduced correlation, the OMC scheme starts to find a lower total energy. The OMC scheme is chosen for the second part of this study. Furthermore, the influence of the magnetic ordering is studied using the U-ramping method, showing that antiferromagnetic order is the most stable one when the U parameter is larger than 1.75 eV. The effect on the density of states is investigated and elastic constants are provided for comparison with other methods and experiments. The incorporation energies of fission products in different defect configurations are calculated and these energies are corrected to take into account the limited size of the supercell. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：119 / 124

页数：6

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