Phase stability, electronic structures and elastic properties of (U,Np)O2 and (Th,Np)O2 mixed oxides-Reference-Cited by-同舟云学术

Phase stability, electronic structures and elastic properties of (U,Np)O2 and (Th,Np)O2 mixed oxides

Published:2018 Issue:27 Volume:20 Page:18707-18717
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ghosh P. S.¹²³⁴^ORCID,Kuganathan N.⁵⁶⁷⁸⁹,Arya A.¹²³⁴,Grimes R. W.⁵⁶⁷⁸⁹

Affiliation:

1. Materials Science Division

2. Bhabha Atomic Research Centre

3. Mumbai 400 085

4. India

5. Department of Materials

6. Faculty of Engineering

7. Imperial College

8. London

9. UK

Abstract

Mixing enthalpies (ΔH_mix) of U_1−xNp_xO₂ and Th_1−xNp_xO₂ solid solutions are derived from atomic scale simulations based on density functional theory (DFT) employing the generalised gradient approximation corrected with an effective Hubbard parameter (U_eff).

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02414F

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