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Thermodynamical Stability of Substoichiometric Plutonium Monocarbide from First-principles Calculation

Abstract

Plutonium monocarbide, which contains a considerable amount of vacancies in the carbon sublattice, has never been synthesized in a stoichiometric form. The intriguing substoichiometric behavior of plutonium monocarbide is investigated here using first-principles calculation combined with the special quasirandom structure. It is found that the NaCl-type substoichiometric plutonium monocarbide is stable for PuC$_{0.741-0.923}$, which is in good agreement with the experiment. From the electronic structure calculations and chemical bond analyses, the stabilization of PuC$_{1-x}$ in this range is attributed to strengthened Pu-C bonds opposite to the carbon vacancies.

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Article information


Submitted
18 Dec 2019
Accepted
23 Mar 2020
First published
23 Mar 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Thermodynamical Stability of Substoichiometric Plutonium Monocarbide from First-principles Calculation

C. Lai, Y. Hu and R. Qiu, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP06807D

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