Thermodynamical stability of substoichiometric plutonium monocarbide from first-principles calculations
Author:
Affiliation:
1. Science and Technology on Surface Physics and Chemistry Laboratory
2. Mianyang 621908
3. China
4. Institute of Materials
5. China Academy of Engineering Physics
6. Mianyang 621907
Abstract
Substoichiometric monocarbide PuC1–x is investigated using first-principles calculation combined with special quasirandom structure. The substoichiometry of PuC1–x is attributed to the strengthened Pu–C bonds opposite to the carbon vacancies.
Funder
National Natural Science Foundation of China
Science Challenge Project
China Academy of Engineering Physics
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP06807D
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