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Published on: December 14, 2017
Thermodynamical stability of substoichiometric plutonium monocarbide from first-principles calculations
1Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621908, Sichuan, China. 860890345@qq.com.
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 calculations combined with the special quasirandom structure. It is found that the NaCl-type substoichiometric plutonium monocarbide is stable for PuC0.741-0.923, which is in good agreement with the experiment. From the electronic structure calculations and chemical bond analyses, the stabilization of PuC1-x in this range is attributed to strengthened Pu-C bonds opposite the carbon vacancies.
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