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Updated: Feb 22, 2026

Laser-heating and Radiance Spectrometry for the Study of Nuclear Materials in Conditions Simulating a Nuclear Power Plant Accident
Published on: December 14, 2017
Stability and optical properties of plutonium monoxide from first-principle calculation
Ruizhi Qiu1, Yongbin Zhang1, Bingyun Ao2
1Science and Technology on Surface Physics and Chemistry Laboratory, 621908, Jiangyou, Sichuan, P.R. China.
Abstract:
The resolution of questions about the existence of condensed plutonium monoxide (PuO) has long been hindered by lack of thermochemical data. Here we perform first-principles calculation to investigate the reaction Pu2O3 + Pu → 3 PuO and find that PuO is thermodynamically unstable under ambient pressure. We also find that pressure could stabilize PuO by strengthening the hybridization between Pu-5f/6d and O-2p states. Moreover, the dynamical stability of NaCl-type PuO is verified by the phonon calculation. Optical properties such as reflectivity are also predicted for the detection of metallic PuO.
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