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Harker, Robert M.
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article
Structure and Properties of Cubic PuH2 and PuH3
Abstract
The presence of cubic PuH<sub>2</sub> and PuH<sub>3</sub>, the products of hydrogen corrosion of Pu, during long-term storage is of concern because of the materials’ pyrophoricity and ability to catalyse the oxidation reaction of Pu to form PuO<sub>2</sub>. Here, we modelled cubic PuH<sub>2</sub> and PuH<sub>3</sub> using Density Functional Theory (DFT) and assessed the performance of the PBEsol+U+SOC (0 ≤ U ≤ 7 eV) including van der Waals dispersion using the Grimme D3 method and the hybrid HSE06sol+SOC. We investigated the structural, magnetic and electronic properties of the cubic hydride phases. We considered spin–orbit coupling (SOC) and non-collinear magnetism to study ferromagnetic (FM), longitudinal and transverse antiferromagnetic (AFM) orders aligned in the ,anddirections. The hybrid DFT confirmed that FM orders in theanddirections were the most stable for cubic PuH<sub>2</sub> and PuH<sub>3</sub>, respectively. For the standard DFT, the most stable magnetic order is dependent on the value of U used, with transitions in the magnetic order at higher U values (U > 5 eV) seen for both PuH<sub>2</sub> and PuH<sub>3</sub>.