[HTML][HTML] DFT+ U study of the structures and properties of the actinide dioxides

JT Pegg, X Aparicio-Angles, M Storr… - Journal of Nuclear …, 2017 - Elsevier
The actinide oxides play a vital role in the nuclear fuel cycle. For systems where current
experimental measurements are difficult, computational techniques provide a means of …

Hidden magnetic order in plutonium dioxide nuclear fuel

JT Pegg, AE Shields, MT Storr, AS Wills… - Physical Chemistry …, 2018 - pubs.rsc.org
A thorough understanding of the chemistry of PuO2 is critical to the design of next-
generation nuclear fuels and the long-term storage of nuclear materials. Despite over 75 …

Magnetic structure of UO 2 and NpO 2 by first-principle methods

JT Pegg, AE Shields, MT Storr, AS Wills… - Physical Chemistry …, 2019 - pubs.rsc.org
The magnetic structure of the actinide dioxides (AnO2) remains a field of intense research. A
low-temperature experimental investigation of the magnetic ground-state is complicated by …

Surface and optoelectronic properties of ultrathin trigonal selenium: a density functional theory study with van der Waals correction

SK Barman, MN Huda, J Asaadi, E Gramellini… - Langmuir, 2022 - ACS Publications
Selenium is an important earth-abundant and nontoxic semiconductor with numerous
applications across semiconductor industries. Selenium has drawn attention from scientific …

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces

JT Pegg, AE Shields, MT Storr… - The Journal of …, 2018 - ACS Publications
A noncollinear relativistic PBEsol+ U study of low-index actinide dioxides (AnO2, An= U, Np,
or Pu) surfaces has been conducted. The importance of magnetic vector reorientation …

Insight into the effect of coexistence of CO2 and H2 on stoichiometric and defective PuO2 surfaces hydriding from first-principles study

J Shi, T Gao, G Li, H Wang, W Luo - Journal of Vacuum Science & …, 2023 - pubs.aip.org
Studying the effect of coexistence of CO2 and H2 on plutonium hydriding is of great
significance for nuclear safety storage and disposal. In this work, we studied the microscopic …

Introduction: Energy technologies and their role in our life

Y Wu, T van Ree - Metal Oxides in Energy Technologies, 2018 - Elsevier
Metal oxides are well-known materials. Their application for energy technologies has also
been well used. However, their wide applications are expected recently due to the energy …

[HTML][HTML] Epitaxial light actinide oxide thin films

F Legg, LM Harding, JC Lewis, R Nicholls, H Green… - Thin Solid Films, 2024 - Elsevier
Epitaxial thin films of ThO 2 and (U x Th 1− x) O 2 mixed oxides (MOX) have been
synthesised by DC magnetron sputtering. The samples were characterised using x-ray …

Interaction of hydrogen with actinide dioxide (111) surfaces

JT Pegg, AE Shields, MT Storr, DO Scanlon… - The Journal of …, 2019 - pubs.aip.org
The interaction of atomic and molecular hydrogen with actinide dioxide (AnO 2, An= U, Np,
Pu)(111) surfaces has been investigated by DFT+ U, where noncollinear 3k …

First principle study of the physical properties of actinide oxides. A review

AY Galashev - Electrochemical Materials and Technologies. 2024. Vol …, 2024 - elar.urfu.ru
Reprocessing spent nuclear fuel creates the conditions for converting nuclear energy to a
clean and sustainable energy. Thermal conductors in reactors are molten salts, the safe use …