Fundamentals of energy storage from first principles simulations: Challenges and opportunities

PM Kowalski, T Bornhake, O Cheong… - Frontiers in Energy …, 2023 - frontiersin.org
Efficient electrochemical energy storage and conversion require high performance
electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation …

Rare-earth orthophosphates from atomistic simulations

Y Ji, PM Kowalski, P Kegler, N Huittinen… - Frontiers in …, 2019 - frontiersin.org
Lanthanide phosphates (LnPO 4) are considered as a potential nuclear waste form for
immobilization of Pu and minor actinides (Np, Am, and Cm). In that respect, in the recent …

New insights into phosphate based materials for the immobilisation of actinides

S Neumeier, Y Arinicheva, Y Ji, JM Heuser… - Radiochimica …, 2017 - degruyter.com
This paper focuses on major phosphate-based ceramic materials relevant for the
immobilisation of Pu, minor actinides, fission and activation products. Key points addressed …

Effect of annealing environment on the luminescence and structural properties of pure CePO4 and Tb: CePO4 nanowires

S Tripathi, Y Kumar, M Nand, R Jangir, J Bahadur… - Journal of …, 2023 - Elsevier
We present a detailed study on post synthesis annealing effects on luminescence as well as
electronic and structural properties of pure and Terbium doped (5 wt%) CePO 4 nanowires …

Solid solutions of monazites and xenotimes of lanthanides and plutonium: Atomistic model of crystal structures, point defects and mixing properties

NN Eremin, EI Marchenko, VG Petrov… - Computational Materials …, 2019 - Elsevier
We have calculated the structural and thermodynamic parameters for solid solutions of
lanthanides and plutonium monazites and xenotimes using the developed consistent set of …

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

PM Kowalski, Z He, O Cheong - Frontiers in Energy Research, 2021 - frontiersin.org
Li x FePO4 orthophosphates and fluorite-and pyrochlore-type zirconate materials are widely
considered as functional compounds in energy storage devices, either as electrode or solid …

Tuning the structure of cerium phosphate nanorods

L Allen, JA Davies-Jones, PR Davies, S King… - …, 2021 - pubs.rsc.org
The one-pot, shape selective synthesis of cerium phosphate nanorods has been explored
and developed to give nanoparticles with aspect ratios between 3–24.8. Studies of the …

Synthesis and characterization of intrinsically radiolabeled lanthanide phosphate nanoparticles toward biomedical and environmental applications

M Toro-González, DM Clifford, R Copping… - Journal of Nanoparticle …, 2018 - Springer
Lanthanide phosphate nanomaterials are appealing as multifunctional platforms for
biomedical applications because of their low toxicity, radiation resistance, and unique …

Exploring the high-pressure behaviour of polymorphs of AMO4 ternary oxides: crystal structure and physical properties

D Errandonea - Journal of Chemical Sciences, 2019 - Springer
AMO 4 ternary oxides are materials of fundamental and technological importance exhibiting
a large variety of functional properties. Members of this family of compounds have multiple …