Phase decomposition influences significantly the mechanical properties of high entropy
alloys (HEAs). Prediction of the phase decomposition of HEA is greatly hindered by the …

Density functional theory (DFT)-based ab initio methods become standard research tools in
various research fields, including nuclear materials science. However, having strongly …

Efficient electrochemical energy storage and conversion require high performance
electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation …

We performed ab initio calculations of the cation antisite and anion Frenkel pair defect
formation energies for a series of pyrochlores. The obtained energies correlate well with the …

This paper focuses on major phosphate-based ceramic materials relevant for the
immobilisation of Pu, minor actinides, fission and activation products. Key points addressed …

This contribution presents a thermodynamic model revealing the mechanisms responsible
for separation of Heavy and Light Rare Earth (HREE and LREE) phosphates in natural …

Ability to perform a feasible and reliable computation of thermochemical properties of
chemically complex actinide-bearing materials would be of great importance for nuclear …

Transition metal oxides are widely used as cathode materials in rechargeable Li-ion
batteries. Here we test the performance of the parameter-free DFT+ U method for predicting …

Enthalpy of formation (ΔH° f) of single phase orthophosphate solid solutions La 1− x Ln x PO
4 (Ln= Eu, Gd; 0< x< 1) with monazite structure has been determined by high temperature …

Rare Earth Elements (REE) phosphates (monazite, xenotime, and rhabdophane) are critical
REE-bearing minerals typically formed in hydrothermal and magmatic ore deposits. The …