The paper considers a prototype atomistic model of an oxide film with a wüstite structure in
contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of …

We present a systematic methodology, built within the Open Knowledgebase of Interatomic
Models (OpenKIM) framework (https://openkim. org), for quantifying properties of grain …

A kinetic surface model is presented and used to explain the loading and desorption kinetics
of tritium retained in micrometre-sized tungsten (W) dust particles. The model describes the …

Density functional theory predicts clusters in the form of the C15 Laves phase to be the most
stable cluster of self-interstitials in iron at small sizes. The C15 clusters can form as a result …

Accurate empirical potentials for the simulation of magnetite Fe 3 O 4 and nickel-ferrite NiFe
2 O 4 spinel systems are of fundamental importance for understanding their structural …

The determination of three-dimensional structures (3D structures) is crucial for
understanding the correlation between the structural attributes of materials and their …

Despite being effective in unveiling the complicated nanostructure-property relation of
(HfNbTaZr) C high-entropy carbide (HEC), applications of atomistic simulations are …

This work investigated the effects of normal load, sliding speed and ambient temperature on
the tribological behaviors and mechanism of as-cast QT700–8 ductile irons. A high …

Molecular dynamics simulations are used to investigate the behaviour of D atoms at two
interfaces between beryllium (Be) and beryllium oxide (BeO). After relaxation of the …

Wüstite (FeO) has been extensively studied within the context of ironmaking metallurgy and
the recycling of industrial waste, owing to its crucial role in high-temperature systems that …