We present a theoretical study of molecular adsorption on defects on a MoS2 monolayer.
Based on Density Functional Theory, our calculations confirm that small inorganic …

With large-scale molecular dynamics simulations, we investigate shock response of He
nanobubbles in single crystal Cu. For sufficient bubble size or internal pressure, a prismatic …

A complete set of migration energies for a He atom moving inside the bulk of the bcc-W and
fcc-Cu crystals has been calculated in different configurations using the nudged elastic band …

An exhaustive analysis based on density functional theory (DFT) simulations of the
accumulation of several He atoms has been performed at the vicinity of a non-coherent W< …

The formation, binding and migration energetics of helium clusters inside a niobium crystal
have been analysed via ab initio simulations. The effect of placing several He atoms within …

Understanding the self-healing mechanisms of defects in nanocrystalline materials is of
particular importance for developing structural materials that can support the extended …

Cu-Nb layered nanocomposite system can be considered as a prototype system to
investigate stability of the fcc-bcc semicoherent metallic interfaces. Theoretical simulations …

We present a comprehensive density functional theory (DFT)-based study of different
aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between …

A systematic study based on density functional theory (DFT) simulations of the stability of
one He impurity atom at two different interfaces formed between the low-solubility W and Cu …

We have carried out a first-principles density functional theory investigation into the
migration of both a single interstitial He and an interstitial He-pair in Fe, Mo, W, Cu, Pd, and …