In this study, the alloying effects of Sc, Ni and Zn elements on both Al (001)/TiB 2 (0001) and
Al (111)/TiB 2 (0001) interfaces were assessed using first-principles calculations. The most …

Driven by our previous experimental findings, we have performed ab-initio simulations to
investigate the mechanical properties of and vacancy-interface-helium interaction at Zr-Nb …

A first principles characterization has been conducted, in order to inspect the gas sensing
mechanism of penta-PtX 2 (X= P, As) monolayer, for carbon monoxide (CO), carbon dioxide …

Helium can cause segregation of solute atoms in the material, and in turn, the segregated
solute atoms will have a great influence on the behavior of helium. Studying the behavior of …

The adhesion, stability, electronic structure, and ductility of Al/TiC interfaces with Al, Ti, and
C vacancies (Al v, C v and Ti v) are investigated using first-principles calculations. The …

Nanostructured materials are essential building blocks for the fabrication of new devices for
energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications …

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< …

One dimensional heterostructure nanowires (NWs) have attracted a large attention due to
the possibility of easily tuning their energy gap, a useful property for application to next …

In this paper, we report on ab initio simulations results focused on completing a thorough
energetic, structural, charge and mobility analysis of the synergistic behaviour of diverse …

In this paper, the crystal geometry, electronic structure, lattice vibration, Infrared and Raman
spectra of ternary layered borides M3AlB2 (M= Ti, Zr, Hf, Ta) are studied by using first …