Related papers: Elucidating Interfacial Dynamics of Ti-Al Systems …
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The microstructure, mechanical properties and thermal stability of AlTiN and AlTiBN coatings grown by reactive high-power impulse magnetron sputtering (HiPIMS) have been analyzed as a function of Al/(Al+Ti) ratio, x, between 0.5 and 0.8.…
Thermal annealing is a widely used thin-film processing technique for modifying interfacial optical losses and electronic scattering in plasmonic materials. Here, we investigate how thermal annealing of gold thin films deposited on silicon…
This paper presents a review on the superplastic forming of Ti-6Al-4V alloy, which has been used to manufacture parts of complex shapes and geometries. This paper outlines the major work carried out on this front in the past three decades.…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Correlated transition metal oxides present exciting prospects as switches or memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem…
Additive manufacturing of Ti-6Al-4V alloy via laser powder-bed fusion leads to non-equilibrium $\alpha'$ martensitic microstructures, with high strength but poor ductility and toughness. These properties may be modified by heat treatments,…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Advanced nanodevices require high-precision machining of thin films using ultrafast lasers. However, thin-film fabrications cause variations in microstructure, crystallographic orientation, and residual stresses owing to coating conditions…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
Ti/Al multilayer thin films with precise thickness have been deposited using a combination of dc and rf magnetron sputtering techniques. Cross-sectional transmission electron microscopy (TEM) revealed unmixed fifteen parallel and alternate…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
We used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the…
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in Ni-Al-based superalloys. Specifically, we…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
Further property enhancement of alnico, an attractive near-term, non-rare-earth permanent magnet alloy system, primarily composed of Al, Ni, Co, and Fe, relies on improved morphology control and size refinement of its complex spinodally…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…
Aluminum-Copper (Al-Cu) alloys are essential materials for weight reduction critical structures in the aerospace and automotive industries, yet achieving their maximum ultrahigh-strength potential remains limited by nanoscale defect control…