Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb-multilayered nanocomposites using molecular dynamics.

This work elucidates the effect of interface orientation, loading mode, and crystallography on the deformation mechanisms of Cu-Nb-multilayered nanocomposites. Molecular dynamics simulations of deformation behavior of accumulative roll-bonded Cu-Nb-multilayered nanocomposites (MNCs) were performed at room temperature conditions and at a constant strain rate under iso-stress and iso-strain conditions. Interface deformation mechanisms involving nucleation of partial dislocation at the interface and gliding in the Cu layer were observed under iso-stress and iso-strain conditions. Uniaxial stress-strain curves were analyzed for tension and compression under iso-stress and iso-strain loading conditions. The stress-strain plots were explored to understand the elastic, yield, and post-yielding behavior of Cu-Nb MNCs. Under compression with interface orientation normal to the loading direction, twin nucleated via gliding of partial dislocations. Under tension in the iso-stress case, only slip-assisted deformation was observed. Conversely, the deformation behavior under compression and tension was via slip and twinning, respectively, for iso-strain conditions.

Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation-a first principles structural study.

The demand for hydrogen is increasing due to commercialization of fuel cells. Palladium (Pd)-based crystalline membranes have been used for separation of hydrogen from a mixture of gases in coal-based power generation process. However, very high cost of Pd has prompted to explore inexpensive alternative alloys. Amorphous Ni-Nb-Zr alloy membranes are promising cheaper alternatives which exhibit comparable hydrogen permeability to Pd membranes at nominal temperature of ~ 400 °C. Constant exposure to high temperature and hydrogen pressure may lead to changes in the local atomic structure and possible devitrification of membrane. It is critical to understand short-range order of these membranes in order to improve their hydrogen permeability and durability. Icosahedral clusters are the building blocks of amorphous material and hydrogen is expected to interact with them in various different ways. The density functional theory-based molecular dynamics (DFT-MD) approach is the best suited approach to study the local atomic structures for (Ni0.6Nb0.4)90Zr10 and (Ni0.6Nb0.4)70Zr30 amorphous membranes with the help of nearest neighbor distances and icosahedral cluster analysis. It can help predict the behavior of the membrane under extreme operating conditions. Three types of icosahedra (so called Ni-centered, Zr-centered, and Nb-centered) were identified in six different compositions in these amorphous alloys. Evolution of these icosahedra with temperature and in the presence of hydrogen gave an insight into the local structure of the membrane. Zr plays an important role in the formation of icosahedra. Hydrogen atoms interact with the icosahedra in three different ways. It is observed that H atoms did not show tendency to enter Ni-centered icosahedra leading to easier hydrogen diffusion outside the icosahedra. Hence, the more the number of Ni-centered icosahedra, the better the permeation properties of the alloy.