Generalised stacking fault energies of copper alloys - density functional theory calculations

Calculated stacking-fault energies of elemental metals.

Stacking Fault Energies of Tetrahedrally Coordinated Crystals

The energies of the intrinsic stacking fault in 20 tetrahedrally coordinated crystals, determined by electron microscopy from the widths of extended dislocations, range from a few mJ/m to 300 mJ/m. The reduced stacking fault energy (RSFE: stacking fault energy per bond perpendicular to the fault plane) has been found to have correlations with the effective charge, the charge redistribution inde...

Simple model of stacking-fault energies.

Density Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery

Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...