Stress domains in Si(111)/a-Si3N4 nanopixel: ten-million-atom molecular dynamics simulations on parallel computers

Parallel molecular dynamics simulations are performed to determine atomic-level stresses in Si(111)/Si(3)N4(0001) and Si(111)/a-Si3N4 nanopixels. Compared to the crystalline case, the stresses in amorphous Si3N4 are highly inhomogeneous in the plane of the interface. In silicon below the interface, for a 25 nm square mesa stress domains with triangular symmetry are observed, whereas for a rectangular, 54 nmx33 nm, mesa tensile stress domains ( approximately 300 A) are separated by Y-shaped compressive domain wall. Maximum stresses in the domains and domain walls are -2 GPa and +2 GPa, respectively.

Dislocation emission at the Silicon/Silicon nitride interface: A million atom molecular dynamics simulation on parallel computers

Mechanical behavior of the Si(111)/Si(3)N4(0001) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the (1; 1;1) plane of the silicon substrate with a speed of 500 (+/-100) m/s. Time evolution of the dislocation emission and nature of defects is studied.

Removal of Pb(II) ions from aqueous solution by adsorption using bael leaves (Aegle marmelos).

Biosorption of Pb(II) on bael leaves (Aegle marmelos) was investigated for the removal of Pb(II) from aqueous solution using different doses of adsorbent, initial pH, and contact time. The maximum Pb loading capacity of the bael leaves was 104 mg g(-1) at 50 mg L(-1) initial Pb(II) concentration at pH 5.1. SEM and FT-IR studies indicated that the adsorption of Pb(II) occurs inside the wall of the hollow tubes present in the bael leaves and carboxylic acid, thioester and sulphonamide groups are involved in the process. The sorption process was best described by pseudo second order kinetics. Among Freundlich and Langmuir isotherms, the latter had a better fit with the experimental data. The activation energy E(a) confirmed that the nature of adsorption was physisorption. Bael leaves can selectively remove Pb(II) in the presence of other metal ions. This was demonstrated by removing Pb from the effluent of exhausted batteries.

Simulations of atomic level stresses in systems of buried Ge /Si islands.

Stress distribution in laterally ordered arrays of coherent Ge islands on Si(001) buried in Si cap layers is examined using atomistic simulations. The obtained hydrostatic stress dependence on the spacer layer thickness shows a nearly linear inverse dependence, unlike the commonly used inverse cubic dependence derived in the framework of an isolated embedded force dipole source model. Additionally, the hydrostatic stress on the spacer surface is found to scale more closely with the area of the island rather than its volume as implicit in the use of the force dipole model.

Manipulation of gold nanoparticles in liquid environments using scanning force microscopy

Precise and controlled manipulation of individual gold nanoparticles (deposited on a Si/SiO2 surface) in liquid environments using the tip of a scanning force microscope is reported for the first time. Experiments were performed in deionized water and in ethanol as a prototype for an organic solvent. Analysis of the amplitude signal of the cantilever before and during manipulation reveals that the particles are pushed across the surface, similar to the manipulation of nanoparticles in air.