Nanoscience and Nanotechnology Commons^™

Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We use molecular dynamics with a first-principles-based force field and density functional theory to predict the atomic structure, energetics, and elastic properties of Si nanotubes. We find various low-energy and low-symmetry hollow structures with external diameters of about 1 nm. These are the most stable structures in this small-diameter regime reported so far and exhibit properties very different from the bulk. While the cohesive energies of the four most stable nanotubes reported here are similar (from 0.638 to 0.697 eV above bulk Si), they have disparate Young's moduli (from 72 to 123 GPa).

Development Of Nanostructure Based Corrosion-Barrier Coatings On Steel For Transmutation Applications, Biswajit Das

Transmutation Sciences Materials (TRP)

Advanced transmutation systems require structural materials that are able to withstand high neutron fluxes, high thermal cycling, and high resistance to chemical corrosion. The current candidate materials for such structures are ferritic and ferritic-martensitic steels due to their strong resistance to swelling, good microstructural stability under irradiation, and the retention of adequate ductility at typical reactor operating temperatures.

In parallel, lead-bismuth eutectic (LBE) has emerged as a potential spallation target material for efficient production of neutrons, as well as a coolant in the accelerator system. While LBE has excellent properties as a nuclear coolant, it is also highly corrosive to …