First-principles calculations of iron-hydrogen reactions in silicon

First-principles calculations of interstitial boron in silicon

We perform first-principles total-energy calculations to identify the stable and metastable configurations of interstitial B in Si. We calculate formation energies and ionization levels for several equilibrium ionic configurations in different possible charge states. In all charge states the ground state consists of a B atom close to a substitutional site and a Si self-interstitial nearby. The ...

Heat transport in silicon from first-principles calculations

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacem...

Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods.

We present a computational study by density functional theory (DFT) of entire silicon nanorods with up to 1648 atoms without any periodicity or symmetry imposed. The nanorods have been selected to have varying aspect ratios and levels of surface passivation with hydrogen. The structures of the nanorods have been optimized using a density functional tight-binding approach, while energies and ele...

Hydrogen influence on diffusion in nickel from first-principles calculations

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage.

Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodyna...