Inclusion of Experimental Information in First Principles Modeling of Materials

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe$_2$. The structural, vibrational and electronic properties of the models are found to be in agreement with experimental results. The method is general and can be extended to other complex materials.Comment: 11 pages, 8 PostScript figures, submitted to J. Phys.: Condens. Matter in honor of Mike Thorpe's 60th birthda

Nanoscale grains, high irreversibility field, and large critical current density as a function of high energy ball milling time in C-doped magnesium diboride

Magnesium diboride (MgB2) powder was mechanically alloyed by high energy ball milling with C to a composition of Mg(B0.95C0.05)2 and then sintered at 1000 C in a hot isostatic press. Milling times varied from 1 minute to 3000 minutes. Full C incorporation required only 30-60 min of milling. Grain size of sintered samples decreased with increased milling time to less than 30 nm for 20-50 hrs of milling. Milling had a weak detrimental effect on connectivity. Strong irreversibility field (H*) increase (from 13.3 T to 17.2 T at 4.2 K) due to increased milling time was observed and correlated linearly with inverse grain size (1/d). As a result, high field Jc benefited greatly from lengthy powder milling. Jc(8 T, 4.2 K) peaked at > 80,000 A/cm2 with 1200 min of milling compared with only ~ 26,000 A/cm2 for 60 min of milling. This non-compositional performance increase is attributed to grain refinement of the unsintered powder by milling, and to the probable suppression of grain growth by milling-induced MgO nano-dispersions.Comment: 12 pages, 11 figure

Hexagonal-based pyramid void defects in GaN and InGaN

We report a void defect in gallium nitride (GaN) and InGaN, revealed by aberration-corrected scanning transmission electron microscopy (STEM). The voids are pyramids with symmetric hexagonal {0001} base facets and {101¯1} side facets. Each pyramid void has a dislocation at the peak of the pyramid, which continues up along the [0001] growth direction to the surface. Some of the dislocations are hexagonal open core screw dislocations with {101¯0} side facets, varying lateral widths, and varying degrees of hexagonal symmetry. STEM electron energy loss spectroscopy spectrum imaging showed a large C concentration inside the void and on the void surfaces. There is also a larger C concentration in the GaN (or InGaN) below the void than above the void. We propose that inadvertent carbon deposition during metal organic chemical vapor deposition growth acts as a mask, stopping the GaN deposition locally, which in combination with lateral overgrowth, creates a void. Subsequent layers of GaN deposited around the C covered region create the overhanging {101¯1} facets, and the meeting of the six {101¯1} facets at the pyramid’s peak is not perfect, resulting in a dislocation

Numerical study of anharmonic vibrational decay in amorphous and paracrystalline silicon

The anharmonic decay rates of atomic vibrations in amorphous silicon (a-Si) and paracrystalline silicon (p-Si), containing small crystalline grains embedded in a disordered matrix, are calculated using realistic structural models. The models are 1000-atom four-coordinated networks relaxed to a local minimum of the Stillinger-Weber interatomic potential. The vibrational decay rates are calculated numerically by perturbation theory, taking into account cubic anharmonicity as the perturbation. The vibrational lifetimes for a-Si are found to be on picosecond time scales, in agreement with the previous perturbative and classical molecular dynamics calculations on a 216-atom model. The calculated decay rates for p-Si are similar to those of a-Si. No modes in p-Si reside entirely on the crystalline cluster, decoupled from the amorphous matrix. The localized modes with the largest (up to 59%) weight on the cluster decay primarily to two diffusons. The numerical results are discussed in relation to a recent suggestion by van der Voort et al. [Phys. Rev. B {\bf 62}, 8072 (2000)] that long vibrational relaxation inferred experimentally may be due to possible crystalline nanostructures in some types of a-Si.Comment: 9 two-column pages, 13 figure

A Reservoir Species for the Emerging Amphibian Pathogen Batrachochytrium dendrobatidis Thrives in a Landscape Decimated by Disease

Chytridiomycosis, a disease caused by the fungal pathogen Batrachochytrium dendrobatidis (Bd), is driving amphibian declines and extinctions in protected areas globally. The introduction of invasive reservoir species has been implicated in the spread of Bd but does not explain the appearance of the pathogen in remote protected areas. In the high elevation (>1500 m) Sierra Nevada of California, the native Pacific chorus frog, Pseudacris regilla, appears unaffected by chytridiomycosis while sympatric species experience catastrophic declines. We investigated whether P. regilla is a reservoir of Bd by comparing habitat occupancy before and after a major Bd outbreak and measuring infection in P. regilla in the field, monitoring susceptibility of P. regilla to Bd in the laboratory, examining tissues with histology to determine patterns of infection, and using an innovative soak technique to determine individual output of Bd zoospores in water. Pseudacris regilla persists at 100% of sites where a sympatric species has been extirpated from 72% in synchrony with a wave of Bd. In the laboratory, P. regilla carried loads of Bd as much as an order of magnitude higher than loads found lethal to sympatric species. Histology shows heavy Bd infection in patchy areas next to normal skin, a possible mechanism for tolerance. The soak technique was 77.8% effective at detecting Bd in water and showed an average output of 68 zoospores per minute per individual. The results of this study suggest P. regilla should act as a Bd reservoir and provide evidence of a tolerance mechanism in a reservoir species