Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Density functional”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Density Functional Theory Analysis of Candidate Tritium Permeation Barriers for Vanadium Alloys as a Fusion Structural Material

Vanadium alloys are being considered as a candidate structural material for the breeder blanket component of future fusion reactors due to their good thermal conductivity, low activation, and chemical compatibility with FLiBe. However, vanadium has a high hydrogen solubility, resulting in hydrogen diffusion and trapping in the vanadium structural alloy and lower than expected tritium breeding ratios. To mitigate the permeation of hydrogen into the structural alloy, a tritium permeation barrier will be coated onto the vanadium alloy. Multiple materials have been proposed as candidate tritium permeation barriers, but the extent to which each of these materials impacts hydrogen diffusion and trapping is still unknown. In this project, we perform atomic-scale calculations to narrow down the list of potential tritium permeation barrier candidates and to understand the mechanisms through which hydrogen diffusion is affected in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Density Functional Theory Solute-Dislocation Interactions

DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.

Trinkle, Dallas↗
DOE OSTI2021

Density Functional Theory Solute-Dislocation Interactions

DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.

Trinkle, Dallas↗
DOE OSTI2021

Density Functional Theory Solute-Dislocation Interactions

DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.

Trinkle, Dallas↗
DOE OSTI2023

A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphitea

In the event of a nuclear accident, fission products may be released into the environment. The release of 131 I is of particular concern to human health. Iodine can be captured using a number of materials and frequently, this is accomplished with activated carbon impregnated with organic bases. Previous studies have used DFT and the graphite (0001) surface as a surrogate for adsorption, those studies focus on the species I • , I 2 , and CH 3 I. In this work we perform an ab initio study of the adsorption onto the surface of a graphite sheet of I 2 , CH 3 I, and inorganic acidic iodine species (HI, HOI, HIO 2 , and HIO 3 ), which were selected to examine the possible effect of oxidation state on adsorption. The PBE exchange-correlation functional with D3 dispersion was employed. It was found that for molecular iodine, the iodine atoms tended to either situate above the center of a hexagonal site on the graphite or directly atop a carbon atom with the lighter components resting closer to the graphite. For each species the relative binding energies spanned the range of 21–33 kJ mol -1 and graphite-iodine distance was in the range of 3.52–3.93 Å. In all cases we found no significant charge transfer between the iodine species and the graphite, thus we conclude that all the iodine species studied undergo strong physisorption to the graphite.

Ritzmann, Andrew M.↗
DOE OSTI2020

Replication Data for: Density Functional Theory Investigation of Oxidation Intermediates on Gold and Gold-Silver Surfaces

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Standardized Pearson type 3 density function area tables

Tables constituting extension of similar tables published in 1936 are presented in report form. Single and triple parameter gamma functions are discussed. Report tables should interest persons concerned with development and use of numerical analysis and evaluation methods.

Cohen, A. C.↗
NASA NTRS1985

On the probability density function of the squared envelope of a sum of random phase vectors

Weber et al. (1980) have found that a generic problem arises in the study of multiuser FHMA/MFSK systems. According to this problem, the presence of the other channel users acts as interference to reception of the desired user's transmission. The present investigation is concerned with a recursive solution in which the recursion parameter is the number of vectors in the sum. A mathematical characterization of such a solution is presented, taking into account the simple two-vector case in which a well-known closed form result is possible. Some numerical results are also discussed. It is pointed out that the considered recursive solution provides a break in the bottleneck associated with the exact computation of the error probability performance of multiuser FHMA/MFSK systems and single access MFSK systems corrupted by multitone jamming.

Simon, M. K.↗
NASA NTRS1994

Fine structure of transient waves in a random medium: The correlation and spectral density functions

This is essentially a progress report on a theoretical investigation of the propagation of transient waves in a random medium. The emphasis in this study is on applications to sonic-boom propagation, particularly as regards the effect of atmospheric turbulence on the sonic-boom waveform. The analysis is general, however, and is applicable to other types of waves besides sonic-boom waves. The phenomenon of primary concern in this investigation is the fine structure of the wave. A figure is used to illustrate what is meant by finestructure.

Wenzel, Alan R.↗