Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “KBi”

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.

8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBi by Materials Project

KBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.64–3.91 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.67–4.13 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.07 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PS3)2 by Materials Project

KBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.69 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PO3)4 by Materials Project

KBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PSe3)2 by Materials Project

KBi(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.82 Å. Bi1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.87–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PSe3)2 by Materials Project

KBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.52 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.86–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(WO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Tape/head interface study

Existing high energy tapes, high track density heads, and transport guidance techniques were evaluated and characterized to enable these technologies to be employed in future spacecraft recorders with high confidence. The results of these study efforts demonstrated tracking accuracy tape and head density that will support spacecraft recorders with data rates of a minimum of 150 Mbps and storage capacities ranging from 10 to the 10th to 10 to the 11th bits. Seven high energy tapes of either .25 in width, 1.00 in width, or both, were tested. All tapes were tested at the same speed (30 ips) and the same packing density (33 KBI). The performance of all 1 in tapes was considered superior.

Source record↗