Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-Ta-W”

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.

3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Probing multi-dimensional composition spaces in search of strong metallic alloys

Refractory complex concentrated alloys (RCCA) offer exceptionally high-temperature strength compared to pure metals and dilute alloys, but predictive theory for RCCA design is lacking. We present large-scale molecular Dynamics (MD) simulations of crystal plasticity to explore alloy compositions for maximum mechanical strength, focusing on Fe-Ta-W and Nb-Ta-Mo-W alloy families modeled with Embedded Atom Model (EAM) and Spectral Neighbor Analysis Potentials (SNAP). To efficiently guide the search for strong alloy compositions, we employ iterative optimization using Gaussian process regression. Many simulated RCCA compositions exhibit pronounced cocktail strengthening, with strengths surpassing their strongest constituent metal, tungsten. Contrary to expectations, the highest strength is found on binary edges of the RCCA composition space. Detailed analyses of atomistic simulations reveal that, similar to pure BCC metals, plastic response in RCCA is primarily governed by screw dislocations. However, at large strains, dislocation multiplication and interactions (Taylor hardening) become the dominant mechanisms contributing to RCCA strength.

Materials science↗
DOE OSTI2020

Materials Data on Ta2FeW by Materials Project

Ta2WFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Fe atom. The Ta–W bond length is 2.36 Å. The Ta–Fe bond length is 2.32 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe4W by Materials Project

TaWFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to three equivalent Ta, one W, and twelve Fe atoms. All Ta–Ta bond lengths are 2.96 Å. The Ta–W bond length is 2.89 Å. There are a spread of Ta–Fe bond distances ranging from 2.76–2.87 Å. W is bonded in a 7-coordinate geometry to one Ta and twelve Fe atoms. There are a spread of W–Fe bond distances ranging from 2.76–2.80 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6W3 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6W3 cuboctahedra, edges with six equivalent FeFe6W6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, three equivalent W, and six Fe atoms to form FeTa3Fe6W3 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeTa3Fe6W3 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗