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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Relative phase stability of L1 2 and DO 22 /DO 23 structures in Al 3 Nb, Al 3 Zr and Al 3 V compounds

The relative stability of the different tri-aluminide (Al 3 M) phases in three binary systems (M = Zr, Nb and V) was assessed for their potential to form fine cubic L1 2 precipitates in additively manufactured alloys. Supersaturated thin films of Al-(8–30) at% M were sputtered and heat treated during in-situ x-ray diffraction (XRD) measurements to observe the temperature ranges of stability for each phase. As-sputtered films were then processed with laser tracks simulating additive manufacturing solidification conditions, and the formation of phases in the laser tracks was correlated with density functional theory (DFT) and nucleation rate calculations. We found that the metastable L1 2 structure is highly competitive with the stable DO 23 structure in the Al-Zr system, but much less stable than the DO 22 structure in the Al-Nb system, and both the DO 22 and Al 8 V 5 structure in the Al-V system. Furthermore, these experimental results were found to be in good agreement with the DFT and kinetic calculations, as we determined that the metastable L1 2 in Al-Zr only requires a small amount of undercooling to favor its nucleation over the stable DO 23 , suggesting additive manufacturing can be a viable pathway to develop Al-Zr alloys strengthened by a high volume fraction of L1 2 Al 3 Zr phase.

Perrin, Alice E. [Oak Ridge National Laboratory (O↗
DOE OSTI2020

Materials Data on NbAl3 by Materials Project

NbAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with six equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with twelve equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Al by Materials Project

Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.77–3.31 Å. There are two shorter (2.98 Å) and four longer (3.07 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.21 Å. There are a spread of Nb–Al bond distances ranging from 2.80–2.84 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to nine Nb and five Al atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Al bond distances ranging from 2.88–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Nb and four equivalent Al atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent AlNb10Al2 cuboctahedra, edges with two equivalent AlNb8Al4 cuboctahedra, and faces with four equivalent AlNb10Al2 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to ten Nb and two Al atoms to form AlNb10Al2 cuboctahedra that share corners with eleven AlNb8Al4 cuboctahedra, edges with three equivalent AlNb10Al2 cuboctahedra, and faces with seven AlNb8Al4 cuboctahedra. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Al by Materials Project

Nb3Al crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to ten equivalent Nb and four equivalent Al atoms. There are two shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.92 Å. Al is bonded to twelve equivalent Nb atoms to form a mixture of edge and face-sharing AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Al by Materials Project

Nb4Al crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and four equivalent Al atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Nb–Nb bond lengths. There are two shorter (2.80 Å) and two longer (3.16 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.83 Å) and two longer (2.90 Å) Nb–Nb bond lengths. Al is bonded to eight equivalent Nb and four equivalent Al atoms to form a mixture of distorted corner and face-sharing AlNb8Al4 cuboctahedra. All Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗