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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Here, the Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase Equilibria Infrastructure) with the presently implemented capability of modeling site fraction based on Wyckoff positions. The five- and three-sublattice models are used to model the topologically close pack (TCP) μ-Nb 7 Ni 6 and δ-NbNi 3 phases according to their Wyckoff positions. The inputs for CALPHAD-based thermodynamic modeling include the thermochemical data as a function of temperature predicted by first-principles and phonon calculations based on density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations, together with phase equilibrium and site fraction data in the literature. In addition to phase diagram and thermodynamic properties, the CALPHAD-based predictions of site fractions of Nb in μ-Nb 7 Ni 6 agree well with experimental data. Furthermore, the UQ estimation using the Markov Chain Monte Carlo (MCMC) method as implemented in ESPEI is applied to study the uncertainty of site fraction in μ-Nb 7 Ni 6 and enthalpy of mixing (ΔH mix ) in liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen equivalent NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.62 Å) Nb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NiNb4Ni8 cuboctahedra, corners with eight equivalent NbNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve equivalent NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.66 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with sixteen NiNb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.72 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ni by Materials Project

Nb5Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to six equivalent Nb and three equivalent Ni atoms. There are three shorter (2.72 Å) and three longer (3.09 Å) Nb–Nb bond lengths. All Nb–Ni bond lengths are 2.63 Å. In the second Nb site, Nb is bonded in a 4-coordinate geometry to twelve Nb and two equivalent Ni atoms. There are four shorter (3.11 Å) and four longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Ni bond lengths are 3.10 Å. Ni is bonded to twelve Nb atoms to form distorted face-sharing NiNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.54 Å) and six longer (2.93 Å) Nb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Nb and eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ni by Materials Project

Nb3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m 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 eight equivalent Nb and six equivalent Ni atoms. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ni bond lengths are 3.21 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ni atoms. All Nb–Ni bond lengths are 2.78 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ni by Materials Project

Nb3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to eight equivalent Nb and four equivalent Ni atoms to form NbNb8Ni4 cuboctahedra that share corners with twelve equivalent NbNb8Ni4 cuboctahedra, edges with eight equivalent NiNb12 cuboctahedra, edges with sixteen equivalent NbNb8Ni4 cuboctahedra, faces with four equivalent NiNb12 cuboctahedra, and faces with fourteen equivalent NbNb8Ni4 cuboctahedra. All Nb–Nb bond lengths are 2.86 Å. All Nb–Ni bond lengths are 2.86 Å. Ni is bonded to twelve equivalent Nb atoms to form NiNb12 cuboctahedra that share corners with twelve equivalent NiNb12 cuboctahedra, edges with twenty-four equivalent NbNb8Ni4 cuboctahedra, faces with six equivalent NiNb12 cuboctahedra, and faces with twelve equivalent NbNb8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi by Materials Project

NiNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.11 Å. All Nb–Ni bond lengths are 2.69 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. All Nb–Ni bond lengths are 2.67 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Nb bond lengths are 2.83 Å. All Nb–Ni bond lengths are 2.77 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Ni atoms. All Nb–Ni bond lengths are 2.78 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.73–2.96 Å. In the sixth Nb site, Nb is bonded in a 9-coordinate geometry to seven Nb and nine equivalent Ni atoms. There are three shorter (2.85 Å) and three longer (2.92 Å) Nb–Nb bond lengths. There are three shorter (2.85 Å) and six longer (3.02 Å) Nb–Ni bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb8Ni4 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb8Ni4 cuboctahedra. All Nb–Ni bond lengths are 2.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Nb and four equivalent Ni atoms to form distorted NiNb8Ni4 cuboctahedra that share corners with two equivalent NbNb6Ni6 cuboctahedra, corners with thirteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, faces with three equivalent NbNb6Ni6 cuboctahedra, and faces with ten equivalent NiNb8Ni4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb8Ni4 cuboctahedra, edges with five NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb7Ni5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb7Ni5 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb7Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Ni7 by Materials Project

Ni7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. There are three shorter (2.74 Å) and three longer (2.83 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.71–2.99 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to eight Nb and six equivalent Ni atoms. The Nb–Nb bond length is 2.61 Å. All Nb–Ni bond lengths are 2.68 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb7Ni5 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb7Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb6Ni6 cuboctahedra, edges with five equivalent NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb6Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi2 by Materials Project

Ni2Nb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Ni atoms. All Nb–Nb bond lengths are 2.93 Å. All Nb–Ni bond lengths are 2.81 Å. Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi2 by Materials Project

Ni2Nb is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. There are three shorter (2.91 Å) and one longer (3.06 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.75–2.84 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. The Nb–Nb bond length is 3.01 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.91 Å. There are a spread of Nb–Ni bond distances ranging from 2.78–2.83 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Nb and six Ni atoms to form a mixture of corner, edge, and face-sharing NiNb6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗