Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes

S. Sarker; D. Isheim; G. King; Q. An; D. Chandra; S. I. Morozov; K. Page; J. N. Wermer; D. N. Seidman; M. Dolan

doi:10.1038/s41598-018-24433-9

Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes

S. Sarker^*, D. Isheim, G. King, Q. An, D. Chandra, S. I. Morozov, K. Page, J. N. Wermer, D. N. Seidman, M. Dolan

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Crystalline Pd/Pd-Ag membranes are widely used for hydrogen separation from CO₂ and other gases in power generation applications. To substitute these high cost noble metal alloy membranes, the Ni-Nb-Zr amorphous alloys are being developed that exhibit relatively high permeability of hydrogen between 200-400 °C. Atom probe tomography (APT) experiments performed on these ribbons revealed nm-scale Nb-rich and Zr-rich regions (clusters) embedded in a ternary matrix, indicating phase separation within the Ni-Nb-Zr amorphous alloy. Density functional theory (DFT) simulations have predicted that these clusters are composed of icosahedral coordination polyhedra. The interatomic distances and correlation lengths of the short range order of these alloys were determined by neutron total scattering which match well with our DFT based molecular dynamics (DFT-MD) simulations.

Original language	English (US)
Article number	6084
Journal	Scientific reports
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41598-018-24433-9
State	Published - Dec 1 2018

Funding

This program was supported by the DOE-NNSA (US DE-NA0002004). This work has benefited from the use of HIPD at the Lujan Center at Los Alamos Neutron Science Center, funded by DOE Office of Basic Energy Sciences (DE-AC52-06NA25396). Atom-probe tomography was performed at the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph at NUCAPT was purchased and upgraded with funding from NSF-MRI (DMR-0420532) and ONR-DURIP (N00014-0400798, N00014-0610539, N00014-0910781) grants. Instrumentation at NUCAPT was supported by the Initiative for Sustainability and Energy at Northwestern University (ISEN). This work made use of the EPIC facility of the NUANCE Center at Northwestern University. NUCAPT and NUANCE received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205) and the MRSEC program (NSF DMR-1121262) through Northwestern’s Materials Research Center. NUANCE received support the International Institute for Nanotechnology (IIN); the Keck Foundation; and the State of Illinois, through the IIN. Q. A. was supported by the U.S. NRC with Grant No. NRC-HQ-84-15-G-0028.

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title = "Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes",

abstract = "Crystalline Pd/Pd-Ag membranes are widely used for hydrogen separation from CO2 and other gases in power generation applications. To substitute these high cost noble metal alloy membranes, the Ni-Nb-Zr amorphous alloys are being developed that exhibit relatively high permeability of hydrogen between 200-400 °C. Atom probe tomography (APT) experiments performed on these ribbons revealed nm-scale Nb-rich and Zr-rich regions (clusters) embedded in a ternary matrix, indicating phase separation within the Ni-Nb-Zr amorphous alloy. Density functional theory (DFT) simulations have predicted that these clusters are composed of icosahedral coordination polyhedra. The interatomic distances and correlation lengths of the short range order of these alloys were determined by neutron total scattering which match well with our DFT based molecular dynamics (DFT-MD) simulations.",

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AU - Isheim, D.

AU - King, G.

AU - An, Q.

AU - Chandra, D.

AU - Morozov, S. I.

AU - Page, K.

AU - Wermer, J. N.

AU - Seidman, D. N.

AU - Dolan, M.

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AB - Crystalline Pd/Pd-Ag membranes are widely used for hydrogen separation from CO2 and other gases in power generation applications. To substitute these high cost noble metal alloy membranes, the Ni-Nb-Zr amorphous alloys are being developed that exhibit relatively high permeability of hydrogen between 200-400 °C. Atom probe tomography (APT) experiments performed on these ribbons revealed nm-scale Nb-rich and Zr-rich regions (clusters) embedded in a ternary matrix, indicating phase separation within the Ni-Nb-Zr amorphous alloy. Density functional theory (DFT) simulations have predicted that these clusters are composed of icosahedral coordination polyhedra. The interatomic distances and correlation lengths of the short range order of these alloys were determined by neutron total scattering which match well with our DFT based molecular dynamics (DFT-MD) simulations.

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Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes

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