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Title:

Formation energies, electronic properties and elemental diffusion of Cu–Cr–Nb (GRCop) alloys

Document type:
Zeitschriftenaufsatz
Author(s):
S. Thomas, S. Yazdanparast, O. Hildreth, M.A. Zaeem
Abstract:
Electronic structure calculations with Hubbard U correction are completed to investigate the formation energies, electronic properties and elemental diffusion of Cu–Cr–Nb (GRCop) alloy. GRCop has a higher formation energy (−0.213 eV/atom) compared to Cu (0.031 eV/atom) due to the different atomic radii and locations of Cr and Nb atoms in the Cu matrix. The charge distribution associated with Cr and Nb is more likely to change during the synthesis of GRCop-42 due to the disparity in oxidation sta...     »
Keywords:
GRCop alloy XRD Formation energies Electronic properties Self-diffusion DFT calculations
Journal title:
Physica B: Condensed Matter, 413909 In Press, Journal Pre-proof 2022-04
Year:
2022
Year / month:
2022-04
Quarter:
2. Quartal
Month:
Apr
Language:
en
Fulltext / DOI:
doi:10.1016/j.physb.2022.413909
WWW:
https://www.sciencedirect.com/science/article/abs/pii/S0921452622002368
Publisher:
Elsevier B.V.
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