Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study
Using first-principles calculations, site occupancy behaviors of transition elements in C15 NbCr2 Laves phase are systematically investigated. Elements Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements Zn, Pt, Re, Tc, Ir, V, Os, Rh, Ru, Ni, Co, Mn, Fe and Cu favor...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Belgrade, Technical Faculty, Bor
2017-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2017/1450-53391600020L.pdf |
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| Summary: | Using first-principles calculations, site occupancy behaviors of transition
elements in C15 NbCr2 Laves phase are systematically investigated. Elements
Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements
Zn, Pt, Re, Tc, Ir, V, Os, Rh, Ru, Ni, Co, Mn, Fe and Cu favor to occupy the
Cr site; whereas elements Mo, W, Pd and Au have weak site preference for Cr
or Nb site. The present calculations agree well with the available
experimental and previously calculated results. It was found that the site
occupancy behavior of transition elements in NbCr2 is mainly affected by the
radii of transition elements. The present calculations also propose the
correlation between the site preference energy and radii of transition
elements. |
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| ISSN: | 1450-5339 2217-7175 |