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Surface segregation energies in transition-metal alloys
Open accessAbstract
We present a database of $24\ifmmode\times\else\texttimes\fi{}24$ surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple trends are caused by crystal structure effects.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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Stamenkovic, V., Mun, B. S., Mayrhofer, K. J. J., Ross, P. N., Markovic, N. M., Rossmeisl, J., Greeley, J., & Nørskov, J. K. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200504386 · Cited by 2,109
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Metadata
- Authors
- Ruban, A. V., Skriver, H. L., & Nørskov, J. K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-06-15
- Volume
- 59
- Issue
- 24
- Pages
- 15990-16000
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2016355541
- Cited by
- 1,033
- References
- 1
- FWCI
- 41.32
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Ruban, A. V., Skriver, H. L., & Nørskov, J. K. (1999). Surface segregation energies in transition-metal alloys. Physical Review B. https://doi.org/10.1103/physrevb.59.15990
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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