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Thermal Contraction and Disordering of the Al(110) Surface
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Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreases with increasing temperature. Very shallow channels of oscillation for the second-layer atoms in the direction perpendicular to the surface support this anomalous contraction, and provide a novel mechanism for the formation of adatom-vacancy pairs, preliminary to the disordering and premelting transition. Such characteristic behavior originates in the free-electron-gas bonding at a loosely packed surface.
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“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [19]
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“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [19]
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Metadata
- Authors
- Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C.
- Affiliations
- Rutgers, The State University of New Jersey (US)
- University of Cambridge (GB)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1999-04-19
- Volume
- 82
- Issue
- 16
- Pages
- 3296-3299
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2156225033
- Cited by
- 1,255
- References
- 32
- Citations by year
- 2026: 98 · 2025: 97 · 2024: 106 · 2023: 106 · 2022: 88 · 2021: 118 · 2020: 81 · 2019: 80 · 2018: 68 · 2017: 73 · 2016: 50 · 2015: 45 · 2014: 43 · 2013: 32 · 2012: 29
- FWCI
- 32.61
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review Letters (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- ArTS Archivio della ricerca di Trieste (University of Trieste https://www.units.it/) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion, cc-by-nc-nd)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Surface and Thin Film Phenomena
- Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
- Keywords
- Al(110) surface, thermal contraction, negative thermal expansion, interlayer spacing, surface disordering
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