Cited by 1,255Thermodynamic and Structural Properties of Metals and AlloysSurface and Thin Film PhenomenaThermal Expansion and Ionic Conductivity

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Thermal Contraction and Disordering of the Al(110) Surface

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Marzari, Nicola, Vanderbilt, David, De Vita, Alessandro, Payne, M. C.·1999·Physical Review Letters

DOI 10.1103/physrevlett.82.3296

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Abstract

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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Authors: Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C.
Affiliations: Rutgers, The State University of New Jersey (US)
University of Cambridge (GB)
ORCID: Marzari, Nicola
Vanderbilt, David
Payne, M. C.
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
DOI: 10.1103/physrevlett.82.3296
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
Licence: link.aps.org/licenses/aps-default-license (vor)
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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Thermal Contraction and Disordering of the Al(110) Surface

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