DSpace Repository

A model for the thermal expansion of Ag(111) and other metal surfaces

Show simple item record

dc.contributor.author Narasimhan, Shobhana
dc.contributor.author Scheffler, Matthais
dc.date.accessioned 2012-03-09T10:39:28Z
dc.date.available 2012-03-09T10:39:28Z
dc.date.issued 1997
dc.identifier 0942-9352 en_US
dc.identifier.citation Zeitschrift Fur Physikalische Chemie 202(1-2), 253-262 (1997) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/587
dc.description Open Access en_US
dc.description.abstract We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the direction normal to the surface, and within a quasiharmonic approximation in the plane of the surface. We apply this model to the Ag(111) and Al(111) surfaces, and find that our calculations reproduce the experimental observation of a large and anomalous increase in the surface thermal expansion of Ag(111) at high temperatures [1]. Surprisingly, we find that this increase can be attributed to a rapid softening of the in-plane phonon frequencies, rather than due to the anharmonicity of the out-of-plane surface phonon modes. This provides evidence for a new mechanism for the enhancement of surface anharmonicity. A comparison with Al(111) shows that the two surfaces behave quite differently, with no evidence for such anomalous behavior on Al(111). en_US
dc.description.uri http://dx.doi.org/10.1524/zpch.1997.202.Part_1_2.253 en_US
dc.language.iso en en_US
dc.publisher R Oldenbourg Verlag en_US
dc.rights © 1997 R Oldenbourg Verlag en_US
dc.subject thermal expansion en_US
dc.subject surface en_US
dc.subject phonons en_US
dc.subject silver en_US
dc.subject density functional theory en_US
dc.subject Au(111) Surface en_US
dc.subject Anharmonicity en_US
dc.subject Relaxation en_US
dc.title A model for the thermal expansion of Ag(111) and other metal surfaces en_US
dc.type Article en_US


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search DSpace


Advanced Search

Browse

My Account