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A novel potential: the interlayer potential for the fcc (111) plane family
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 4, 045001- p.Article in journal (Refereed) Published
Abstract [en]

We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen-Mobius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (gamma(sf)) and the surface energy (gamma(s)) of five metals: Al, Ni, Cu, Ag and Au. The predicted gamma(sf) and gamma(s) values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals.

Place, publisher, year, edition, pages
2012. Vol. 24, no 4, 045001- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-169098DOI: 10.1088/0953-8984/24/4/045001ISI: 000299326100002OAI: oai:DiVA.org:uu-169098DiVA: diva2:506065
Available from: 2012-02-27 Created: 2012-02-23 Last updated: 2012-02-27Bibliographically approved

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Vitos, Levente
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