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Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model

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dc.contributor.author Mehendale, S
dc.contributor.author Marathe, Madhura
dc.contributor.author Girard, Y
dc.contributor.author Repain, V
dc.contributor.author Chacon, C
dc.contributor.author Lagoute, J
dc.contributor.author Rousset, S
dc.contributor.author Narasimhan, Shobhana
dc.date.accessioned 2012-03-22T06:16:48Z
dc.date.available 2012-03-22T06:16:48Z
dc.date.issued 2011
dc.identifier 1098-0121 en_US
dc.identifier.citation Physical Review B 84(19), 195458-(1-9) (2011) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/730
dc.description.abstract Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether these can be predicted and controlled: (i) We map the system onto a one-dimensional Frenkel-Kontorova model, and then obtain a simple criterion to determine whether or not the surface will reconstruct; this had earlier been done for homoepitaxial systems, but is here generalized to the heteroepitaxial case. (ii) The two-dimensional Frenkel-Kontorova model is solved numerically by performing quenched molecular dynamics simulations. The necessary microscopic parameters are obtained by performing ab initio density functional theory calculations on the unreconstructed systems. The systems considered are overlayers of Fe, Co, Pt, Ag, Au, and Pb on a Ru(0001) substrate, as well as clean Ru(0001). The predictions of the two approaches agree with one another as well as with experiment. Both the presence and periodicity of the reconstruction are very sensitive to the value of “chemical potential” Γ. Accordingly, we suggest that Γ can be used to tune the periodicity so as to obtain a desired nanotemplate for subsequent growth of self-organized nanostructures. en_US
dc.description.uri http://dx.doi.org/10.1103/PhysRevB.84.195458 en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights © 2011 The American Physical Society en_US
dc.subject Scanning-Tunneling-Microscopy en_US
dc.subject Metal-Metal Interfaces en_US
dc.subject Surface Reconstructions en_US
dc.subject Ru(0001) Surface en_US
dc.subject Phase-Transition en_US
dc.subject Au(111) Surface en_US
dc.subject Films en_US
dc.subject Pt(111) en_US
dc.subject Submonolayer en_US
dc.subject Growth en_US
dc.title Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model en_US
dc.type Article en_US


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