Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/730
Title: Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model
Authors: Mehendale, S
Marathe, Madhura
Girard, Y
Repain, V
Chacon, C
Lagoute, J
Rousset, S
Narasimhan, Shobhana
Keywords: Scanning-Tunneling-Microscopy
Metal-Metal Interfaces
Surface Reconstructions
Ru(0001) Surface
Phase-Transition
Au(111) Surface
Films
Pt(111)
Submonolayer
Growth
Issue Date: 2011
Publisher: American Physical Society
Citation: Physical Review B 84(19), 195458-(1-9) (2011)
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.
URI: http://hdl.handle.net/10572/730
Other Identifiers: 1098-0121
Appears in Collections:Research Articles (Shobhana Narasimhan)

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