Strain dependence for microscopic growth parameters for Ag on Ag(100)

Rätsch, Christian

doi:10.1103/physrevb.83.153406

Cited by 9 publications

(8 citation statements)

References 25 publications

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“…For example, in thin film growth, lattice mismatches lead to strains and eventually different film morphologies 15 . The effect of externally applied strain has also been shown to enhance the rate of material dissolution and the formation of etch pits 16 , modify the diffusion rate of impurities in nanowires 17 , and qualitatively change the behavior of both atom detachment from a step, and dimer dissociation of Ag on an Ag(100) surface 18 . Another source of strain that is commonly discounted in kMC simulations is thermal expansion: the rate catalog is often based on defect properties calculated in a constant volume ensemble, using the lattice parameter computed at T = 0 K 19,20 .…”

Section: Introductionmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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We present a method for efficiently recomputing rates in a kinetic Monte Carlo simulation when the existing rate catalog is modified by the presence of a strain field. We use the concept of the dipole tensor to estimate the changes in the kinetic barriers that comprise the catalog, thereby obviating the need for recomputing it from scratch. The underlying assumptions in the method are that linear elasticity is valid, and that the topology of the underlying potential energy surface (and consequently, the fundamental structure of the rate catalog) is not changed by the strain field. As a simple test case, we apply the method to a single vacancy in zirconium diffusing in the strain field of a dislocation, and discuss the consequences of the assumptions on simulating more complex materials.

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Section: Introductionmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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“…> 0 means tensile strain, and < 0 compressive strain. In these studies, d typically varies linearly and increases monotonically with increasing over the explored range, [35][36][37][38] although distinct behavior can occasionally occur on some surfaces. 39,40 Our DFT analysis for Pb on Bi2Te3(111) shows that d is not a monotonic function of in the small-regime and has a cusp-like minimum at c ≈ +0.8%, in contrast to the typical behavior on conventional metal or semiconductor surfaces, where the -dependent d is linear for = −1% to +1%.…”

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confidence: 98%

Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi₂Te₃

et al. 2016

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Heteroepitaxial structures based on Bi2Te3-type topological insulators (TIs) exhibit exotic quantum phenomena. For optimal characterization of these phenomena, it is desirable to control the interface structure during film growth on such TIs. In this process, adatom mobility is a key factor. We demonstrate that Pb mobility on the Bi2Te3(111) surface can be modified by the engineering local strain, ε, which is induced around the point-like defects intrinsically forming in the Bi2Te3(111) thin film grown on a Si(111)-7 × 7 substrate. Scanning tunneling microscopy observations of Pb adatom and cluster distributions and first-principles density functional theory (DFT) analyses of the adsorption energy and diffusion barrier Ed of Pb adatom on Bi2Te3(111) surface show a significant influence of ε. Surprisingly, Ed reveals a cusp-like dependence on ε due to a bifurcation in the position of the stable adsorption site at the critical tensile strain εc ≈ 0.8%. This constitutes a very different strain-dependence of diffusivity from all previous studies focusing on conventional metal or semiconductor surfaces. Kinetic Monte Carlo simulations of Pb deposition, diffusion, and irreversible aggregation incorporating the DFT results reveal adatom and cluster distributions compatible with our experimental observations.

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“…At the same time, research has suggested that the growth kinetics of heteroepitaxial thin-film systems can be strongly dependent on epitaxial strain. In both metal 15 16 and semiconductor 17 systems, the diffusion of adatoms can be strongly influenced by the surface strain. For instance, the activation energies for Ag self-diffusion can vary greatly depending on the strain state with considerably lower values being observed for diffusion on a strained, pseudomorphic Ag monolayer on Pt (111) (60 meV) as compared to unstrained Ag (111) surfaces (97 meV) 6 .…”

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Strain-induced growth instability and nanoscale surface patterning in perovskite thin films

Pandya

Damodaran

et al. 2016

Sci Rep

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Despite extensive studies on the effects of epitaxial strain on the evolution of the lattice and properties of materials, considerably less work has explored the impact of strain on growth dynamics. In this work, we demonstrate a growth-mode transition from 2D-step flow to self-organized, nanoscale 3D-island formation in PbZr0.2Ti0.8O3/SrRuO3/SrTiO3 (001) heterostructures as the kinetics of the growth process respond to the evolution of strain. With increasing heterostructure thickness and misfit dislocation formation at the buried interface, a periodic, modulated strain field is generated that alters the adatom binding energy and, in turn, leads to a kinetic instability that drives a transition from 2D growth to ordered, 3D-island formation. The results suggest that the periodically varying binding energy can lead to inhomogeneous adsorption kinetics causing preferential growth at certain sites. This, in conjunction with the presence of an Ehrlich-Schwoebel barrier, gives rise to long-range, periodically-ordered arrays of so-called “wedding cake” 3D nanostructures which self-assemble along the [100] and [010].

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Strain dependence for microscopic growth parameters for Ag on Ag(100)

Cited by 9 publications

References 25 publications

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi₂Te₃

Strain-induced growth instability and nanoscale surface patterning in perovskite thin films

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Strain dependence for microscopic growth parameters for Ag on Ag(100)

Cited by 9 publications

References 25 publications

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi2Te3

Strain-induced growth instability and nanoscale surface patterning in perovskite thin films

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Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi₂Te₃