Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces

Sayle, Dean C.; Catlow, C. Richard A.; Harding, John H.; Healy, Matthew J. F.; Măicăneanu, Andrada; Parker, S. C.; Slater, Ben; Watson, Graeme W.

doi:10.1039/b001094o

Cited by 23 publications

(27 citation statements)

References 39 publications

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“…It is also probable that, in this case, the film thickness is not sufficient to induce strain responsible for the formation of misfit dislocations at the interface. As shown in Figure , the MgO/CaO(001) interface shows cracks and islanding within the MgO thin film after the deposition of four MgO layers onto the CaO support. Lattice misfit between the two incommensurable materials was held accountable for the observed islands.…”

Section: Computational Studies Focused On Semi‐coherent Oxide/oxide Hmentioning

confidence: 95%

“…Sayle and co‐workers utilized complementary atomistic simulation methodologies for modeling the nucleation, growth, and structure of oxide interfaces and thin films. Specifically, three atomistic simulation methodologies for constructing models for thin film interfaces were developed: i) atom deposition, where the thin film is grown by sequentially depositing atoms onto a support material to obtain information on nucleation and growth mechanisms; ii) layer‐by‐layer growth, where monatomic layers of a material are successively deposited on top of a substrate surface; iii) cube‐on‐cube, whereby the thin film is placed directly on top of the substrate, before dynamical simulation and energy minimization . In this last method, one limitation is that the system is constrained so that respective counterions are on top of each other across the interface.…”

Section: Computational Studies Focused On Semi‐coherent Oxide/oxide Hmentioning

confidence: 99%

Section: Computational Studies Focused On Semi‐coherent Oxide/oxide Hmentioning

confidence: 99%

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Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations

Dholabhai

Uberuaga

2019

Advcd Theory and Sims

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Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi-coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi-coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Therefore, it is critical to understand the atomic-scale structure of semi-coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state-of-the-art experiments have reported emergent phenomena at semi-coherent oxide heterostructures, wherein misfit dislocations play a crucial role. However, their atomic-scale and nanoscale structure is not always discernable from experiments. Due to large system sizes, computational studies dedicated to examining misfit dislocations in semi-coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic-scale structure of misfit dislocations in semi-coherent oxide heterostructures and motivate future computational efforts.

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Section: Computational Studies Focused On Semi‐coherent Oxide/oxide Hmentioning

confidence: 95%

Section: Computational Studies Focused On Semi‐coherent Oxide/oxide Hmentioning

confidence: 99%

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Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations

Dholabhai

Uberuaga

2019

Advcd Theory and Sims

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“…This is because the fabrication of many novel materials requires the ability to exercise precise control over the growth of precipitates in a host material or in thin films on a host substrate or of precipitates in a host [2,3], in crystallisation processes [4], in preparation of nanoparticles [5,6], in isothermal austenite decomposition in nearly eutectoid steel [7], etc. Accordingly, also the theory itself has been discussed a lot (e.g.…”

Section: Introductionmentioning

confidence: 99%

Kinetic critical radius in nucleation and growth processes – Trapping effect

2010

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The critical nucleus size-above which nuclei grow, below dissolve-during diffusion controlled nucleation in binary solid-solid phase transformation process is calculated using kinetic Monte Carlo. If atomic jumps are slower in an A-rich nucleus than in the embedding B-rich matrix, the nucleus traps the A atoms approaching its surface. It has not enough time to eject A atoms before new ones arrive, even if it would be favourable thermodynamically. In this case the critical nucleus size can be even by an order of magnitude smaller than expected from equilibrium thermodynamics or without trapping.

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“…To our knowledge, this is the first atomistic model for the interface region between ionic conductor and insulator grains [19]. Metal-oxide interfaces and insulator-insulator oxide interfaces have been studied be-fore with slab models at density-functional theory level and with classical force-fields [21,22].…”

mentioning

confidence: 99%

Enhanced Conductivity at the Interface ofLi2O∶B2O3Nanocomposites: Atomistic Models

et al. 2007

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A theoretical investigation at density-functional level of Li ion conduction at the interfaces in Li 2 O:B 2 O 3 nanocomposites is presented. The structural disorder at the Li 2 O111:B 2 O 3 001 interface leads to reduced defect formation energies for Li vacancies and Frenkel defects compared to Li 2 O surfaces. The average activation energy for Li diffusion in the interface region is in the range of the values for Li 2 O. It is therefore concluded that the enhanced Li conductivity of Li 2 O:B 2 O 3 nanocomposites is mainly due to the increased defect concentration. DOI: 10.1103/PhysRevLett.99.145502 PACS numbers: 61.72.ÿy, 61.82.Rx, 66.30.Pa, 71.15.Mb In the last decade, ion diffusion in nanocrystalline ceramics has received considerable interest. Conductivity in ceramic oxides has been observed in single-phase systems as well as in composites of different components [1][2][3][4][5][6][7]. Nanocomposite materials often show enhanced conductivity compared to the single-phase ceramic oxides which is attractive with respect to possible applications in battery systems, fuel cells or sensors. In recent experiments, it has been observed that the conductivity in Several classical models have been employed to describe the enhanced ionic conductivity in composite materials. The continuum percolation model was used to describe the dependence of the dc conductivity of Li 2 O:B 2 O 3 nanocrystalline composites on the insulator concentration [1]. A brick-layer type percolation model treating both the micro-and the nanocrystalline composites on the same footing [4] is also able to reproduce the experimental results for the conductivity as a function of composition. In a recent investigation [5], a more sophisticated Voronoi approach was used. All these stochastic models do not explicitly take into account the structure of the nanoparticles and of their surfaces. The aim of the present study was to investigate the effect of the atomic structure in the interface region on the ion mobility. We have developed atomistic models of the Li 2 O:B 2 O 3 nanocomposite based on periodic slabs. Investigations were performed to clarify whether the observed enhancement of Li conductivity in the Li 2 O:B 2 O 3 interface is due to a higher defect concentration (thermodynamically controlled) or to smaller activation barriers for local hopping processes (kinetically controlled). Models as proposed in the present study allow a direct simulation of the defect formation and mobility at atomic scale without any experimental input. They can give insight into the local bonding situation at the interface which is difficult to obtain from experiments.We have modeled Thus with the present combination of surface supercells, the lattice mismatch is only 1.3%. It is assumed that the nanoparticles can adjust their structure to minimize surface stress. Therefore the interlayer distance Z and the common surface lattice parameters a b were optimized [16]. Our model is infinite in two dimensions but nonperiodic in the direction of the surface normal. The a...

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Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces

Cited by 23 publications

References 39 publications

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations

Kinetic critical radius in nucleation and growth processes – Trapping effect

Enhanced Conductivity at the Interface ofLi2O∶B2O3Nanocomposites: Atomistic Models

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