Modelling oxide thin films

Sayle, Dean C.; Catlow, C. Richard A.; Dulǎmiţǎ, Nicu; Healy, Matthew J. F.; Măicăneanu, Andrada; Slater, Ben; Watson, Graeme W.

doi:10.1080/08927020290030224

Cited by 25 publications

(32 citation statements)

References 56 publications

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“…These restrictions explain the limited number of papers investigating the deposition not only of TiO 2 and ZnO films but also of other oxide films by MD simulations [48][49][50]. In the work of Sayle et al [48] the authors employed three MD simulation methodologies to investigate the nucleation, growth and structure of oxides deposited on oxide substrates, showing that the substrate influences critically the structure of the deposited film, as well as the interfacial ion densities and various epitaxial relationships. Hasnaoui et al [49] investigated the oxidation of aluminium single crystal using MD with dynamic charge transfer between atoms.…”

Section: Introductionmentioning

confidence: 98%

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

Baguer

Georgieva

Calderín

et al. 2009

Journal of Crystal Growth

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Section: Introductionmentioning

confidence: 98%

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

Baguer

Georgieva

Calderín

et al. 2009

Journal of Crystal Growth

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“…This allows to study larger system sizes (18 nm square surface areas [43] or tens of thousands of atoms [44])…”

Section: Interatomic Potentials and First Principles Studies Of Bulk mentioning

confidence: 99%

Structure and properties of cerium oxides in bulk and nanoparticulate forms

Gangopadhyay

Frolov

Masunov

et al. 2014

Journal of Alloys and Compounds

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“…In the present paper (semi-infinite media), the function gðxÞ does not vary with the interfacial material system size (as it would be the case for thin films, for example) since we are not accounting for interfaces interactions. The structural mismatch at the interface is usually defined as (Romanov et al, 1998, Sayle et al, 2002 …”

Section: Interfacial Kinematicsmentioning

confidence: 99%

From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses

Dingreville

Hallil

Berbenni

2014

Journal of the Mechanics and Physics of Solids

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a b s t r a c tThe equilibrium of coherent and incoherent mismatched interfaces is reformulated in the context of continuum mechanics based on the Gibbs dividing surface concept. Two surface stresses are introduced: a coherent surface stress and an incoherent surface stress, as well as a transverse excess strain. The coherent surface stress and the transverse excess strain represent the thermodynamic driving forces of stretching the interface while the incoherent surface stress represents the driving force of stretching one crystal while holding the other fixed and thereby altering the structure of the interface. These three quantities fully characterize the elastic behavior of coherent and incoherent interfaces as a function of the in-plane strain, the transverse stress and the mismatch strain. The isotropic case is developed in detail and particular attention is paid to the case of interfacial thermo-elasticity. This exercise provides an insight on the physical significance of the interfacial elastic constants introduced in the formulation and illustrates the obvious coupling between the interface structure and its associated thermodynamics quantities. Finally, an example based on atomistic simulations of Cu/Cu 2 O interfaces is given to demonstrate the relevance of the generalized interfacial formulation and to emphasize the dependence of the interfacial thermodynamic quantities on the incoherency strain with an actual material system.

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Modelling oxide thin films

Cited by 25 publications

References 56 publications

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

Structure and properties of cerium oxides in bulk and nanoparticulate forms

From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses

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