A molecular dynamics study on stress generation during thin film growth

Zhou, Xuyang; Yu, Xiaoxiang; Jacobson, David; Thompson, Gregory B.

doi:10.1016/j.apsusc.2018.09.253

Cited by 33 publications

(25 citation statements)

References 91 publications

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“…In reality, island shapes are more complex than those modelled in Ref. [96], e.g., convex surface profiles form between the island center and the substrate (see Figs. 4.4 and 4.5).…”

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 96%

“…Zhou et al [96] investigated stress generation during island coalescence with molecular dynamics simulations, and found that the stress magnitude is strongly influenced by the shape of coalescing islands. In their simulations, atoms are deposited onto a pre-structured substrate with islands, which are separated by a gap that is too large for GB zipping to occur without deposition.…”

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 99%

“…Simulations of the stress evolution due to coalescence in case of a polycrystalline film are presented in Fig. 4.6(b) for different surface morphologies, [96] where the contact area is decreased/the island gap increased by decreasing the island wallto-substrate surface angle from 90° (perpendicular edge) to 58° (shallow groove).…”

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 99%

“…Insets show surface morphologies of #1 through #3 before deposition. Reprinted with permission fromRef [96]…”

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confidence: 99%

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Thin metal films on weakly-interacting substrates : Nanoscale growth dynamics, stress generation, and morphology manipulation

Jamnig

2020

Linköping Studies in Science and Technology. Dissertations

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Vapor-based growth of thin metal films with controlled morphology on weaklyinteracting substrates (WIS), including oxides and van der Waals materials, is essential for the fabrication of multifunctional metal contacts in a wide array of optoelectronic devices. Achieving this entails a great challenge, since weak film/substrate interactions yield a pronounced and uncontrolled 3D morphology. Moreover, the far-from-equilibrium nature of vapor-based film growth often leads to generation of mechanical stress, which may further compromise device reliability and functionality. The objectives of this thesis are related to metal film growth on WIS and seek to: (i) contribute to the understanding of atomic-scale processes that control film morphological evolution; (ii) elucidate the dynamic competition between nanoscale processes that govern film stress generation and evolution; and (iii) develop methodologies for manipulating and controlling nanoscale film morphology between 2D and 3D. Investigations focus on magnetron sputter-deposited Ag and Cu films on SiO2 and amorphous carbon (a-C) substrates. Research is conducted by strategically combining of in situ and real-time film growth monitoring, ex situ chemical and (micro)-structural analysis, optical modelling, and deterministic growth simulations. Preface The present dissertation is the result of my doctoral studies carried out between 2016 and 2020 in the Physics and Properties of Nanostructures (PPNa) group at the

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“…In reality, island shapes are more complex than those modelled in Ref. [96], e.g., convex surface profiles form between the island center and the substrate (see Figs. 4.4 and 4.5).…”

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 96%

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 99%

Section: Fig 45: (A) Surface Profiles Of Islands Before (Dashed Linmentioning

confidence: 99%

“…Insets show surface morphologies of #1 through #3 before deposition. Reprinted with permission fromRef [96]…”

mentioning

confidence: 99%

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Thin metal films on weakly-interacting substrates : Nanoscale growth dynamics, stress generation, and morphology manipulation

Jamnig

2020

Linköping Studies in Science and Technology. Dissertations

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“…The over-deterministic method has shown its effectiveness. Amid numerical methods molecular dynamics (MD) simulation is widely considered the best technique for modelling of atomic scale fracture [6][7][8][9][10]. This method is applied for atomic scale analogue to the continuum fracture mechanics parameter, namely, stress intensity factors, T-stress and higher order terms.…”

Section: Introductionmentioning

confidence: 99%

Determination of Continuum Fracture Mechanics Parameters for Molecular Dynamics Simulations

Степанова¹,

Belova²,

Bronnikov³

2021

14th WCCM-ECCOMAS Congress

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This study is aimed at determination of continuum fracture mechanics parameters such as stress intensity factors, T-stress and higher-order terms, from molecular dynamics simulation performed for copper plate with narrow diamond-like crack. For this purpose, an embedded atom potential (EAM) available in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics (MD) software is utilized to accurately describe mixed-mode crack growth. The stresses calculated from MD method using the virial theorem are used for over-deterministic method for extracting stress intensity factors, T-stress and higherorder terms of Williams series expansion. It is shown that the algorithm of the over-deterministic method can be generalized for MD calculations and gives the reasonable value of continuum fracture mechanics parameters. The obtained value of stress intensity factors, T-stresses and higher order terms are compared with the theoretical values for an infinite plate with the central crack under Mode I loading and Mixed Mode loading conditions for several values of the mixity parameter which defines the type of Mixed Mode loading.

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Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data

Zhou

Kühbach

et al. 2022

Acta Materialia

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A molecular dynamics study on stress generation during thin film growth

Cited by 33 publications

References 91 publications

Thin metal films on weakly-interacting substrates : Nanoscale growth dynamics, stress generation, and morphology manipulation

Thin metal films on weakly-interacting substrates : Nanoscale growth dynamics, stress generation, and morphology manipulation

Determination of Continuum Fracture Mechanics Parameters for Molecular Dynamics Simulations

Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data

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