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  • 1.
    Almyras, Georgios
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Sangiovanni, Davide Giuseppe
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Ruhr Univ Bochum, Germany.
    Sarakinos, Kostas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Semi-Empirical Force-Field Model For The Ti1-XAlXN (0 ≤ x ≤ 1) System2019Ingår i: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 12, nr 2, artikel-id 215Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 x 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the models predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of approximate to 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 amp;lt; x amp;lt; 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.

  • 2.
    Elofsson, Viktor
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Almyras, Georgios
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Lu, B.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Boyd, Robert
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Plasma och beläggningsfysik. Linköpings universitet, Tekniska fakulteten.
    Sarakinos, Kostas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Atomic arrangement in immiscible Ag-Cu alloys synthesized far-from-equilibrium2016Ingår i: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 110, s. 114-121Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Physical attributes of multicomponent materials of a given chemical composition are determined by atomic arrangement at property-relevant length scales. A potential route to access a vast array of atomic configurations for material property tuning is by synthesis of multicomponent thin films using vapor fluxes with their deposition pattern modulated in the sub-monolayer regime. However, the applicability of this route for creating new functional materials is impeded by the fact that a fundamental understanding of the combined effect of sub-monolayer flux modulation, kinetics and thermodynamics on atomic arrangement is not available in the literature. Here we present a research strategy and verify its viability for addressing the aforementioned gap in knowledge. This strategy encompasses thin film synthesis using a route that generates multi-atomic fluxes with sub-monolayer resolution and precision over a wide range of experimental conditions, deterministic growth simulations and nanoscale micro structural probes. Investigations are focused on structure formation within the archetype immiscible Ag-Cu binary system, revealing that atomic arrangement at different length scales is governed by the arrival pattern of the film forming species, in conjunction with diffusion of near-surface Ag atoms to encapsulate 3D Cu islands growing on 2D Ag layers. The knowledge generated and the methodology presented herein provides the scientific foundation for tailoring atomic arrangement and physical properties in a wide range of miscible and immiscible multinary systems. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  • 3.
    Elofsson, Viktor
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Almyras, Georgios
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Lü, Bo
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Garbrecht, Magnus
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Boyd, Robert
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Plasma och beläggningsfysik. Linköpings universitet, Tekniska fakulteten.
    Sarakinos, Kostas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium2018Ingår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 123, nr 16Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate.

  • 4.
    Gervilla Palomar, Victor
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Almyras, Georgios
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Thunstrom, F.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Greene, Joseph E
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten. Univ Illinois, IL 61801 USA.
    Sarakinos, Kostas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Dynamics of 3D-island growth on weakly-interacting substrates2019Ingår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 488, s. 383-390Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The growth dynamics of faceted three-dimensional (3D) Ag islands on weakly-interacting substrates are investigated-using kinetic Monte Carlo (kMC) simulations and analytical modelling-with the objective of determining the critical top-layer radius R-c required to nucleate a new island layer as a function of temperature T, at a constant deposition rate. kMC shows that R-c decreases from 17.3 to 6.0 angstrom as T is increased at 25 K intervals, from 300 to 500 K. That is, a higher T promotes top-layer nucleation resulting in an increase in island height-to-radius aspect ratios. This explains experimental observations for film growth on weakly-interacting substrates, which are not consistent with classical homoepitaxial growth theory. In the latter case, higher temperatures yield lower top-layer nucleation rates and lead to a decrease in island aspect ratios. The kMC simulation results are corroborated by an analytical mean field model, in which R-c is estimated by calculating the steady-state adatom density on the island side facets and top layer as a function of T. The overall findings of this study constitute a first step toward developing rigorous theoretical models, which can be used to guide synthesis of metal nanostructures, and layers with controlled shape and morphology, on technologically important substrates, including two-dimensional crystals, for nanoelectronic and catalytic applications.

  • 5.
    Lü, Bo
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Almyras, Georgios
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Gervilla Palomar, Victor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Greene, Joseph E
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten. Univ Illinois, IL 61801 USA; Univ Illinois, IL 61801 USA.
    Sarakinos, Kostas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Nanodesign. Linköpings universitet, Tekniska fakulteten.
    Formation and morphological evolution of self-similar 3D nanostructures on weakly interacting substrates2018Ingår i: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 2, nr 6, artikel-id 063401Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Vapor condensation on weakly interacting substrates leads to the formation of three-dimensional (3D) nanoscale islands (i.e., nanostructures). While it is widely accepted that this process is driven by minimization of the total film/substrate surface and interface energy, current film-growth theory cannot fully explain the atomic-scale mechanisms and pathways by which 3D island formation and morphological evolution occurs. Here, we use kinetic Monte Carlo simulations to describe the dynamic evolution of single-island shapes during deposition of Ag on weakly interacting substrates. The results show that 3D island shapes evolve in a self-similar manner, exhibiting a constant height-to-radius aspect ratio, which is a function of the growth temperature. Furthermore, our results reveal the following chain of atomic-scale events that lead to compact 3D island shapes: 3D nuclei are first formed due to facile adatom ascent at single-layer island steps, followed by the development of sidewall facets bounding the islands, which in turn facilitates upward diffusion from the base to the top of the islands. The limiting atomic process which determines the island height, for a given number of deposited atoms, is the temperature-dependent rate at which adatoms cross from sidewall facets to the island top. The overall findings of this study provide insights into the directed growth of metal nanostructures with controlled shapes on weakly interacting substrates, including two-dimensional crystals, for use in catalytic and nanoelectronic applications.

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