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  1. AU="Mason, Jeremy K."
  2. AU=Hasumi Hisashi
  3. AU="Swati Sethi"
  4. AU="Martin G. Myers, Jr."
  5. AU="Marcus-Sekura, Carol"
  6. AU="Petagine, Lucy"
  7. AU="Jessa R. Alexander"
  8. AU=Rauner Martina
  9. AU="Richlen, Mindy L"
  10. AU="Merghani, Nada M"
  11. AU=Splitt M P
  12. AU="Zlatanović, Gordana"

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  1. Artikel: The Influence of the Mechanical Compliance of a Substrate on the Morphology of Nanoporous Gold Thin Films.

    Shahriar, Sadi / Somayajula, Kavya / Winkeljohn, Conner / Mason, Jeremy K / Seker, Erkin

    Nanomaterials (Basel, Switzerland)

    2024  Band 14, Heft 9

    Abstract: Nanoporous gold (np-Au) has found its use in applications ranging from catalysis to biosensing, where pore morphology plays a critical role in performance. While the morphology evolution of bulk np-Au has been widely studied, knowledge about its thin- ... ...

    Abstract Nanoporous gold (np-Au) has found its use in applications ranging from catalysis to biosensing, where pore morphology plays a critical role in performance. While the morphology evolution of bulk np-Au has been widely studied, knowledge about its thin-film form is limited. This work hypothesizes that the mechanical compliance of the thin film substrate can play a critical role in the morphology evolution. Via experimental and finite-element-analysis approaches, we investigate the morphological variation in np-Au thin films deposited on compliant silicone (PDMS) substrates of a range of thicknesses anchored on rigid glass supports and compare those to the morphology of np-Au deposited on glass. More macroscopic (10 s to 100 s of microns) cracks and discrete islands form in the np-Au films on PDMS compared to on glass. Conversely, uniformly distributed microscopic (100 s of nanometers) cracks form in greater numbers in the np-Au films on glass than those on PDMS, with the cracks located within the discrete islands. The np-Au films on glass also show larger ligament and pore sizes, possibly due to higher residual stresses compared to the np-Au/PDMS films. The effective elastic modulus of the substrate layers decreases with increasing PDMS thickness, resulting in secondary np-Au morphology effects, including a reduction in macroscopic crack-to-crack distance, an increase in microscopic crack coverage, and a widening of the microscopic cracks. However, changes in the ligament/pore widths with PDMS thickness are negligible, allowing for independent optimization for cracking. We expect these results to inform the integration of functional np-Au films on compliant substrates into emerging applications, including flexible electronics.
    Sprache Englisch
    Erscheinungsdatum 2024-04-25
    Erscheinungsland Switzerland
    Dokumenttyp Journal Article
    ZDB-ID 2662255-5
    ISSN 2079-4991
    ISSN 2079-4991
    DOI 10.3390/nano14090758
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  2. Buch ; Online: Dependence of simulated radiation damage on crystal structure and atomic misfit in metals

    Stimac, Jared C. / Serrao, Chad / Mason, Jeremy K.

    2023  

    Abstract: This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals considered include Fe, ...

    Abstract This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals considered include Fe, equiatomic CrCoNi, and a fictitious metal with identical bulk properties to the CrCoNi composed of a single atom type referred to as an A-atom. CrCoNi is found to sustain higher concentrations of dislocations than either the Fe or A-atom systems and more stacking faults than the A-atom system. The results suggest that the concentration of vacancies and interstitials are substantially higher for the CrCoNi than the A-atom system, perhaps reflecting that the recombination radius is smaller in CrCoNi due to the roughened potential energy landscape. A model that partitions the major contributions from defects to the stored energy is described, and serves to highlight a general need for higher fidelity approaches to point defect identification.
    Schlagwörter Condensed Matter - Materials Science ; Physics - Computational Physics
    Thema/Rubrik (Code) 541
    Erscheinungsdatum 2023-01-10
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  3. Buch ; Online: Topological transitions during grain growth on a finite element mesh

    Eren, Erdem / Mason, Jeremy K.

    2021  

    Abstract: The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general grain boundary ... ...

    Abstract The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general grain boundary energies in principle allow many more viable grain boundary configurations. A simulation of grain growth in such a material therefore requires a procedure to enumerate all possible topological transitions and select the most energetically favorable one. Such a procedure is developed and implemented here for a microstructure represented by a volumetric finite element mesh. As a specific example, all possible transitions for a typical configuration with five grains around a junction point are enumerated, and some exceptional transitions are found to be energetically similar to the conventional ones even for a uniform boundary energy. A general discrete formulation to calculate grain boundary velocities is used to simulate grain growth for an example microstructure. The method is implemented as a C++ library based on SCOREC, an open source massively parallelizable library for finite element simulations with adaptive meshing.

    Comment: 19 pages(13 main, 6 supplement), 25 figures (19 main, 6 supplement)
    Schlagwörter Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics
    Thema/Rubrik (Code) 669
    Erscheinungsdatum 2021-01-28
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  4. Artikel: Designed Y

    Sotelo Martin, Luis E / O'Shea, Nicole M / Mason, Jeremy K / Castro, Ricardo H R

    The journal of physical chemistry. C, Nanomaterials and interfaces

    2023  Band 127, Heft 8, Seite(n) 4239–4250

    Abstract: The thermal stability of zinc aluminate nanoparticles is critical for their use as catalyst supports. In this study, we experimentally show that doping with 0.5 mol % ... ...

    Abstract The thermal stability of zinc aluminate nanoparticles is critical for their use as catalyst supports. In this study, we experimentally show that doping with 0.5 mol % Y
    Sprache Englisch
    Erscheinungsdatum 2023-02-02
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1932-7447
    ISSN 1932-7447
    DOI 10.1021/acs.jpcc.2c07353
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  5. Buch ; Online: Energetic contributions to deformation twinning in magnesium

    Kapan, Enver / Alkan, Sertan / Aydıner, C. Can / Mason, Jeremy K.

    2023  

    Abstract: Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a need to more ... ...

    Abstract Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a need to more deeply understand twin energetics. To address this problem, molecular dynamics simulations are performed to follow the energetic evolution of $\{10\overline{1}2\}$ tension twin embryos nucleating from an asymmetrically-tilted grain boundary. The line, surface and volumetric terms associated with twin nucleation are identified. A micromechanical model is proposed where the stress field around the twin nucleus is estimated using the Eshelby formalism, and the contributions of the various twin-related structures to the total energy of the twin are evaluated. The reduction in the grain boundary energy arising from the change in character of the prior grain boundary is found to be able to offset the energy costs of the other interfaces. The defect structures bounding the stacking faults that form inside the twin are also found to possibly have significant energetic contributions. These results suggest that both of these effects could be critical considerations when predicting twin nucleation sites in magnesium.

    Comment: 14 pages, 14 figures
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 669
    Erscheinungsdatum 2023-05-09
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  6. Buch ; Online: Simulated surface diffusion in nanoporous gold and its dependence on surface curvature

    Winkeljohn, Conner Marie / Shahriar, Sadi Md / Seker, Erkin / Mason, Jeremy K.

    2023  

    Abstract: The morphological evolution of nanoporous gold is generally believed to be governed by surface diffusion. This work specifically explores the dependence of mass transport by surface diffusion on the curvature of a gold surface. The surface diffusivity is ...

    Abstract The morphological evolution of nanoporous gold is generally believed to be governed by surface diffusion. This work specifically explores the dependence of mass transport by surface diffusion on the curvature of a gold surface. The surface diffusivity is estimated by molecular dynamics simulations for a variety of surfaces of constant mean curvature, eliminating any chemical potential gradients and allowing the possible dependence of the surface diffusivity on mean curvature to be isolated. The apparent surface diffusivity is found to have an activation energy of ~0.74 eV with a weak dependence on curvature, but is consistent with the values reported in the literature. The apparent concentration of mobile surface atoms is found to be highly variable, having an Arrhenius dependence on temperature with an activation energy that also has a weak curvature dependence. These activation energies depend on curvature in such a way that the rate of mass transport by surface diffusion is nearly independent of curvature, but with a higher activation energy of ~1.01 eV. The curvature dependencies of the apparent surface diffusivity and concentration of mobile surface atoms is believed to be related to the expected lifetime of a mobile surface atom, and has the practical consequence that a simulation study that does not account for this finite lifetime could underestimate the activation energy for mass transport via surface diffusion by ~0.27 eV.

    Comment: 14 pages, 12 figures
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 541 ; 516
    Erscheinungsdatum 2023-06-28
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  7. Buch ; Online: Classification of atomic environments via the Gromov-Wasserstein distance

    Kawano, Sakura / Mason, Jeremy K.

    2020  

    Abstract: Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include ... ...

    Abstract Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.
    Schlagwörter Condensed Matter - Materials Science ; Physics - Atomic and Molecular Clusters
    Erscheinungsdatum 2020-11-02
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    Dokumenttyp Buch ; Online
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  8. Buch ; Online: Energy storage under high-rate compression of single crystal tantalum

    Stimac, Jared C. / Bertin, Nicolas / Mason, Jeremy K. / Bulatov, Vasily V.

    2022  

    Abstract: When a material is plastically deformed the majority of mechanical work is dissipated as heat, and the fraction of plastic work converted into heat is known as the Taylor-Quinney coefficient (TQC). Large-scale molecular dynamics simulations were ... ...

    Abstract When a material is plastically deformed the majority of mechanical work is dissipated as heat, and the fraction of plastic work converted into heat is known as the Taylor-Quinney coefficient (TQC). Large-scale molecular dynamics simulations were performed of high strain rate compression of single-crystal tantalum, and the resulting integral and differential TQC values are reported up to true strains of 1.0. A phenomenological model is proposed for the energy stored in the material as a function of time with an asymptotic limit for this energy defined by the deformation conditions. The model reasonably describes the convergence of TQC values to 1.0 with increasing plastic strain, but does not directly address the physical nature of thermo-mechanical conversion. This is instead developed in a second more detailed model that accurately accounts for energy storage in two distinct contributions, one being the growing dislocation network and the other the point defect debris left behind by the moving dislocations. The contribution of the point defect debris is found to lag behind that of the dislocation network but to be substantial under the high-rate straining conditions considered here.

    Comment: 28 pages, 12 figures
    Schlagwörter Condensed Matter - Materials Science ; Physics - Computational Physics
    Erscheinungsdatum 2022-05-09
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  9. Artikel ; Online: A novel approach to describe chemical environments in high-dimensional neural network potentials.

    Kocer, Emir / Mason, Jeremy K / Erturk, Hakan

    The Journal of chemical physics

    2019  Band 150, Heft 15, Seite(n) 154102

    Abstract: A central concern of molecular dynamics simulations is the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system and have generally been calculated using either predefined analytical ... ...

    Abstract A central concern of molecular dynamics simulations is the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system and have generally been calculated using either predefined analytical formulas (classical) or quantum mechanical simulations (ab initio). The former can accurately reproduce only a selection of material properties, whereas the latter is restricted to short simulation times and small systems. Machine learning potentials have recently emerged as a third approach to model atomic interactions, and are purported to offer the accuracy of ab initio simulations with the speed of classical potentials. However, the performance of machine learning potentials depends crucially on the description of a local atomic environment. A set of invariant, orthogonal, and differentiable descriptors for an atomic environment is proposed, implemented in a neural network potential for solid-state silicon, and tested in molecular dynamics simulations. Neural networks using the proposed descriptors are found to outperform ones using the Behler-Parinello and smooth overlap of atomic position descriptors in the literature.
    Sprache Englisch
    Erscheinungsdatum 2019-04-20
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/1.5086167
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  10. Artikel ; Online: Distribution of Topological Types in Grain-Growth Microstructures.

    Lazar, Emanuel A / Mason, Jeremy K / MacPherson, Robert D / Srolovitz, David J

    Physical review letters

    2020  Band 125, Heft 1, Seite(n) 15501

    Abstract: An open question in studying normal grain growth concerns the asymptotic state to which microstructures converge. In particular, the distribution of grain topologies is unknown. We introduce a thermodynamiclike theory to explain these distributions in ... ...

    Abstract An open question in studying normal grain growth concerns the asymptotic state to which microstructures converge. In particular, the distribution of grain topologies is unknown. We introduce a thermodynamiclike theory to explain these distributions in two- and three-dimensional systems. In particular, a bendinglike energy E_{i} is associated to each grain topology t_{i}, and the probability of observing that particular topology is proportional to [1/s(t_{i})]e^{-βE_{i}}, where s(t_{i}) is the order of an associated symmetry group and β is a thermodynamiclike constant. We explain the physical origins of this approach and provide numerical evidence in support.
    Sprache Englisch
    Erscheinungsdatum 2020-07-17
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.125.015501
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