Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

Sun, Xingsheng; Ariza, Manuel R. Gómez; Ortiz, Michael; Wang, K. G.

doi:10.1016/j.jmps.2019.01.006

Cited by 11 publications

(11 citation statements)

References 60 publications

(103 reference statements)

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“…Furthermore, the theory based on the Coble-creep model only gave a plausible description of the softening trend but incapable of providing a consolidated criterion to reveal the inherent transition from a normal to an inverse Hall–Petch regime 16 . Until very recently, Sun et al 19 , 20 . reported that displacive mechanisms were still activated in the plastic deformation processes of sub-5 nm-diameter Ag NWs.…”

Section: Introductionmentioning

confidence: 99%

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

et al. 2021

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Ultrahigh surface-to-volume ratio in nanoscale materials, could dramatically facilitate mass transport, leading to surface-mediated diffusion similar to Coble-type creep in polycrystalline materials. Unfortunately, the Coble creep is just a conceptual model, and the associated physical mechanisms of mass transport have never been revealed at atomic scale. Akin to the ambiguities in Coble creep, atomic surface diffusion in nanoscale crystals remains largely unclear, especially when mediating yielding and plastic flow. Here, by using in situ nanomechanical testing under high-resolution transmission electron microscope, we find that the diffusion-assisted dislocation nucleation induces the transition from a normal to an inverse Hall-Petch-like relation of the strength-size dependence and the surface-creep leads to the abnormal softening in flow stress with the reduction in size of nanoscale silver, contrary to the classical “alternating dislocation starvation” behavior in nanoscale platinum. This work provides insights into the atomic-scale mechanisms of diffusion-mediated deformation in nanoscale materials, and impact on the design for ultrasmall-sized nanomechanical devices.

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Section: Introductionmentioning

confidence: 99%

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

et al. 2021

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“…Finally, the model presented can be reformulated in terms corresponding to other processes. For example, the already mentioned hydride formation during absorption of hydrogen by metal NPs (e.g., by Pd) is usually considered to occur via the formation of a layer of a new phase near the gas-NP interface and its expansion inwards, and the whole process is often described by employing the conventional core-shell models [54][55][56][57][58][59][60]. Physically, this process is similar to oxidation, and accordingly the conclusions driven above for oxidation can be applicable to the hydride formation in metal NPs with grains.…”

Section: Discussionmentioning

confidence: 99%

Simulations of oxidation of metal nanoparticles with a grain boundary inside

Zhdanov

2020

Reac Kinet Mech Cat

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The generic 2D lattice Monte Carlo simulations presented herein are focused on the spatio-temporal kinetics of oxidation of metal nanoparticles composed of two grains separated by a single grain boundary. The oxidation is assumed to occur via inward diffusion of interstitial oxygen ions in the oxide. The results of simulations illustrate that the regimes of oxidation can range from one where the presence of grains is negligible and the oxide shell is formed at the periphery of a whole nanoparticle to one where each grain is oxidized almost independently.

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“…The performance of modern devices typically depends on the properties of their component materials that operate across a broad range of disparate time-and length-scales [83,82,97]. Due to recent advancements in nanotechnology, materials characterization and synthesis, additive manufacturing, and high-performance computing, it is possible to develop innovative advanced materials with sophisticated structures and multiple properties from the atomistic to the macroscopic application scale [84,76,64].…”

Section: Application-driven Materials Optimizationmentioning

confidence: 99%

Multiscale modeling of materials: Computing, data science, uncertainty and goal-oriented optimization

Kovachki

Liu

Sun

et al. 2022

Mechanics of Materials

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The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material system whose properties are optimized by manipulating its underlying microstructure through processing. The specific configuration of the structure is then designed by characterizing the material in detail, and using this characterization along with physical principles in system level simulations and optimization. These have been advanced by multiscale modeling of materials, high-throughput experimentations, materials data-bases, topology optimization and other ideas. Still, developing materials for extreme applications involving large deformation, high strain rates and high temperatures remains a challenge. This article reviews a number of recent methods that advance the goal of designing materials targeted by specific applications.

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Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

Cited by 11 publications

References 60 publications

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

Simulations of oxidation of metal nanoparticles with a grain boundary inside

Multiscale modeling of materials: Computing, data science, uncertainty and goal-oriented optimization

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