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We conduct molecular dynamics simulations of helium in tungsten to study the interaction of helium with grain boundaries. Model systems with grain boundary planes perpendicular to the surface and parallel to the surface are considered. The net attraction of mobile helium to the grain boundary results in a "depleted region" within approximately 3.5 nm of the grain boundary plane at low fluence, and once on the plane of the grain boundary, helium transport slows considerably. Helium retention is also strongly affected by the grain boundaries and their density: grain boundary planes approximately 6 nm beneath the plasma-facing surface and parallel to the surface tend to reduce the maximum bubble size due to the attraction of mobile clusters to the grain boundary plane, which lowers the concentration of helium near the surface (where it is being implanted); grain boundaries perpendicular to the surface tend to increase retention due to retention on the grain boundary plane. For grain boundaries parallel to the surface, the strong gettering effect of the grain boundaries on helium results in essentially no helium penetration through the grain boundary during the first 1.5 μs of plasma exposure at a flux of 1.6 × 10 25 m − 2 s − 1 , corresponding to fluences on the order of 10 20 m − 2 . Coarse-grained simulations capable of capturing the long-term dynamics of helium aggregation near grain boundaries would be required to determine whether these effects would have any measurable impact on phenomena, such as tungsten fuzz growth. [ABSTRACT FROM AUTHOR]

We report results on the mechanical and structural response to shear deformation of nanodiamond superstructures in interlayer-bonded twisted bilayer graphene (IB-TBG) and interlayer-bonded graphene bilayers with randomly distributed individual interlayer C–C bonds (RD-IBGs) based on molecular-dynamics simulations. We find that IB-TBG nanodiamond superstructures subjected to shear deformation undergo a brittle-to-ductile transition (BDT) with increasing interlayer bond density (nanodiamond fraction). However, RD-IBG bilayer sheets upon shear deformation consistently undergo brittle failure without exhibiting a BDT. We identify, explain, and characterize in atomic-level detail the different failure mechanisms of the above bilayer structures. We also report the dependence of the mechanical properties, such as shear strength, crack initiation strain, toughness, and shear modulus, of these graphene bilayer sheets on their interlayer bond density and find that these properties differ significantly between IB-TBG nanodiamond superstructures and RD-IBG sheets. Our findings show that the mechanical properties of interlayer-bonded bilayer graphene sheets, including their ductility and the type of failure they undergo under shear deformation, can be systematically tailored by controlling interlayer bond density and distribution. These findings contribute significantly to our understanding of these 2D graphene-based materials as mechanical metamaterials. [ABSTRACT FROM AUTHOR]

We report results from a systematic analysis of thermal expansion of plasma-exposed tungsten based on molecular-dynamics simulations using models of tungsten with distributions of helium (He) bubbles in the tungsten matrix. We distinguish between two approaches of filling the bubbles with He, where the amount of He in the bubble can or cannot vary with temperature. In the former case, the thermal expansion coefficient decreases monotonically with the porosity and He content of the tungsten matrix, while in the latter case, the thermal expansivity increases monotonically with increasing porosity and He content. The latter condition, where the He content in the bubble is determined at the implantation temperature and remains constant with varying temperature in the tungsten matrix, is consistent with He species transport in tungsten used as a plasma-facing component (PFC) in nuclear fusion reactors and implies the development of biaxial compressive thermal strains in the PFC material that contribute to accelerating the growth of a nanostructure on PFC tungsten surfaces. Our analysis advances the fundamental understanding of thermal expansion in PFC tungsten and contributes to the development of a thermophysical property database for properly incorporating effects of realistic heat loads into modeling the dynamical response of PFC tungsten under fusion reactor operating conditions. [ABSTRACT FROM AUTHOR]

We report results of dynamical simulations according to an experimentally validated surface morphological evolution model on the formation of regular arrays of quantum dot molecules (QDMs) consisting of 1D arrays of smaller interacting quantum dots (QDs). These QD arrays form along the sides of each pit rim on the surface of a coherently strained thin film epitaxially deposited on a semiconductor substrate, the surface of which consists of a periodic pattern of inverted prismatic pits with rectangular pit openings. We find that this complex QDM pattern results from the decomposition of the pit rim from a "quantum fortress" with four elongated QDs into four 1D arrays of multiple smaller QDs arranged along each side of the pit rim. Systematic parametric analysis indicates that varying the pit opening dimensions and the pit wall inclination directly impacts the number of QDs in the resulting QDM pattern, while varying the pit depth only affects the dimensions of the QDs in the nanostructure pattern. Therefore, the number, arrangement, and sizes of QDs in the resulting pattern of QDMs on the film surface can be engineered precisely by proper tuning of the pit design parameters. Our simulation results are supported by predictions of morphological stability analysis, which explains the pit rim decomposition into multiple QDs as the outcome of a tip-splitting instability and provides a fundamental characterization of the post-instability nanostructure pattern. Our theoretical findings can play a vital role in designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies. [ABSTRACT FROM AUTHOR]

First-wall materials in a fusion reactor are expected to withstand harsh conditions, with high heat and particle fluxes that modify the materials microstructure. These fluxes will create strong gradients of temperature and concentration of diverse species. Besides the He ash and the hydrogenic species, neutron particles generated in the fusion reaction will collide with the material creating intrinsic defects, such as vacancies, self-interstitials atoms (SIAs), and clusters of such point defects. These defects and the He atoms will then migrate in the presence of the aforementioned gradients. In this study, we use nonequilibrium molecular dynamics to analyze the transport of He and SIAs in the presence of a thermal gradient in tungsten. We observe that, in all cases, the defects and impurity atoms tend to migrate toward the hot regions of the tungsten sample. The resulting species concentration profiles are exponential distributions, rising toward the hot regions of the sample, in agreement with irreversible thermodynamics analysis. For both He atoms and SIAs, we find that the resulting species flux is directed opposite to the heat flux, indicating that species transport is governed by a Soret effect (thermal-gradient-driven diffusion) characterized by a negative heat of transport that drives species diffusion uphill (from the cooler to the hot regions of the sample). We demonstrate that the steady-state species profiles obtained accounting for the Soret effect vary significantly from those where temperature-gradient-driven transport is not considered and discuss the implications of such a Soret effect on the response to plasma exposure of plasma-facing tungsten. [ABSTRACT FROM AUTHOR]

We report simulation results on the effect of helium (He) bubble bursting-mediated surface hole formation on the surface morphological response of tungsten plasma-facing components (PFCs) in nuclear fusion devices. Our analysis is based on an atomistically informed, continuum-scale model, which is capable of accessing the spatiotemporal scales relevant to the fuzz nanostructure formation process on the surface of PFC tungsten. Our simulations account, in an empirical fashion, for two types of subsurface bubble dynamical phenomena in the nanobubble region of PFC tungsten during He plasma irradiation, involving bubble bursting and surface crater formation. We demonstrate that the hole formation effect on the PFC tungsten surface accelerates the growth rate of nanotendrils and the onset of fuzz formation. As a result, the predicted incubation time for surface nanotendril growth is shortened, in agreement with experimental data of incubation fluence at comparable plasma exposure conditions. We also explore systematically the dependence of the PFC surface morphological response on the areal density of holes introduced at regular time intervals onto the He-implanted tungsten surface, a parameter in our analysis that serves as a proxy for the rate of He bubble bursting. More importantly, our simulations capture fine surface features in the PFC tungsten surface morphology and predict that the average spacing between nanotendrils is on the order of 100 nm, consistent with the experimental findings. [ABSTRACT FROM AUTHOR]

We report a systematic energetic analysis of helium-related defect interactions that mediate helium (He) segregation on surfaces of plasma-exposed tungsten at different levels of He ion implantation. We focus on high He fluences that increase the He content in the plasma-exposed material well beyond the dilute limit of He concentration and employ atomic configurations generated by large-scale molecular dynamics simulations of He-implanted tungsten. We perform systematic molecular statics computations of cluster–defect interaction energetics in the highly defect-rich near-surface region of plasma-exposed tungsten for small mobile helium clusters as a function of the clusters’ distances from the surface. In this region, mobile clusters are also subjected to the stress fields generated by defects such as helium bubbles and other clusters, which govern cluster–defect interactions in addition to the cluster–surface interaction. Based on systematic investigation of individual cluster–defect interactions, we develop a mathematical framework to describe the interaction energy landscapes consisting of elastic interaction potential perturbations to finite-width square-well potentials, where the potential well accounts for cluster trapping by the defect at close range and subsequent coalescence and the perturbation potential is parameterized according to elastic inclusion theory. Superposition of all the relevant interaction potentials provides a comprehensive description of the interaction energy landscape that would be experienced by a small mobile cluster along its migration path toward the plasma-exposed surface at high He fluences. Such descriptions are particularly important for developing atomistically informed, hierarchical multi-scale models of helium cluster dynamics in plasma-facing materials. [ABSTRACT FROM AUTHOR]

We report results of a systematic computational study on the mechanical response of graphene nanomeshes (GNMs) to uniaxial tensile straining based on molecular-dynamics simulations of dynamic deformation tests according to a reliable bond-order interatomic potential. We examine the effects on the GNM mechanical behavior under straining along different directions of the nanomesh pore morphology and pore edge passivation by testing GNMs with elliptical pores of various aspect ratios and different extents of edge passivation through termination with H atoms of under-coordinated edge C atoms. We establish the dependences of the ultimate tensile strength, fracture strain, and toughness of the GNMs on the nanomesh porosity, derive scaling laws for GNM strength-density relations, and find the GNMs' mechanical response to uniaxial straining to be anisotropic for pore morphologies deviating from circular pores. We also find that the GNM tensile strength decays exponentially with increasing GNM porosity and that pore edge termination with H atoms causes a reduction in the GNMs' elastic stiffening, strength, deformability, and toughness; this hydrogen embrittlement effect is more pronounced at a high level of pore edge passivation that renders the edge C atoms sp3-hybridized. The underlying mechanisms of crack initiation and propagation and nanomesh failure for the various types of GNMs examined also are characterized in atomistic detail. Overall, even highly porous GNMs remain particularly strong and deformable and, therefore, constitute very promising 2D mechanical metamaterials. [ABSTRACT FROM AUTHOR]

We report a systematic computational study on the formation of complex nanostructures consisting of quantum dots and nanorings on surfaces of coherently strained thin films grown epitaxially on pit-patterned substrates. The analysis is based on self-consistent dynamical simulations according to a film surface evolution model that has been validated experimentally by comparison of its predictions with experimental observations on Ge films grown on Si pit-patterned substrates and is supported by linear stability theory that explains the film surface nanopattern formation as the outcome of a Stranski-Krastanow instability. Emphasis is placed on the design of conical pit patterns and the effects on the resulting film surface nanopattern of varying geometrical design parameters including film thickness, pit-pattern period, pit depth, pit opening diameter, and pit wall inclination. We demonstrate that varying the pit opening diameter and the pit wall slope leads to formation of complex nanostructures inside the pits of a regular pit pattern on the film surface, which include quantum dots, as well as single nanorings and multiple concentric nanorings that may or may not surround a central quantum dot inside each pit. Our simulation predictions demonstrate that the ordered nanostructure patterns forming on the film surface can be controlled precisely by tuning the geometrical parameters of the pits on the pit-patterned substrate. Our findings have important implications for designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies. [ABSTRACT FROM AUTHOR]

The surface roughness of deposited conducting thin films is responsible for various materials reliability problems in nanoelectronics and nanofabrication technologies. Here, we report a modeling and simulation study that aims at optimizing the electrical surface treatment of deposited conducting thin films as a physical processing strategy for their surface roughness reduction. Our study is based on a continuum model of film surface morphological evolution that accounts for the residual stress in the deposited conducting thin film, the film's wetting of the substrate layer that it is deposited on, film texture and surface diffusional anisotropy, and surface electromigration. Through systematic linear stability analysis and dynamical simulation protocols, we examine in detail the effects of film surface crystallographic orientation and applied electric field direction toward minimizing the electric field strength required for film surface smoothening. We find that the critical electric field strength requirement for surface roughness reduction on {110}, {100}, and {111} surfaces of face-centered cubic crystalline conducting thin films exhibits a very strong dependence on the applied electric field direction, expressed as the electric field misalignment with respect to the principal residual stress directions in the film and the fast surface diffusion directions. Based on these findings, we optimize the electrical treatment strategy for surface roughness reduction of conducting thin films with respect to all relevant processing and material parameters. [ABSTRACT FROM AUTHOR]

We report the results of a systematic atomistic modeling study of small helium cluster behavior near tungsten symmetric tilt grain boundaries. This behavior was studied qualitatively by molecular dynamics simulations and quantitatively by molecular statics simulations combined with elastic inclusion theory. The sink strength is used to describe the magnitude of the clusters' attraction to the grain boundary. We find that small helium clusters show impeded transport behavior relative to the bulk around all types of grain boundaries, including low-angle, high-angle, low-Sigma-value, and high-Sigma-value grain boundaries. Helium clusters tend to become trapped near, but typically not directly on, the grain boundary plane. Both the distance between the helium cluster and the grain boundary when the cluster first becomes immobilized and the sink strength are correlated with helium cluster size, grain boundary formation energy, grain boundary tilt angle, excess volume, and other aspects of grain boundary structure. We expect similar impeded transport behavior for other types of grain boundaries and in other metals, because helium is effectively insoluble in most materials and has a similar interstitial-based diffusion mechanism in most metals. [ABSTRACT FROM AUTHOR]

Author(s): Saravanapriyan Sriraman; Sumit Agarwal; Eray S. Aydil (corresponding author); Dimitrios Maroudas (corresponding author) Hydrogenated amorphous and nanocrystalline silicon films manufactured by plasma deposition techniques are used widely in electronic [...]

A comprehensive, quantitative analysis that combines a hierarchical theoretical approach with experimental measurements is presented of the deformation behavior of coherently strained InAs/GaAs(111)A heteroepitaxial systems. The experimental measurements are found to be in excellent agreement with the calculated lattice interplanar distances and the corresponding strain fields in the thin mechanically unconstrained substrates considered in the theoretical analysis.