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  1. Abstract

    Reproducible wafer-scale growth of two-dimensional (2D) materials using the Chemical Vapor Deposition (CVD) process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning over several length scales and sensitivity of the synthesis to subtle changes in growth conditions. A multiscale computational framework coupling Computational Fluid Dynamics (CFD), Phase-Field (PF), and reactive Molecular Dynamics (MD) was developed – called the CPM model – and experimentally verified. Correlation between theoretical predictions and thorough experimental measurements for a Metal-Organic CVD (MOCVD)-grown WSe2model material revealed the full power of this computational approach. Large-area uniform 2D materials are synthesized via MOCVD, guided by computational analyses. The developed computational framework provides the foundation for guiding the synthesis of wafer-scale 2D materials with precise control over the coverage, morphology, and properties, a critical capability for fabricating electronic, optoelectronic, and quantum computing devices.

     
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  2. Abstract

    The exotic properties of 2D materials made them ideal candidates for applications in quantum computing, flexible electronics, and energy technologies. A major barrier to their adaptation for industrial applications is their controllable and reproducible growth at a large scale. A significant effort has been devoted to the chemical vapor deposition (CVD) growth of wafer-scale highly crystalline monolayer materials through exhaustive trial-and-error experimentations. However, major challenges remain as the final morphology and growth quality of the 2D materials may significantly change upon subtle variation in growth conditions. Here, we introduced a multiscale/multiphysics model based on coupling continuum fluid mechanics and phase-field models for CVD growth of 2D materials. It connects the macroscale experimentally controllable parameters, such as inlet velocity and temperature, and mesoscale growth parameters such as surface diffusion and deposition rates, to morphology of the as-grown 2D materials. We considered WSe2as our model material and established a relationship between the macroscale growth parameters and the growth coverage. Our model can guide the CVD growth of monolayer materials and paves the way to their synthesis-by-design.

    Graphic abstract 
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  3. Abstract

    The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.

     
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  4. Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments. 
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  5. Field deployment is critical to developing numerous sensitive impedance transducers. Precise, cost-effective, and real-time readout units are being sought to interface these sensitive impedance transducers for various clinical or environmental applications. This paper presents a general readout method with a detailed design procedure for interfacing impedance transducers that generate small fractional changes in the impedance characteristics after detection. The emphasis of the design is obtaining a target response resolution considering the accuracy in real-time. An entire readout unit with amplification/filtering and real-time data acquisition and processing using a single microcontroller is proposed. Most important design parameters, such as the signal-to-noise ratio (SNR), common-mode-to-differential conversion, digitization configuration/speed, and the data processing method are discussed here. The studied process can be used as a general guideline to design custom readout units to interface with various developed transducers in the laboratory and verify the performance for field deployment and commercialization. A single frequency readout unit with a target 8-bit resolution to interface differentially placed transducers (e.g., bridge configuration) is designed and implemented. A single MCU is programmed for real-time data acquisition and sine fitting. The 8-bit resolution is achieved even at low SNR levels of roughly 7 dB by setting the component values and fitting algorithm parameters with the given methods. 
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  6. The integrity of the final printed components is mostly dictated by the adhesion between the particles and phases that form upon solidification, which is a major problem in printing metallic parts using available In-Space Manufacturing (ISM) technologies based on the Fused Deposition Modeling (FDM) methodology. Understanding the melting/solidification process helps increase particle adherence and allows to produce components with greater mechanical integrity. We developed a phase-field model of solidification for binary alloys. The phase-field approach is unique in capturing the microstructure with computationally tractable costs. The developed phase-field model of solidification of binary alloys satisfies the stability conditions at all temperatures. The suggested model is tuned for Ni-Cu alloy feedstocks. We derived the Ginzburg-Landau equations governing the phase transformation kinetics and solved them analytically for the dilute solution. We calculated the concentration profile as a function of interface velocity for a one-dimensional steady-state diffuse interface neglecting elasticity and obtained the partition coefficient, k, as a function of interface velocity. Numerical simulations for the diluted solution are used to study the interface velocity as a function of undercooling for the classic sharp interface model, partitionless solidification, and thin interface. 
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  7. Transition metal dichalcogenides (TMDCs) are potential materials for future optoelectronic devices. Grain boundaries (GBs) can significantly influence the optoelectronic properties of TMDC materials. Here, we have investigated the mechanical characteristics of tungsten diselenide (WSe 2 ) monolayers and failure process with symmetric tilt GBs using ReaxFF molecular dynamics simulations. In particular, the effects of topological defects, loading rates, and temperatures are investigated. We considered nine different grain boundary structures of monolayer WSe 2 , of which six are armchair (AC) tilt structures, and the remaining three are zigzag (ZZ) tilt structures. Our results indicate that both tensile strength and fracture strain of WSe 2 with symmetric tilt GBs decrease as the temperature increases. We revealed an interfacial phase transition for high-angle GBs reduces the elastic strain energy within the interface at finite temperatures. Furthermore, brittle cracking is the dominant failure mode in the WSe 2 monolayer with tilted GBs. WSe 2 GB structures showed more strain rate sensitivity at high temperatures than at low temperatures. 
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  8. Abstract In this research, a room temperature multicycle nanoindentation technique was implemented to evaluate the effects of the laser peening (LP) process on the surface mechanical behavior of additively manufactured (AM) Inconel 625. Repetitive deformation was introduced by loading-unloading during an instrumented nanoindentation test on the as-built (No LP), 1-layer, and 4-layer laser peened (1LP and 4LP) conditions. It was observed that laser-peened specimens had a significantly higher resistance to penetration of the indenter and lower permanent deformation. This is attributed to the pre-existing dislocation density induced by LP in the material which affects the dislocation interactions during the cyclic indentation. Moreover, high levels of compressive stresses, which are greater in the 4LP specimen than the 1LP specimen, lead to more effective improvement of surface fatigue properties. The transition of the material response from elastic-plastic to almost purely elastic in 4LP specimens was initiated much earlier than it did in the No LP, and 1LP specimens. In addition to the surface fatigue properties, hardness and elastic modulus were also evaluated and compared. 
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