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Challenge 3 of the 2022 NIST additive manufacturing benchmark (AM Bench) experiments asked modelers to submit predictions for solid cooling rate, liquid cooling rate, time above melt, and melt pool geometry for single and multiple track laser powder bed fusion process using moving lasers. An in-house developed Additive Manufacturing Computational Fluid Dynamics code (AM-CFD) combined with a cylindrical heat source is implemented to accurately predict these experiments. Heuristic heat source calibration is proposed relating volumetric energy density (ψ) based on experiments available in the literature. The parameters of the heat source of the computational model are initially calibrated based on a Higher Order Proper Generalized Decomposition- (HOPGD) based surrogate model. The prediction using the calibrated heat source agrees quantitatively with NIST measurements for different process conditions (laser spot diameter, laser power, and scan speed). A scaling law based on keyhole formation is also utilized in calibrating the parameters of the cylindrical heat source and predicting the challenge experiments. In addition, an improvement on the heat source model is proposed to relate the Volumetric Energy Density (VEDσ) to the melt pool aspect ratio. The model shows further improvement in the prediction of the experimental measurements for the melt pool, including cases at higher VEDσ. Overall, it is concluded that the appropriate selection of laser heat source parameterization scheme along with the heat source model is crucial in the accurate prediction of melt pool geometry and thermal measurements while bypassing the expensive computational simulations that consider increased physics equations. [ABSTRACT FROM AUTHOR]

Freestream turbulence in rivers is a key contributor to the flux of dissolved nutrients, carbon, and other ecologically important solutes into porewater. To advance understanding of turbulent hyporheic exchange and porewater transport, we investigate flow over and through a rough bed of spheres using large eddy simulation (LES). We apply double averaging (combined space and time averaging) to the LES results to determine the mean velocity distribution, momentum balance, and drag forces. Our simulations show large‐scale freestream structures interacting strongly with vortices generated at the surfaces of individual spheres to control turbulent momentum fluxes into the bed. The transition between turbulent flow and Darcy flow occurs over the first row of spheres, where turbulence decays rapidly and turbulent kinetic energy, Reynolds stress, and drag forces peak. Below this region, turbulence is only present in the high‐velocity flow in open pore throats. Experimental observations suggest that minimum mean porewater velocity occurs in the first open pore space below the transition region, but our results show that the minimum occurs between the first and second pore spaces. The simulation mean porewater velocities are approximately half those captured in measurements because the model resolves the entire flow continuum while measurements can access high‐velocity fluid in open pores. The high‐resolution dual time‐space averaging of the LES resolves both turbulent and mean flow features that are important to interfacial solute and particle fluxes, providing a means to include turbulent hyporheic exchange in upscaled river models, which has not been achieved to date. Key Points: We use LES to identify the transition region between turbulent and hyporheic porewater flowWe extend double averaging methods for LES to better represent drag forceLES double averaging more completely represents turbulent hyporheic exchange and informs upscaled river models [ABSTRACT FROM AUTHOR]

We have measured the mechanical resonance of microscale quartz fibers to qualify the method of obtaining the Young’s modulus of nanowires from their resonance frequency and geometry. An equation for a circular beam with a linearly varying cross-section is derived and used to calculate the resonance frequency shift. We have established a model to discuss the boundary condition effect on the resonance frequency. The Young’s modulus of the quartz fibers has been determined by measuring the resonance frequency, and the geometry, and by applying the model that treats the influence of the type of clamp. The mean value from measurements of the fundamental resonance on 14 different microfibers is 70±6 GPa. This mean value is close to 72 GPa, the Young’s modulus of bulk fused quartz. Four resonance modes were observed in high vacuum and air. The mechanical resonance in high vacuum is linear at the fundamental vibration mode, and nonlinear for higher modes. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

A phase field model is presented to capture the formation of a solid electrolyte interface (SEI) layer on the anode surface in lithium ion batteries. In this model, the formation of an SEI layer is treated as a phase transformation process where the electrolyte phase is transformed to the SEI phase due to electrochemical reactions at the SEUelectrolyte interface during SEI growth. Numerical results show that SEI growth exhibits a power-law scaling with respect to time and is limited by the diffusion of electrons across the SEI layer. It is found that during SEI growth, the gradients of both electric potential and concentrations of species are built inside of the SEI layer, and the charge separation at the SEUelectrolyte interface remains with decreasing charge density at the interracial region. The effects of various factors such as initial conditions, electron diffusivity, SEI formation rate, applied current density and temperature on the SEI growth rate and the distribution of electric potential and concentrations of species are investigated. The capabilities of the present model and its extension are also discussed. [ABSTRACT FROM AUTHOR]

We present a method for deriving molecular dynamics boundary conditions for use in multiple scale simulations that can be applied at a planar boundary for any solid that has a periodically repeating crystal lattice. The method is based on a linearization in the vicinity of the boundary, and utilizes a Fourier and Laplace transforms in space and time to eliminate the degrees of freedom associated with atoms outside the boundary. This method is straightforward to implement numerically, and thus can be automated for a general crystal lattice. We show that this method reproduces the known kernel for a 1D linear chain, and apply the approach to obtain the damping kernel matrices for two real crystal lattices: the graphene and diamond structures of carbon. [Copyright &y& Elsevier]

The main objective of this paper is to develop a multiscale method for the analysis of carbon nanotube systems. The multiscale coupled governing equations are first derived based on a multiscale partition, which consists of a coarse scale component represented by meshfree approximation, and a fine scale component to be resolved from molecular dynamics. It is noted that the coarse scale representation is present in the entire domain of the problem, and coexists with the fine scale representation in the enriched region. Using the projection properties of the partition, the decoupled non-linear set of equations are obtained and solved iteratively using Newton''s method. In this multiscale analysis, a virtual atom cluster (VAC) model is also proposed in the coarse scale treatment. This model does not involve a stress update scheme employing the Cauchy–Born hypothesis, which has been widely used in the crystal elasticity theory. Finally, to approximate a curved surface at the nanoscale, meshfree approximations are introduced to interpolate a single layer of atoms. Unlike traditional shell or continuum elements, the geometric constraint is only imposed in two dimensions. The high order continuity property of the meshfree shape functions guarantees an accurate description of the geometry and thus the energy of the atomic bond. The accuracy and efficiency of the method are illustrated in the post-buckling analysis of carbon nanotube structures. To our knowledge, this is the first multiscale post-buckling analysis presented for such a nanoscale system. [Copyright &y& Elsevier]

In this paper, the implementation of a 3-D parallel CFD code using the meshless method. Reproducing Kernel Particle Method (RKPM) is described. A novel procedure for implementing the essential boundary condition using the hierarchical enrichment method is presented. The Total Arbitrary Lagrangian Eulerian (ALE) formulations using Finite Element Method are developed and implemented in the parallel code. The flow past a cylinder problem served as examples throughout the paper. Both methods have shown promising results compared with analytical solution. Copyright © 2003 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]