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At least 217 records · Page 12

Efficient sensitivity analysis of the thermal profile in powder bed fusion of metals using hypercomplex automatic differentiation finite element method

Rapid cyclic temperature fluctuation occurring in powder bed fusion of metals using a laser beam (PBF-LB/M) influences the formation of flaws in printed parts. Consequently, there is a pressing need to enhance the quality of printed parts by developing innovative methodologies that can predict thermal histories and help uncover the intricate relationships between process parameters and thermal profiles. Sensitivity Analysis (SA) emerges as an essential tool for this, offering the potential for process optimization and enhanced quality control. Nonetheless, conventional SA methodologies often incur in excessive computational costs and potential numerical approximation errors. Here, to address this technical challenge, we present a novel method for SA that integrates the HYPercomplex-based Automatic Differentiation (HYPAD) technique with transient thermal simulations conducted via the finite element method (FEM). Leveraging this methodology, we efficiently and accurately perform SA for PBF-LB/M processes in a post-processing step. Compared to traditional methods like Finite Differences (FD), HYPAD-FEM required 96 % less computational time for obtaining sensitivities for 22 process parameters, under a comparative study conducted within the context of the 2018–02 AM benchmark of the National Institute of Standards and Technology. In summary, HYPAD-FEM offers superior efficiency and accuracy in SA over conventional methods, delivering the best sensitivity of a model without the need for step-size selection and problem or parameter-based implementations.

36 MATERIALS SCIENCE↗

Global rare earth element resources: A concise review

Deposits enriched in rare earth elements (REEs) are abundant and diverse in mineralogy, but those of current economic value have extremely limited geographic distribution. Due to rapidly increasing demand and concerns about supply chain security, new and improved methods of prospecting, beneficiation, separation, purification, and recycling are needed. By overviewing the types and geographic distribution of REE reserves globally, their petrogenesis and major mineralogic assemblages, this review aims to provide a foundation for posing new directions for research and development in these areas. In conclusion, our review also seeks to provide a concise summary of important background information that is accessible to researchers from a variety of disciplines who are seeking to engage in this rapidly expanding field.

58 GEOSCIENCES↗

Predicting the evolution of biomass bulk density through feedstock preprocessing: Discrete element modeling, regression analysis, and pilot-scale validation

Bulk density is an important material property of biomass feedstocks, influencing handling, storage, transport costs, and conversion efficiency. In this study, predictive regression models for loose and tapped bulk densities of Alamo and Cave-in-Rock switchgrass are developed using a comprehensive dataset generated via calibrated bonded-sphere discrete element method (DEM) simulations. Here, a key contribution of this study is the use of a DEM-based approach, which correlates density with moisture content and particle size distribution parameters and enables analysis across a continuous particle size range, overcoming limitations of purely experimental data. For comparison, regression models are also developed using only experimental data from pilot-scale runs at the Biomass Feedstock National User Facility at Idaho National Laboratory. Validation against pilot-scale data showed reasonable prediction accuracy for both model types, particularly for smaller particle sizes (post-secondary grinding). While the experimental model showed slightly better performance matching the validation data in some cases, the DEM-based model benefits from a much larger dataset, reduced predictor multicollinearity, and continuous parameter coverage, highlighting the utility of validated simulation models for developing robust predictive tools for biomass preprocessing applications.

09 - BIOMASS FUELS↗

Diethylenetriamine-functionalized graphene oxide: Insights into ion adsorption and applications in rare earth element separation

The growing demand for critical minerals and materials requires atom- and energy-efficient, selective separations to overcome the challenges posed by the similar chemical and physical properties of the rare earth elements (REEs) and their low concentrations in unconventional domestic feedstocks. Here, in this study, we developed diethylenetriamine-functionalized graphene oxide (DETA-GO) as a membrane material for REE adsorption and separation. Synthesis conditions were optimized to maximize nitrogen incorporation while also preserving GO dispersibility for facile membrane fabrication. We investigated the mechanism of amine functionalization, the nitrogen-bonding configurations, the organization of the interlayer transport channels, and the resulting effects on ion and water transport for REE separations. Neat-GO and DETA-GO multilayer laminate membranes were fabricated by vacuum filtration onto polymer supports. To investigate the effects of amine functionalization, the membranes were characterized using scanning electron microscopy, Raman, Fourier transform infrared, and X-ray photoelectron spectroscopy, as well as grazing-incidence X-ray diffraction measurements. Ion permeation experiments with representative lanthanum (La 3+ ) and ytterbium (Yb 3+ ) solutions revealed enhanced ion adsorption and water transport through DETA-GO membranes compared to neat-GO. The strong affinity of the membranes for multivalent REEs was also validated with conductivity and inductively coupled plasma mass spectrometry measurements. Atomistic insight into the role of amine functionalization in modulating nanochannel architecture and long-term stability, optimizing adsorption sites, and regulating REE and water transport was obtained using classical molecular dynamics simulations. Collectively, our joint experimental and theoretical study demonstrates the potential of DETA-GO membranes for selective REE separations, offering insights into ion-binding mechanisms, water-transport properties, and nanochannel optimization for the recovery of critical materials from aqueous feedstocks.

Adsorbent↗

Mobility of heavy rare earth elements in magmatic-hydrothermal systems: Experimental determination of DyPO 4 solubility in supercritical fluids

Dysprosium (Dy) is part of the heavy rare earth elements (REE) and a critical component in the production of high-performance super magnets used in wind turbines, electric vehicles, and other green technologies. The HREE phosphate, xenotime, is commonly associated with hydrothermal systems, where the mobility, fractionation, and deposition of REE are controlled by the stability of aqueous complexes and solubility of REE minerals which depend on temperature, pressure, and fluid composition (salinity, pH, and ligand availability). Here, we conducted a series of synthetic DyPO 4 solubility experiments in NaCl-HCl-bearing aqueous solutions (pH of 2 at 25 °C) from 500 to 700 °C and 1.5 kbar using externally heated pressure vessels. DyPO 4 displays a strong prograde solubility with temperature across all studied fluid salinities (0–0.5 m NaCl). The DyPO₄ solubility isotherms at 500 °C, 600 °C, and 700 °C show a complex relationship with salinity where DyPO₄ solubility is highest (39.2–1552 ppm at 500–700 °C) in 0 m NaCl solutions, decreases strongly (21–331 ppm at 500–700 °C) in the 0.06 m NaCl solutions and remains relatively constant in the 0.25 m (42.8–248 ppm) and 0.5 m NaCl (40.2–124 ppm) solutions. Thermodynamic modeling suggests that pH increases as a function of temperature and salinity, and controls solubility due to the stability of chloride complexes (i.e., DyCl +2 and DyCl 2 + ) at 500–600 °C, transitioning to hydroxyl complexes (i.e., Dy(OH) 3 0 ) dominating at 700 °C and relatively alkaline pH. Comparison with NdPO 4 solubility data indicates that the light REE in monazite is significantly more soluble than the heavy REE in xenotime in saline fluids at high temperature (500–700 °C), implying efficient light/heavy REE fractionation in supercritical fluids. The lower solubility of DyPO 4 relative to NdPO 4 suggests that at high temperatures, acidic (pH 2–4), low-salinity (∼5 wt% NaCl) fluids will favor the precipitation of xenotime over monazite as it will cool from 700 °C to below 500 °C. These observations align with paragenetic mineral assemblages in NYF pegmatites (e.g., Baveno, Italy), where xenotime commonly immobilizes heavy REE during the high-temperature hydrothermal stages.

58 GEOSCIENCES↗

Selective transport of light vs. heavy rare earth elements by sulfate/bisulfate complexes in hydrothermal fluids

Here, this study explores the transport of rare earth elements (REE) in acidic sulfate-bearing hydrothermal fluids and the implications for the fractionation of light/heavy REE in critical mineral deposits. The speciation of Nd (light REE) and Yb (heavy REE) sulfate complexes were determined via in situ Raman spectroscopy using fused SiO 2 capillary cells up to 300 ºC at saturated water vapor pressure and in a hydrothermal diamond anvil cell up to 500 ºC and 540 MPa. The REE monosulfate (REESO 4 + ) and REE disulfate (REE(SO 4 ) 2 - ) species are stable below 150 to 250 ºC but become less stable at higher temperatures, particularly the light REE, due to the decreased solubility of REE sulfate solids. At higher pressure, these REE sulfate complexes display an increased stability field up to 400 ℃. The REE bisulfate complex (REEHSO 4 2+ ) was identified with a wide stability field below 400 ºC for the HREE in acidic Yb 2 (SO 4 ) 3 -bearing solutions, whereas in Nd 2 (SO 4 ) 3 -bearing solutions, the LREE bisulfate complex is restricted to below 100 ℃. These results suggest that bisulfate is a previously unrecognized selective ligand for heavy REE transport at low temperature in acidic oxidized hydrothermal fluids. Such fluids are responsible for hydrothermal alteration in many REE deposits. Prediction of phase stabilities across pressure, temperature, and composition space (P-T- x ) is crucial for predicting the role of aqueous REE sulfate complexes in the mobilization of REE in crustal fluids.

58 GEOSCIENCES↗

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗

Physics-based stabilized finite element approximations of the Poisson–Nernst–Planck equations

We present and analyze two stabilized finite element methods for solving numerically the Poisson–Nernst–Planck equations. The stabilization we consider is carried out by using a shock detector and a discrete graph Laplacian operator for the ion equations, whereas the discrete equation for the electric potential need not be stabilized. Discrete solutions stemmed from the first algorithm preserve both maximum and minimum discrete principles. For the second algorithm, its discrete solutions are conceived so that they hold discrete principles and obey an entropy law provided that an acuteness condition is imposed for meshes. Remarkably the latter is found to be unconditionally stable. We validate our methodology through transient numerical experiments that show convergence toward steady-state solutions.

97 MATHEMATICS AND COMPUTING↗

A Gaussian Process-Based extended Goldak heat source model for finite element simulation of laser powder bed fusion additive manufacturing process

In this study, laser powder bed fusion (L-PBF) additive manufacturing (AM) is a key enabling technology to manufacture highly complex and integrated metallic structures. In L-PBF AM process, the melting of the metal powders and the layers underneath can be governed by either “conduction mode” or “keyhole mode”, with the keyhole mode reportedly leading to porosity and decreased strength and ductility by many studies. In part scale simulations, finite element (FE) model is often used to study the temperature distribution during printing and to predict the residual stress, where a volumetric heat flux with a Gaussian or a double ellipsoidal (Goldak) distribution is often applied as the laser heat source. However, the above heat source models can only capture the melt pool shape in the conduction mode, and fail to capture the transition to keyhole melting mode when the process parameters change. To overcome this inaccuracy, an extended Goldak heat source model is proposed by introducing a laser penetration term as a function of laser parameters obtained from a Gaussian-Process (GP) model. The model is validated by “2D pad” AlSi10Mg L-PBF experiments under a wide range of laser power, scan speed, and laser focus offset, and the results show the model successfully captures the measured melt pool shape in all conditions.

36 MATERIALS SCIENCE↗

Surrogate modeling and optimization of the leaching process in a rare earth elements recovery plant

Critical minerals (CMs) and Rare Earth Elements (REEs) play a vital role in crucial infrastructure technologies such as renewable energy generation and batteries. Recovering them from waste materials has recently been found to significantly reduce environmental impact and supply chain costs related to these materials. In this work, we investigate surrogate modeling techniques aimed to simplify the modeling, simulation, and optimization of the leaching processes involved in CM and REE recovery flowsheets. As there is currently a lack of systematic studies on this topic, we perform extensive computational testing to ascertain which surrogate models are easier to construct and offer high predictive accuracy. Further, our results suggest that sparse quadratic models balance predictive accuracy and computational efficiency. Training and using these surrogates for global optimization of the leaching process requires two orders of magnitude fewer measurements and is up to four orders of magnitude faster than optimizing the original simulation using equation-oriented optimization or derivative-free optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A higher-order finite-element implementation of the nonlinear Fokker–Planck collision operator for charged particle collisions in a low density plasma

Collisions between particles in a low density plasma are described by the Fokker–Planck collision operator. In applications, this nonlinear integro-differential operator is often approximated by linearised or ad-hoc model operators due to computational cost and complexity. In this work, we present an implementation of the nonlinear Fokker–Planck collision operator written in terms of Rosenbluth potentials in the Rosenbluth–MacDonald–Judd (RMJ) form. The Rosenbluth potentials may be obtained either by direct integration or by solving partial differential equations (PDEs) similar to Poisson's equation: we optimise for performance and scalability by using sparse matrices to solve the relevant PDEs. We represent the distribution function using a tensor-product continuous-Galerkin finite-element representation and we derive and describe the implementation of the weak form of the collision operator. We present tests demonstrating a successful implementation using an explicit time integrator and we comment on the speed and accuracy of the operator. Finally, we speculate on the potential for applications in the current and next generation of kinetic plasma models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electrodeposition of near-equiatomic CoCuFeNi multi-principal element alloys from an acidic glycine-citrate-triton X100 aqueous electrolyte

Understanding the composition and morphology control of electrodeposited CoCuFeNi is the first step to finding a general strategy for developing electrodeposition processes of unconventional alloys with large redox potential differences and complicated deposition mechanisms. Here, in this work, we have successfully synthesized the near-equiatomic (<5 at% error) CoCuFeNi films with ~200nm thickness by electrodeposition from glycine-citrate-Triton X-100 acidic electrolytes. This system generally follows the Principle II in Brenner’s paradigm on alloy composition control in electrodeposition. X-ray diffraction (XRD) profiles show that the films only consist of one crystalline phase, different from the deposit from ammonia-citrate-boric acid electrolytes and the equilibrium phases predicted by CALPHAD. The near-equiatomic deposits at Ru substrates were successfully annealed at 400 ° C without significant intermixing between the substrate and the deposit, in which no phase separation of the crystalline phase was observed in its XRD profile. Xray photoelectron spectroscopy (XPS) reveals that some depositing elements (mainly Fe) exist as metal oxides. Cu is dissolved in the crystalline phases, stabilized by small crystalline domain size and the amorphous metal oxides inside the CoCuFeNi deposits.

CoCuFeNi↗

A robust spectral element implementation of the $k - τ$ RANS model in Nek5000/NekRS

The $k - ω$ Reynolds Averaged Navier Stokes (RANS) model is one of the industry standard approaches for modeling of turbulent flows. It performs better than the $k - ϵ$ model for low Reynolds number flows and is also more suitable for boundary layers with adverse pressure gradients. Major drawback of the model, however, is that the asymptotic value of $ω$ at the walls is singular, necessitating the use of a contrived “sufficiently” large value for $ω$ as the boundary condition for its transport equation. Here, this invariably leads to the solution being sensitive to near wall grid spacing. While an acceptable solution for low order (finite volume) methods, the excessive near wall gradients lead to persistent numerical stability issues in high order codes. To alleviate the problem, specifically in the context of the high order spectral element code Nek5000, a regularized $k - ω$ approach was formulated in our prior work (Tomboulides et al., 2018). The formulation, however, relies on the use of wall distance and its gradients for modeling the closure terms and can pose problems for simulations in complex geometries. This work presents a novel implementation of the $k - τ$ RANS model in Nek5000, where $τ = 1/ω$, eliminating the need for regularization, owing to the asymptotically bounded behavior of the source terms in the $τ$ transport equation, and also eliminating dependence on wall distance. Robustness and stability of the $k - τ$ model is ensured through implicit treatment of the source terms and their careful numerical implementation and demonstrated through several cases aimed at verification and validation. Studies include both canonical and engineering relevant problems, viz., turbulent channel flow, pipe flow, backward facing step, flow over NACA 0012 airfoil and flow in a T-junction. Results from the $k - τ$ model are shown to be consistent with regularized $k - ω$ model and also with the $k - ω$ SST model in OpenFOAM (for select studies). Comparison with experimental data is also shown, where available, to bolster validation efforts for the $k - τ$ model implementation through prediction of key turbulent quantities of interest.

Nek5000↗

Understanding the effect of refractory metal chemistry on the stacking fault energy and mechanical property of Cantor-based multi-principal element alloys

Multi-principal-element alloys (MPEAs) based on 3d-transition metals show remarkable mechanical properties. In this study, the stacking fault energy (SFE) in face-centered cubic (fcc) alloys is a critical property that controls underlying deformation mechanisms and mechanical response. Here, we present an exhaustive density-functional theory study on refractory- and copper-reinforced Cantor-based systems to ascertain the effects of refractory metal chemistry on SFE. We find that even a small percent change in refractory metal composition significantly changes SFEs, which correlates favorably with features like electronegativity variance, size effect, and heat of fusion. For fcc MPEAs, we also detail the changes in mechanical properties, such as bulk, Young's, and shear moduli, as well as yield strength. A Labusch-type solute-solution-strengthening model was used to evaluate the temperature-dependent yield strength, which, combined with SFE, provides a design guide for high-performance alloys. We also analyzed the electronic structures of two down-selected alloys to reveal the underlying origin of optimal SFE and strength range in refractory-reinforced fcc MPEAs. These new insights on tuning SFEs and modifying composition-structure-property correlation in refractory- and copper-reinforced MPEAs by chemical disorder, provide a chemical route to tune twinning- and transformation-induced plasticity behavior in fcc MPEAs.

36 MATERIALS SCIENCE↗

Enhanced rare earth element recovery with cross-linked glutaraldehyde-lanthanide binding peptides in foam-based separations

Lanthanide Binding Tag (LBT) peptides that coordinate selectively with lanthanide ions can be used to replace the energy intensive processes used for the separation of rare earth elements (REEs). These surface-active biomolecules, once selectively complexed with the trivalent REE cations, can adsorb to air/aqueous interfaces of bubbles for foam-based REEs recovery. Glutaraldehyde, an organic compound that is a homobifunctional crosslinker for proteins and peptides, can be used to enhance the adsorption and interfacial stabilization of lanthanide-bound peptides films. The stability of the interfacial cross-linked films was tested by measuring their dilational and shear surface rheological properties. Surface activity of the adsorbed species was analyzed using pendant drop tensiometry, while surface density and molecular arrangement were determined using x-ray reflectivity and x-ray fluorescence near total reflection. Glutaraldehyde cross-linked REE-peptide complexes enhance the adsorption of lanthanides to air-water interfaces, resulting in thicker interfacial structures. Subsequently, these thicker layers enhance the dilational and shear interfacial rheological properties. The interfacial film stabilization and REEs extraction promoted by the cross-linker presented in this work provides an approach to integrate glutaraldehyde as a substitute of common foam stabilizers such as polymers, surfactants, and particles to optimize the recovery of REEs when using biomolecules as extractants.

36 MATERIALS SCIENCE↗

Hourglass control in staggered-grid hydrodynamics using virtual element stabilization techniques

Numerical simulations using the staggered-grid hydrodynamics (SGH) discretization suffer from hourglass instabilities. In this work, we develop a stabilization method to suppress the hourglass instabilities using techniques from the virtual element method (VEM). The stiffness matrix of the VEM consists of two terms: the consistency matrix which is rank deficient and the stability matrix. Here, we first show that in two dimensions and on general polygons, the stiffness matrix of the SGH is identical to the consistency matrix of the linear VEM for both the diffusion equation and the linear elasticity equation. These analyses explain the origin of the hourglass instabilities of the SGH discretization method, and establish a theoretical foundation for our proposed stabilization method by augmenting the stiffness matrix of the SGH discretization using the VEM stability matrix. Then, we present numerical examples using Lagrangian SGH simulations. The numerical experiments demonstrate that the proposed VEM stabilization method is effective at eliminating hourglass modes in the SGH discretization.

97 MATHEMATICS AND COMPUTING↗

Angular-spatial hp -adaptivity for radiative transfer with discontinuous Galerkin spectral element methods

Radiative transfer is important for many science and engineering applications, and numerical simulations of radiative transfer can be challenging. For instance, the radiation field is seven-dimensional – three spatial, two angular, one wavelength, and one temporal – and often features steep gradients. Therefore, memory usage is a key issue. To reduce memory, some past work has investigated the use of adaptive mesh refinement (AMR), typically for either the spatial or angular coordinate, and typically for only h -adaptivity. Here, we propose the use of AMR for the spatial and angular coordinates together, and the use of h - and p -adaptivity together as hp -AMR for the potential for further memory savings. We implemented the proposed method for several test cases in two spatial and one angular dimension, with the discontinuous Galerkin spectral element method. These test cases featured highly anisotropic angular radiation, with or without steep spatial gradients. Our primary findings from these test cases were: (1) Angular hp -adaptivity can deliver the radiation solution with the same accuracy as, and with much less computational memory than, uniform angular h - or p -refinements, or angular h -adaptivity alone. This is most obvious when the incoming radiation is highly anisotropic, in which case the savings can be orders of magnitude. (2) Full spatial-angular hp -adaptivity is more efficient in solution representation, compared to solely spatial or solely angular -adaptivity. This is most evident when steep gradients are present in both the spatial and angular distribution. These results suggest that adaptive spatial- hp angular-refinement may perform well in large-scale seven-dimensional applications.

Adaptive refinement↗

Utilizing machine learning to predict tensile ductility and yield strength of CoNiV-based multi-principal elements alloys

This study explores the use of machine learning (ML) as a computational tool to accelerate the design of multi-principal element alloys (MPEAs) with improved tensile elongation. An ML model was trained using available experimental data from the literature along with theoretically derived features to predict yield strength (YS) and ductility. A subset of ML-predicted compositions—CoNiVFe, CoNiVTi, CoNiVTiFe, and CoCrNiVTi—was synthesized and evaluated through tensile testing. The ML model underpredicted YS by approximately 20–30 % and overpredicted ductility by 60–70 % for Ti-containing alloys. Microstructural analysis revealed that Ti segregation at interdendritic regions contributed to early fracture, leading to discrepancies in ductility predictions. Ti segregation at these regions likely drives the increased YS due to segregation strengthening. In contrast, the CoNiVFe alloy showed good agreement with both experimental YS and elongation, with prediction errors of ∼10.2 % and ∼20.7 %, respectively. Microstructural characterization revealed minimal segregation in this alloy, suggesting that the ML model can reliably predict the properties of alloys with little to no segregation. These findings highlight the capability of ML in predicting YS with good accuracy but underscore its limitations in capturing defect-driven failure mechanisms such as segregation-induced embrittlement.

36 MATERIALS SCIENCE↗