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At least 109 records · Page 6

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models

Here, we propose an efficient end-to-end deep learning method for solving nonlocal Allen–Cahn (AC) and Cahn–Hilliard (CH) phase-field models. One motivation for this effort emanates from the fact that discretized partial differential equation-based AC or CH phase-field models result in diffuse interfaces between phases, with the only recourse for remediation is to severely refine the spatial grids in the vicinity of the true moving sharp interface whose width is determined by a grid-independent parameter that is substantially larger than the local grid size. In this work, we introduce non-mass conserving nonlocal AC or CH phase-field models with regular, logarithmic, or obstacle double-well potentials. Because of non-locality, some of these models feature totally sharp interfaces separating phases. The discretization of such models can lead to a transition between phases whose width is only a single grid cell wide. Another motivation is to use deep learning approaches to ameliorate the otherwise high cost of solving discretized nonlocal phase-field models. To this end, loss functions of the customized neural networks are defined using the residual of the fully discrete approximations of the AC or CH models, which results from applying a Fourier collocation method and a temporal semi-implicit approximation. To address the long-range interactions in the models, we tailor the architecture of the neural network by incorporating a nonlocal kernel as an input channel to the neural network model. We then provide the results of extensive computational experiments to illustrate the accuracy, predictive capabilities, and cost reductions of the proposed method.

42 ENGINEERING↗

Ultrasonic inspection of a diffusion-bonded platelet rocket chamber liner

An ultrasonic inspection technique, which applies pulse-echo technology for examining the rocket chamber's liner-to-jacket interface was developed, which makes it possible to characterize disbonded layers in intimate contact. The method was used to inspect a simulated flat-geometry rocket chamber liner structure with debonded liner layers and to validate the use of boron nitride powder as a flaw introduction technique.

Matson, Douglas M.↗

A mass-transfer particle-tracking method for simulating transport with discontinuous diffusion coefficients

The problem of a spatially discontinuous diffusion coefficient (D(x)) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow properties. To date, mass-transfer particle-tracking (MTPT) methods, a family of Lagrangian methods in which diffusion is jointly simulated by random walk and diffusive mass transfers, have been unable to solve this problem. This manuscript presents a new mass-transfer (MT) algorithm that enables MTPT methods to accurately solve the problem of discontinuous D(x). To achieve this, we derive a semi-analytical solution to the discontinuous D(x) problem by employing a predictor-corrector approach, and we use this semi-analytical solution as the weighting function in a reformulated MT algorithm. Furthermore, this semi-analytical solution is generalized for cases with multiple 1D interfaces as well as for 2D cases, including a 2 × 2 tiling of 4 subdomains that corresponds to a numerically-generated diffusion field. The solutions generated by this new mass-transfer algorithm closely agree with an analytical 1D solution or, in more complicated cases, trusted numerical results, demonstrating the success of our proposed approach.

42 ENGINEERING↗

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗

Multimaterial 3D Printing in Activating Bath Enables In Situ Polymerization of Thermosets with Intricate Geometries and Diverse Elastic Behaviors

Polydicyclopentadiene, p(DCPD), is a high‐performance thermoset valued for its exceptional toughness, strength, and stiffness. When copolymerized with 1,5‐cyclooctadiene (COD), its mechanical properties can be tuned from glassy to rubbery at room temperature. While frontal polymerization enables a rapid and energy‐efficient route to 3D print DCPD‐based materials, challenges such as ink shelf life and gravitational distortion, especially in direct ink writing of soft COD‐rich formulations, must be considered. Here, a complementary chemical strategy is presented, embedded 3D printing, that enables localized in situ polymerization of printed DCPD/COD inks within a reactive support matrix. The matrix provides both physical support and a reservoir of chemical activator, which diffuses into the ink, activates a latent bis(N‐heterocyclic carbene) Ru precatalyst, and initiates ring‐opening metathesis polymerization. Curing begins at the ink–matrix interface and propagates inward via diffusion, stabilizing the interface and preventing capillary‐driven deformation regardless of the matrix yield stress. This approach eliminates the need for cold storage, external curing, or photoinitiation, significantly expanding the processing window. Using this method, diverse thermosetting and elastomeric architectures are fabricated with features as small as 5 µm and aspect ratios of 100, including interlinked chains, shallow spherical shells exhibiting snap‐through buckling, and hair‐like fin arrays inaccessible through traditional techniques.

chemical activation↗

Grain boundary effects in high-temperature liquid-metal dealloying: a multi-phase field study

Abstract A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying, specifically considering the role of grain boundaries. A semi-implicit time-stepping algorithm using spectral methods is implemented, which enables simulating large 2D and 3D domains over long time scales while still maintaining a realistic interfacial thickness. Simulations reveal a mechanism of coupled grain–boundary migration to maintain equilibrium contact angles with the topologically complex solid–liquid interface, which locally accelerates diffusion-coupled growth of a liquid channel into the precursor. This mechanism asymmetrically disrupts the ligament connectivity of the dealloyed structure in qualitative agreement with published experimental observations. The grain boundary migration-assisted corrosion channels form even for precursors with small amounts of the dissolving alloy species, below the parting limit . The activation of this grain boundary dealloying mechanism depends strongly on grain boundary mobility.

36 MATERIALS SCIENCE↗

Thermally Stable Ruthenium Contact for Robust p‑Type Tellurium Transistors

Tellurium (Te) is attractive for p-channel transistors due to its high hole mobility. Despite having a low thermal budget suitable for back-end-of-line (BEOL) monolithic integration, the practical realization of Te transistors is hindered by its thermal stability. In this work, we investigate thermal stability for Te thin films grown via scalable thermal evaporation. Our findings identify ruthenium as a more thermally stable contact for p-type Te transistors, capable of withstanding temperatures up to 250 °C. Ruthenium exhibits significantly lower diffusivity in Te compared to other contact metals commonly used such as nickel and palladium. Using the transfer-length method, we measured a contact resistance of 1.25 kΩ·μm at the ruthenium-tellurium interface. Additionally, the incorporation of high-κ ZrO2 encapsulation not only suppresses the sublimation of the Te channel at elevated temperatures but also serves as the gate dielectric in top-gate devices operating at 1 V, achieving an on/off current ratio of 105.

Rahman, I K M Reaz↗

Negligible magnetic losses at low temperatures in liquid phase epitaxy grown Y 3 Fe 5 O 12 films

Yttrium iron garnet (Y 3 Fe 5 O 12 ; YIG) has a unique combination of low magnetic damping, high spin-wave conductivity, and insulating properties that make it a highly attractive material for a variety of applications in the fields of magnetics and spintronics. While the room-temperature magnetization dynamics of YIG have been extensively studied, there are limited reports correlating the low-temperature magnetization dynamics to the material structure or growth method. Here, in this study, we investigate liquid phase epitaxy grown YIG films and their magnetization dynamics at temperatures down to 10 K. We show there is a negligible increase in the ferromagnetic resonance linewidth down to 10 K, which is unique when compared with YIG films grown by other deposition methods. From the broadband ferromagnetic resonance measurements, polarized neutron reflectivity, and scanning transmission electron microscopy, we conclude that these liquid phase epitaxy grown films have negligible rare-earth impurities present, specifically the suppression of Gd diffusion from the Gd 3 Ga 5 O 12 (GGG) substrate into the Y 3 Fe 5 O 12 film, and therefore negligible magnetic losses attributed to the slow-relaxation mechanism. Overall, liquid phase epitaxy YIG films have a YIG/GGG interface that is five times sharper and have ten times lower ferromagnetic resonance linewidths below 50 K than comparable YIG films by other deposition methods. Thus, liquid phase epitaxy grown YIG films are ideal for low-temperature experiments/applications that require low magnetic losses, such as quantum transduction and manipulation via magnon coupling.

36 MATERIALS SCIENCE↗

Domain decomposition algorithms and computation fluid dynamics

In the past several years, domain decomposition was a very popular topic, partly motivated by the potential of parallelization. While a large body of theory and algorithms were developed for model elliptic problems, they are only recently starting to be tested on realistic applications. The application of some of these methods to two model problems in computational fluid dynamics are investigated. Some examples are two dimensional convection-diffusion problems and the incompressible driven cavity flow problem. The construction and analysis of efficient preconditioners for the interface operator to be used in the iterative solution of the interface solution is described. For the convection-diffusion problems, the effect of the convection term and its discretization on the performance of some of the preconditioners is discussed. For the driven cavity problem, the effectiveness of a class of boundary probe preconditioners is discussed.

Chan, Tony F.↗

Electrical Analysis of Pulsed Laser Annealed Poly-Si:Ga/SiOx Passivating Contacts

High-efficiency single crystalline silicon (c-Si) solar cells require precise control of dopant diffusion profiles and highly active doping concentrations through thermal annealing. Conventional furnace annealing has been successfully employed for dopant diffusion in aluminum back-surface field (Al-BSF), passivated emitter and rear contact (PERC), and Topcon cells. However, furnace annealing limits some next-generation polycrystalline silicon (poly-Si) on SiOx passivating contacts. This limitation largely affects p-type passivating contacts by not being able to: 1) control the dopant diffusion accurately to prevent B segregation at the SiOx and c-Si interface; and 2) provide highly activated doping concentrations for low contact resistivity. In this contribution, we use a nanosecond excimer laser to examine the passivation quality and electrical performance of both B- and Ga-doped poly-Si/SiOx passivating contacts. The core of this method is to take advantage of the nonequilibrium nature of the anneal through rapid melting and recrystallizing the poly-Si in a short timescale and to achieve doping concentrations above the solid solubility limit. Simulations were performed on polished surfaces to visualize the doping diffusion profiles under different laser conditions, and secondary ion mass spectrometry (SIMS) was used to verify the experimental diffusion profiles post pulsed laser melting (PLM). The results show the dopant diffusion profiles can be tuned precisely through PLM. The electrical analysis using VdP-Hall measurements reveals that the active doping concentration reached 10^21 cm-3 for B and ~2×10^21 cm-3 for Ga in poly-Si, far exceeding their solid solubility limit in Si, with a nearly 100% dopant activation achieved for B, and 20% for Ga. This highly activated dopant profile results in a low contact resistivity of <15 mO·cm^2 for B-doped contacts and <40 mO·cm^2 for Ga-doped contacts. We demonstrate that the passivation quality of the laser annealed contacts shows a linear dependency with the laser energy density and the number of pulses. PLM was also performed on random pyramid textured samples, and we found that preferential melting exists for the tips of pyramids, which can be pursued further for selective pinhole opening. Additionally, we perform thermal stability tests of these hyperdoped passivating contacts and show that under certain laser conditions, the B-doped samples exhibit good thermal stability with near full activation for temperatures up to 800°C. Lastly, we transfer this technique to a larger area by overlapping laser spots and show uniform passivation quality and electrical performance. We are currently implementing this PLM annealed p-type passivating contacts into double-side back-junction poly-Si/SiOx passivating contact devices. Our results show that PLM can not only enable the next generation of high-efficiency c-Si photovoltaics technology but can also benefit the c-Si integrated circuit industry through hyperdoping other semiconductors with atoms that may otherwise have a low solubility.

doping diffusion profile↗

Chemical and Electronic Structure at the Interface between a Sputter-Deposited Zn(O,S) Buffer and a Cu(In,Ga)(S,Se) 2 Solar Cell Absorber

The chemical and electronic structure of the interface between a sputter-deposited Zn(O,S) buffer layer and an industrial Cu(In,Ga)(S,Se) 2 (CIGSSe) absorber for thin-film solar cells is investigated with X-ray and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy. We find a CIGSSe absorber surface band gap of 1.61 (±0.14) eV, which is significantly increased as compared to the minimal value derived with bulk-sensitive methods (≈1.1 eV). We find no indication for diffusion of absorber elements into the buffer layer. Surface- and bulk-sensitive measurements of the buffer layer suggest the presence of S-Zn and S-O bonds in the Zn(O,S) layer. We find that the naturally existing downward band bending toward the CIGSSe absorber surface is increased by the formation of the interface, likely enhancing carrier separation under illumination. We also derive a flat conduction band alignment, in line with the reported high conversion efficiencies of corresponding large-area solar cells.

14 SOLAR ENERGY↗

In Situ Atomic Tracking on the Interfacial Etching and Reconfiguration of Cu-ReSe 2 Contact during Thermal Annealing

The Schottky barrier height can be greatly affected by the metal diffusion, reaction, and covalent bonding formation at the contact. Exploring novel methods and revealing the fundamental mechanisms for contact engineering are of vital importance for microelectronic devices. Here, in this study, the annealing induced interfacial reactions at Cu-ReSe 2 contact are dynamically revealed from the atomic scale. Accompanied by the diffusion of Se to Cu, ReSe 2 is gradually decomposed to a thin Re interlayer through a “chain-by-chain” manner. Theoretical calculations show that the Cu atoms can facilitate the chemical bond breaking of ReSe 2 , significantly lowering the Se diffusion energy barrier toward Cu. The formed Re/ReSe 2 heterostructure presents a metal-like band structure, which underscores the critical role of Cu in altering the interfacial chemistry and promoting carrier transport across the interface. Our results can provide vital insights into the contact properties of ReSe 2 and provide a possible method for fabricating high-performance ReSe 2 -based devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Diffusion welding of MA 6000 and a conventional nickel-base superalloy

A feasibility study of diffusion welding the oxide dispersion strengthened (ODS) alloy MA 6000 to itself and to conventional Ni-base superalloy Udimet 700 was conducted. Butt joints between MA 6000 pieces and lap joints between Udimet 700 and the ODS alloy were produced by hot pressing for 1.25 hr at temperatures ranging from 1000 to 1200 C (1832-2192 F) in vacuum. Following pressing, all weldments were heat treated and machined into mechanical property test specimens. While three different combinations of recrystallized and unrecrystallized MA 6000 butt joints were produced, the unrecrystallized to unrecrystallized joint was most successful as determined by mechanical properties and microstructural examination. Failure to weld the recrystallized material probably related to a lack of adequate deformation at the weld interface. While recrystallized MA 6000 could be diffusion welded to Udimet 700 in places, complete welding over the entire lap joint was not achieved, again due to the lack of sufficient deformation at the faying surfaces. Several methods are proposed to promote the intimate contact necessary for diffusion welding MA 6000 to itself and to superalloys.

Moore, T. J.↗

CO2 mass transfer enhancement of aqueous amine solvents by particle additives

The present invention relates to methods for improving carbon capture by providing particles within an amine solvent. The particles provide for increased turbulence at the interface between the counter-flowing gas and solvent, which allows for increased amine and carbamate salt diffusion between the liquid film and bulk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Convection of tin in a Bridgman system. I - Flow characterization by effective diffusivity measurements

An electrochemical titration method was used to investigate the dynamic states in a cylindrical layer of convecting tin. The liquid tin was contained in a cell, with curved boundaries made of quartz and flat boundaries made of a solid state electrolyte - yttria-stabilized zirconia (YSZ). The electrolyte acted as a window through which a trace amount of oxygen could be pumped in or out by the application of a constant voltage. The concentration at the YSZ interface was monitored by operating the electrochemical cell in the galvanic mode. Experimentally determined effective diffusivities of oxygen were compared with the molecular diffusivity. Dynamic states in the convective flow were thus inferred. Temperature measurements were simultaneously made in order to identify the onset of oscillations from a steady convective regime. The experiments were conducted for two different aspect ratios for various imposed temperature gradients and two different orientations with respect to gravity. Transcritical states were identified and comparison to two-dimensional numerical models were made.

Sears, B.↗

Process modelling for materials preparation experiments

The main goals of the research under this grant consist of the development of mathematical tools and measurement techniques for transport properties necessary for high fidelity modelling of crystal growth from the melt and solution. Of the tasks described in detail in the original proposal, two remain to be worked on: development of a spectral code for moving boundary problems, and development of an expedient diffusivity measurement technique for concentrated and supersaturated solutions. We have focused on developing a code to solve for interface shape, heat and species transport during directional solidification. The work involved the computation of heat, mass and momentum transfer during Bridgman-Stockbarger solidification of compound semiconductors. Domain decomposition techniques and preconditioning methods were used in conjunction with Chebyshev spectral methods to accelerate convergence while retaining the high-order spectral accuracy. During the report period we have further improved our experimental setup. These improvements include: temperature control of the measurement cell to 0.1 C between 10 and 60 C; enclosure of the optical measurement path outside the ZYGO interferometer in a metal housing that is temperature controlled to the same temperature setting as the measurement cell; simultaneous dispensing and partial removal of the lower concentration (lighter) solution above the higher concentration (heavier) solution through independently motor-driven syringes; three-fold increase in data resolution by orientation of the interferometer with respect to diffusion direction; and increase of the optical path length in the solution cell to 12 mm.

Rosenberger, Franz↗

A space-time adaptive finite element method with exponential time integrator for the phase field model of pitting corrosion

In this paper we propose a space-time adaptive finite element method for the phase field model of pitting corrosion, which is a parabolic partial differential equation system consisting of a phase variable and a concentration variable. A major challenge in solving this phase field model is that the problem is very stiff, which makes the time step size extremely small for standard temporal discretizations. Another difficulty is that a high spatial resolution is required to capture the steep gradients within the diffused interface, which results in very large number of degrees of freedom for uniform meshes. To overcome the stiffness of this model, we combine the Rosenbrock–Euler exponential integrator with Crank–Nicolson scheme for the temporal discretization. Moreover, by exploiting the fact that the speed of the corroding interface decreases with time, we derive an adaptive time stepping formula. For the spatial approximation, we propose a simple and efficient strategy to generate adaptive meshes that reduces the computational cost significantly. Thus, the proposed method utilizes local adaptivity and mesh refinement for efficient simulation of the corrosive dissolution over long times in heterogeneous media with complex microstructures. We also present an extensive set of numerical experiments in both two and three dimensional spaces to demonstrate efficiency and robustness of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Coupling Surface Flow with High-performance Subsurface Reactive Flow and Transport Code PFLOTRAN

Water exchange between the surface and subsurface is important for both water resource management and environmental protection. In this paper, we develop coupled surface and subsurface flow simulation capability in a parallel subsurface flow and reactive transport code PFLOTRAN. We sequentially couple the diffusion wave-based surface flow with the subsurface flow governedby the Richards equation in PFLOTRAN. These two flow domains are linked with a boundary condition switching method that ensures continuity of pressure and flux at the surface-subsurface interface. We verify the coupled code against other existing hydrologic models and observation data using a number of numerical experiments. The coupled hydrological model exhibits good performance in strong parallel scaling tests. The new coupled surface and subsurface simulator significantly advance community simulation capability towards improving integrated hydrologic and biogeochemical understanding of complex systems such as watersheds and river corridors. Keywords: Surface flow, Integrated hydrological modeling, Boundary condition switching, Parallel computing

Wu, Runjian↗