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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Limiting velocities and transonic dislocations in Mg

To accurately predict the mechanical response of materials, especially at high strain rates, it is important to account for dislocation velocities in these regimes. Under these extreme conditions, it has been hypothesized that dislocations can move faster than the speed of sound. However, the presence of such dislocations remains elusive due to challenges associated with measuring these experimentally. In this work, molecular dynamics simulations were used to investigate the dislocation velocities for the basal edge, basal screw, prismatic edge, and prismatic screw dislocations in Mg in the sub-, trans-, and supersonic regimes. Also, our results show that only prismatic edge dislocations achieve supersonic velocities. Furthermore, this work demonstrates that the discrepancy between the theoretical limiting velocity and the MD results for Mg is due to its sensitivity to large hydrostatic stress around the dislocation core, which was not the case for fcc metals such as Cu.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Extended defects-enhanced oxygen diffusion in ThO 2

Oxygen self-diffusion is key to understanding stoichiometry and defect structures in oxide nuclear fuels. Experimentally, low activation-barrier oxygen migration was found in ThO 2 , a candidate nuclear fuel, possibly due to short-circuit diffusion mechanisms. Here, we perform extensive molecular dynamics simulations to show that various types of extended defects can enhance oxygen self-diffusion with a much-reduced activation barrier in ThO 2 . In this work, we consider extended defects including 1D (dislocation), 2D (grain boundary), and 3D (void) defects. Due to the distinct characteristics of each type of extended defect, the modulation of oxygen diffusion varies. Further, these results provide a quantitative description of oxygen transport, which is significantly enhanced within a close distance (nanometer scale) from the extended defects. Among all these considered defects, grain boundary, particularly the low-energy $Σ$3 twin boundary, exhibits the strongest effect on increasing oxygen transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals

Understanding and predicting deformation twinning contributions to plastic deformation in BCC metals has been a long-standing challenge due to the interplay with dislocation slip and non-Schmid effects that render an asymmetry under tension and compression. This paper uses molecular dynamics simulations to understand the effect of unloading and grain orientation on deformation twinning in a nanocrystalline Fe (nc-Fe) system as a model BCC metal. The nc-Fe system is loaded under uniaxial stress tension and compression to understand the effect of grain orientation (Schmid effects) on deformation twinning behavior and the tension/compression asymmetry (non-Schmid effects). A new virtual texture analysis “VirTex” tool is used to understand the role of grain orientation on the nucleation of twins and their contributions to the observed stress–strain response. For certain grain orientations, the twinnability is observed to be different in tension and compression. In addition, the flow stress accommodation from twins in certain grains is observed to be different in tension and compression and different from that for the grains. Subsequent unloading leads to detwinning in the deformed microstructures, where the extent of detwinning depends on the strain from which the system is unloaded and on the morphology of the twin. Lastly, the simulations are carried out to analyze the role of the Schmid factor on the twinnability and asymmetry in tension and compression.

Kannan, Aadhithyan [University of Connecticut, Sto↗
DOE OSTI2025

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗
DOE OSTI2023

Plastic homogeneity in nanoscale heterostructured binary and multicomponent metallic eutectics: An overview

Heterostructured materials comprised of relatively soft/hard disparate phases typically exhibit composite strengthening but lack plastic deformability at ambient temperatures. However, heterostructured systems comprised of nanoscale phases can simultaneously enhance yield strength and strain hardening, thereby promoting uniform distribution of plastic flow. In this review, the atomic-scale deformation mechanisms in model systems of eutectic alloys, Al-Al 2 Cu and Al-Si, refined to nanoscales via laser rapid solidification are discussed, and compared with literature on multi-component (high entropy) eutectics such as Ni-Al-Fe-based with Cr and/or Co additions. The nano-lamellar Al-Al 2 Cu structures exhibit unit defect mechanisms not reported in monolithic Al 2 Cu intermetallic: localized shear on {0 1 1} and shear-induced faults on {1 2 1} planes, constrained by closely-spaced dislocation arrays in Al confined by Al/Al 2 Cu interfaces. The unexpected plasticity mechanisms are enabled by slip continuity in nanoscale Al-Al 2 Cu eutectics associated with the orientation relationship and interface habit planes. In nano-fibrous Al-Si eutectic, tensile ductility at strength approaching 600 MPa is observed resulting from dislocation plasticity in the nano-Al channels and cracking in Si nanofibers. Molecular dynamics simulations show that Al dislocations easily cross-slip (screw) or climb (edge) along Al-Si interfaces, making slip transmission difficult. The propagation of nano-cracks is suppressed by surrounding strain hardening Al, retaining good ductility of the sample, in spite of lack of direct slip transmission. Finally, the critical unit mechanisms of slip transmission and interface-enabled plasticity observed in nanoscale eutectic binary systems can also explain the strength-ductility relationship in multi-component eutectics and homogeneously distributed plastic flow with increasing microstructural heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses

Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute-solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute-solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute-solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SPARC: Structural properties associated with residue constraints

SPARC facilitates the generation of plausible hypotheses regarding underlying biochemical mechanisms by structurally characterizing protein sequence constraints. Such constraints appear as residues co-conserved in functionally related subgroups, as subtle pairwise correlations (i.e., direct couplings), and as correlations among these sequence features or with structural features. SPARC performs three types of analyses. First, based on pairwise sequence correlations, it estimates the biological relevance of alternative conformations and of homomeric contacts, as illustrated here for death domains. Second, it estimates the statistical significance of the correspondence between directly coupled residue pairs and interactions at heterodimeric interfaces. Third, given molecular dynamics simulated structures, it characterizes interactions among constrained residues or between such residues and ligands that: (a) are stably maintained during the simulation; (b) undergo correlated formation and/or disruption of interactions with other constrained residues; or (c) switch between alternative interactions. We illustrate this for two homohexameric complexes: the bacterial enhancer binding protein (bEBP) NtrC1, which activates transcription by remodeling RNA polymerase (RNAP) containing σ 54 , and for DnaB helicase, which opens DNA at the bacterial replication fork. Based on the NtrC1 analysis, we hypothesize possible mechanisms for inhibiting ATP hydrolysis until ADP is released from an adjacent subunit and for coupling ATP hydrolysis to restructuring of σ 54 binding loops. Based on the DnaB analysis, we hypothesize that DnaB ‘grabs’ ssDNA by flipping every fourth base and inserting it into cavities between subunits and that flipping of a DnaB-specific glutamine residue triggers ATP hydrolysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Porous amorphous silica (a-SiO 2 ) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO 2 and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO 2 with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (G IC ). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, G IC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.

42 ENGINEERING↗
DOE OSTI2022

Opening twisted polymer chains for simultaneously high printability and battery fast-charge

Fast-charging is key to the widespread adoption of battery-based electric vehicles. However, improving fast-charging through architecture optimization is expensive. To reduce costs and expand to commercialization, we applied roll-to-roll screen printing technology to create channels and decrease the tortuosity of electrodes. For the first time, this work successfully opened twisted polymer chains within high-solid-content inks to improve their screen printability and battery performance of as-printed electrodes. With LiNi 0.6 Mn 0.2 Co 0.2 O 2 as active materials, the 60% solid content ink presents superior screen printability after opening the twisted binder chains. As-printed electrode exhibits 33% higher charge capacity at 6 C than printed electrode with chains twisted ink at mass loading of 6.5 mg/cm 2 . Furthermore, coarse-grained molecular dynamics simulations are performed to study the underlying mechanism systematically. In conclusion, the new ink preparation procedure provides a scalable, effective strategy for manufacturing screen-printable battery ink and promotes screen-printed electrode technology.

25 ENERGY STORAGE↗
DOE OSTI2021

NRAP-open-IAM: A flexible open-source integrated-assessment-model for geologic carbon storage risk assessment and management

Large-scale implementation of geologic carbon storage (GCS) to help reduce atmospheric greenhouse gas emissions requires stakeholder confidence that injected CO2 will remain contained and that potential subsurface environmental risks are acceptably small and manageable. The U.S. Department of Energy’s National Risk Assessment Partnership (NRAP) has developed an open-source integrated assessment model (NRAP-Open-IAM) to help address questions about a potential GCS site’s ability to effectively contain injected CO 2 and protect groundwater and other overlying environmentally sensitive receptors. NRAP-Open-IAM allows a user to: (1) incorporate relevant site geologic and injection scenario data; (2) characterize important site features and events;(3) couple fast prediction models of various system components of the engineered geologic system; and (4) execute stochastic, dynamic simulation of whole GCS system performance, leakage risk assessment, and uncertainty quantification. NRAP-Open-IAM is available on GitLab (https://gitlab.com/NRAP/OpenIAM), and is accompanied by multiple application examples and detailed user and developer guides.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An experimental and computational analysis of combustion heat release transformation in dual fuel combustion

Dual fuel (DF) diesel-methane combustion, which employs a high-reactivity fuel (diesel) to ignite a low-reactivity fuel (methane), is a widely studied combustion strategy for internal combustion engines, with significant potential for engine-out emissions reductions without the need for major hardware modifications. A phenomenon, which has been reported in the DF literature, but not explained fully, is the transformation of the shape of the apparent heat release rate (AHRR) curve as the start of injection (SOI) of diesel is advanced beyond a certain threshold; coincidentally, this AHRR transformation is usually accompanied by a sharp decrease in engine-out emissions of oxides of nitrogen (NOx). The goal of the present work is to establish the underlying physical reason(s) that cause the AHRR transformation. The AHRR transformation was observed on a single cylinder research engine (SCRE) at an indicated mean effective pressure (IMEP) of 5 bar at a speed of 1500 rev/min. The transformation occurred over a range of SOIs from 330 to 320 crank angle degrees (CAD). While the 330 CAD SOI exhibited a typical two-stage AHRR curve, with a clearly definable first-stage peak followed by a second-stage AHRR with little-to-no low temperature heat release (LTHR) present and high engine-out NOx, the 320 CAD SOI exhibited a single-stage, Gaussian-like AHRR curve, with noticeable LTHR and at least one order-of-magnitude lower NOx emissions. Here, leveraging analysis of experimental data and three-dimensional computational fluid dynamic simulations, the authors show that the AHRR transformation is impacted mainly by differences in local equivalence ratio distributions within the cylinder at ignition onset for different diesel SOIs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

A unified non-equilibrium phase change model for injection flow modeling

The homogenous relaxation model (HRM) is one of the most widely used models to describe the liquid- gas phase transition. However, in its original formulation, it is unable to handle multispecies vapor-liquid equilibrium (VLE), which limits its applicability to single-component fluids. In this work, a unified non-equilibrium phase change model that considers the VLE of multicomponent mixtures is proposed building upon the HRM's structure. A time factor is introduced to mimic the effect of different phase change timescales due to different mechanisms, e.g., cavitation, flash-boiling, and evaporation. Here to assess the model's performance, computational fluid dynamics simulations of the internal and near-nozzle injection flow of the Engine Combustion Network's Spray G injector were performed using the nine-component PACE-20 fuel with both the unified model and the original HRM. The predicted fuel density in the near-nozzle region matched well with X-ray tomography measurements. The simulation results indicated that, whereas the HRM failed to capture the vaporization due to convective mixing between the fuel and ambient gas, the unified model performed well in predicting the mixing-driven vaporization and the corresponding evaporative cooling. Further comparisons using the nine-component fuel formula and a single-component fuel surrogate demonstrated the unified model's ability to predict preferential vaporization, which affects the predictions of local mixture composition and rate of vaporization. Finally, it is shown that the unified model is capable of representing multiple phase change mechanisms, and the relaxation time factor plays an important role in determining the degree of phase change due to the different mechanisms.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Detailed mixing measurements from single-hole converging ECN injectors using Rayleigh scattering

Time resolved liquid and vapor fields of dodecane and oxymethylene ethers are measured from Spray A-3 and Spray D using high speed Rayleigh scattering and diffuse back illumination at the Engine Combustion Network (ECN) Spray A condition of 900 K and 22.8 kg/m 3 . Global quantities including mixture fraction, vapor and liquid penetration, as well as spreading angle are measured. The mixture fraction fields and vapor penetration profiles are well predicted by the 1-D Musculus-Kattke model. The mixture fraction field and vapor penetration from Spray A-3 are similar to those measured from Spray A in previous works. Spray D exhibits higher mixture fraction fields and vapor penetration due to its larger nozzle diameter. The quasi-steady mixture fraction fields from these injectors scale well when distance from the injector is normalized by the nozzle diameter. The turbulent dissipation structures were also analyzed based on the orientation, thickness, and magnitude of the mixing layers. Furthermore, the orientation and thickness are similar to other measurements in atmospheric gas jets, while the magnitude is lower. The thickness and magnitude are subject to uncertainties due to limitations in the imaging resolution of the system but still provide an order of magnitude as a useful reference for comparison against computational fluid dynamic simulations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Ultra-low thermal resistance and pressure drop copper and copper-tungsten diamond-shaped pin fin cold plates for liquid cooling of electronics

Modern and future data centers face increasing cooling challenges due to increasing chip thermal design power and die size, along with the need to reduce energy consumption used for cooling. High performance cooling solutions that maintain a low chip junction temperature are needed to ensure electronics reliability. This work develops an ultra-low thermal resistance and low pressure drop 75 mm × 75 mm cold plate, intended for next-generation electronics cooling. The cold plate features an array of diamond-shaped pin fins and integrated copper tungsten heat spreader, selected for its low coefficient of thermal expansion which reduces thermomechanical deformation and allows for closer integration of the cold plate with silicon dies. Starting with 300 candidate designs, three-dimensional computational fluid dynamics simulations predict the thermal-hydraulic performance of cold plate subsections. The highest performing geometries are evaluated with high fidelity simulations. Four cold plates are manufactured for experiments: three with diamond-shaped pin fins and one with straights fins for comparison purposes. The cold plates are fabricated from copper-tungsten (CuW), copper (Cu), or aluminum-silicon-magnesium alloy (AlSi10Mg). The diamond-shaped pin fins achieve a roughly 15 % lower thermal resistance compared to the conventional straight fin microchannel. The highest performing design achieves a chip-to-coolant (including thermal interface material) thermal resistance of 9.0 K/kW in CuW and 6.9 K/kW in Cu under a 1 kW heat load with an inlet-to-outlet pressure drop of 9.0 kPa and water as the working fluid. This work demonstrates ultra-low thermal resistance and pressure drop cold plates for large die, high heat load applications, and shows that CuW is an attractive cold plate material for improved reliability in next generation data center cooling.

Coefficient of thermal expansion↗
DOE OSTI2026

Metal additively manufactured wavy fin cold-plate architecture for improved thermal-hydraulic performance

Rapid growth in artificial intelligence and data center workloads demands high-performance liquid cooling to manage increasing chip power. This study presents two metal-additive-manufactured cold plates with sinusoidal fins, constant-amplitude wavy fins and linearly variable-amplitude wavy fins and compares them against metal-additive-manufactured straight fins using experiments conducted at 1 kW heat dissipation as well as high-fidelity 3D conjugate computational fluid dynamic simulations. The cold plates were printed in AlSi10Mg material and underwent design using a Python-automated workflow prior to manufacture and testing. The experiments show that wavy fins reduce the normalized thermal resistance by 35 to 45 % at water flow rates from 1 to 4 LPM. At a fixed 20 kPa pressure drop, the variable-waviness design lowered peak surface temperature by 9 °C and thermal resistance by 51 %, while edge-channel maldistribution in the constant wavy fin design limited gains. A thermal resistance breakdown revealed that 55–63 % of the total thermal resistance in wavy designs comes from base heat conduction, 27–33 % from fin heat conduction, and 9–13 % from fin heat convection, indicating the need to address conduction bottlenecks. Parametric sweeps identify a 3 mm fin pitch as optimal, and that horizontal inlet/outlet manifolds further reduce pressure drop by 30–60 % and thermal resistance by 9–16 % relative to vertical inlet-outlet manifolds. The results yield comprehensive guidelines for fin geometry, manifold alignment, material selection and additive-manufacturing constraints to realize high-performance liquid-cooled cold plates for power-dense electronics.

3d printing↗
DOE OSTI2023

Deformation, dislocation evolution and the non-Schmid effect in body-centered-cubic single- and polycrystal tantalum

A physically-informed continuum crystal plasticity model is presented to elucidate deformation mechanisms, dislocation evolution and the non-Schmid effect in body-centered-cubic (bcc) tantalum widely used as a key structural material for mechanical and thermal extremes. We show the unified structural modeling framework informed by mesoscopic dislocation dynamics simulations is capable of capturing salient features of the large inelastic behavior of tantalum at quasi-static (10 -3 s -1 ) to extreme strain rates (5000 s -1 ) and at low (77 K) to high temperatures (873 K) at both single- and polycrystal levels. Here we also present predictive capabilities of the model for microstructural evolution in the material. To this end, we investigate the effects of dislocation interactions on slip activities, instability and the non-Schmid behavior at the single crystal level. Furthermore, ex situ measurements on crystallographic texture evolution and dislocation density growth are carried out for polycrystal tantalum specimens at increasing strains. Numerical simulation results also support that the modeling framework is capable of capturing the main features of the polycrystal behavior over a wide range of strains, strain rates and temperatures. The theoretical, experimental and numerical results at both single- and polycrystal levels provide critical insight into the underlying physical pictures for micro- and macroscopic responses and their relations in this important class of refractory bcc materials undergoing large inelastic deformations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailoring Cu-Zr gradient nanoglass structures: Influence of nanoparticle size and cooling rates on glass-glass interfaces

The study of gradient nanoglasses (GNGs) has gained attention due to their unique mechanical properties and potential applications in advanced materials. This study employs molecular dynamics simulations to synthesize a GNG using Cu-Zr metallic glass nanoparticles (NPs) sized from 3 to 15 nm. The NPs were produced by melting and quenching metallic clusters at a relatively slow quench rate of 10 9 K/s. The synthesis of GNG is elucidated along with the characterization of its heterogeneous metallic glass nanostructure. A seamless GNG structure is formed through cold compression of Cu 64 Zr 36 amorphous NPs of varying sizes. The influence of NP size on the GNG structure is investigated, utilizing deeply relaxed NPs, which exhibit a characteristic Cu segregation pattern on their surfaces. The results highlight an increase in structural heterogeneity due to heterogeneous mass transport and the development of local composition and density variations caused by Cu segregation at glass-glass interfaces (GGIs). A reduction in NP size is correlated with decreased Cu atomic displacements and local density at GGIs, suggesting that larger NPs may produce stronger GGIs. This research presents a novel methodology for synthesizing heterogeneous metallic glasses, demonstrating the capacity to control and customize nanostructure heterogeneity through the manipulation of NP sizes and cooling rates. Furthermore, these findings enhance our understanding of structural evolution during nanoglass synthesis and lay the foundation for further exploration in nanomaterial synthesis and characterization.

36 MATERIALS SCIENCE↗