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At least 1,297 records · Page 72

Latent space dynamics identification for interface tracking with application to shock-induced pore collapse

Capturing sharp, evolving interfaces remains a central challenge in reduced-order modeling, especially when data is limited and the system exhibits localized nonlinearities or discontinuities. Here, we propose LaSDI-IT (Latent Space Dynamics Identification for Interface Tracking), a data-driven framework that combines low-dimensional latent dynamics learning with explicit interface-aware encoding to enable accurate and efficient modeling of physical systems involving moving material boundaries. At the core of LaSDI-IT is a revised autoencoder architecture that jointly reconstructs the physical field and an indicator function representing material regions or phases, allowing the model to track complex interface evolution without requiring detailed physical models or mesh adaptation. The latent dynamics are learned through linear regression in the encoded space and generalized across parameter regimes using Gaussian process interpolation with greedy sampling. We demonstrate LaSDI-IT on the problem of shock-induced pore collapse in high explosives, a process characterized by sharp temperature gradients and dynamically deforming pore geometries. The method achieves relative prediction errors below 9% across the parameter space, accurately recovers key quantities of interest such as pore area and hot spot formation, and matches the performance of dense training with only half the data. This latent dynamics prediction was 10 6 times faster than the conventional high-fidelity simulation, proving its utility for multi-query applications. These results highlight LaSDI-IT as a general, data-efficient framework for modeling discontinuity-rich systems in computational physics, with potential applications in multiphase flows, fracture mechanics, and phase change problems.

Gaussian process↗

X-ray Laue Diffraction Microscopy in 3D at the Advanced Photon Source

Studies of materials on mesoscopic length-scales require a penetrating structural probe with submicron point-to-point spatial resolution. The principle research activities at beamline 34-ID-E of the Advanced Photon Source (APS) involve development of exciting new micro-/nano-diffraction techniques for characterization and microscopy in support of both applied engineering and fundamental materials research. Taking advantage of the high brightness of the source, advanced focusing mirrors, a novel depth profiling technique, and high-speed area detectors, three-dimensional scanning Laue diffraction microscopy provides detailed local structural information of crystalline materials, such as crystallographic orientation, orientation gradients, and strain tensors. It is general and applicable to single-crystal, polycrystalline, composite, deformed, and functionally graded materials. Applications include 3D diffraction investigations for a diverse and growing user community with interests in materials deformation, electro-migration, recrystallization, fatigue, solid-solution precipitation, high-pressure environments, and condensed matter physics.

43 PARTICLE ACCELERATORS↗

Casimir force in presence of multi layer magnetodielectric slabs

Research Highlights: > The Casimir force has been obtained in the presence of some dielectrics. > The approach is based on a Lagrangian. > It can be generalized to include the rough surfaces. > Finite temperature correction can be easily obtained. - Abstract: By using the path-integral formalism, electromagnetic field in the presence of some linear, isotropic magnetodielectric slabs is quantized and related correlation functions are found. In the framework of path-integral techniques, Casimir force between two infinitely large, parallel and ideal conductors, with a different number of magnetodielectric slabs in between, is obtained by calculating the Green's function corresponding to each geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dynamic Implications of Noncovalent Interactions in Amphiphilic Single-Chain Polymer Nanoparticles

Single-chain polymer nanoparticles (SCNPs) combine the chemical diversity of synthetic polymers with the intricate structure of biopolymers, generating versatile biomimetic materials. The mobility of polymer chain segments at length scales similar to secondary structural elements in proteins is critical to SCNP structure and thus function. However, the influence of noncovalent interactions used to form SCNPs (e.g., hydrogen-bonding and biomimetic secondary-like structure) on these conformational dynamics is challenging to quantitatively assess. To isolate the effects of noncovalent interactions on SCNP structure and conformational dynamics, we synthesized a series of amphiphilic copolymers containing dimethylacrylamide and monomers capable of forming these different interactions: (1) di(phenylalanine) acrylamide that forms intramolecular β-sheet-like cross-links, (2) phenylalanine acrylamide that forms hydrogen-bonds but lacks a defined local structure, and (3) benzyl acrylamide that has the lowest propensity for hydrogen-bonding. Each SCNP formed folded structures comparable to those of intrinsically disordered proteins, as observed by size exclusion chromatography and small angle neutron scattering. The dynamics of these polymers, as characterized by a combination of dynamic light scattering and neutron spin echo spectroscopy, was well described using the Zimm with internal friction (ZIF) model, highlighting the role of each noncovalent interaction to additively restrict the internal relaxations of SCNPs. These results demonstrate the utility of local scale interactions to control SCNP polymer dynamics, guiding the design of functional biomimetic materials with refined binding sites and tunable kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interfacial structure of SrZr x Ti 1-x O 3 films on Ge

The interfacial structure of SrZr x Ti 1-x O 3 films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZr x Ti 1-x O 3 /Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.

36 MATERIALS SCIENCE↗

Depth-dependent atomic valence determination by synchrotron techniques

The properties of many materials can be strongly affected by the atomic valence of the contained individual elements, which may vary at surfaces and other interfaces. These variations can have a critical impact on material performance in applications. In this work, a non-destructive method for the determination of layer-by-layer atomic valence as a function of material thickness is presented for La 0.7 Sr 0.3 MnO 3 (LSMO) thin films. The method utilizes a combination of bulk- and surface-sensitive X-ray absorption spectroscopy (XAS) detection modes; here, the modes are fluorescence yield and surface-sensitive total electron yield. The weighted-average Mn atomic valence as measured from the two modes are simultaneously fitted using a model for the layer-by-layer variation of valence based on theoretical model Hamiltonian calculations. Using this model, the Mn valence profile in LSMO thin film is extracted and the valence within each layer is determined to within an uncertainty of a few percent. The approach presented here could be used to study the layer-dependent valence in other systems or extended to different properties of materials such as magnetism.

Hamiltonian calculations↗

Efficient mapping between void shapes and stress fields using Deep Convolutional Neural Networks with sparse data

Establishing fast and accurate structure-to-property relationships is an important component in the design and discovery of advanced materials. Physics-based simulation models like the finite element method (FEM) are often used to predict deformation, stress, and strain fields as a function of material microstructure in material and structural systems. Such models may be computationally expensive and time intensive if the underlying physics of the system is complex. This limits their application to solve inverse design problems and identify structures that maximize performance. In such scenarios, surrogate models are employed to make the forward mapping computationally efficient to evaluate. However, the high dimensionality of the input microstructure and the output field of interest often renders such surrogate models inefficient, especially when dealing with sparse data. Deep convolutional neural network (CNN) based surrogate models have shown great promise in handling such high-dimensional problems. In this paper, a single ellipsoidal void structure under a uniaxial tensile load represented by a linear elastic, high-dimensional and expensive-to-query, FEM model. We consider two deep CNN architectures, a modified convolutional autoencoder framework with a fully connected bottleneck and a UNet CNN, and compare their accuracy in predicting the von Mises stress field for any given input void shape in the FEM model. Additionally, a sensitivity analysis study is performed using the two approaches, where the variation in the prediction accuracy on unseen test data is studied through numerical experiments by varying the number of training samples from 20 to 100.

surrogate modeling; convolutional neural networks;↗

The fundamentals of plastic deformation: several case studies of plasticity in confined volumes

Plasticity in small volumes is significantly different than in large, bulk-like specimens. The strength of materials in the micron and sub-micron regime depends not only on the microstructure but also on the size of the material. Given that a number of important mechanical processes occur at these length scales, it is important to build a comprehensive understanding of these materials and processes. This work examines several different processes in small volumes. The motion of dislocations in the drag regime are examined as a function of material volume which exhibits higher drag than in the bulk. The stability of single arm sources are also investigated using molecular dynamics. Finally, dislocation nucleation from the free surface is investigated using both atomistic as well as continuum models. These results provide a better understanding of plastic processes in confined volumes.

Weinberger, Christopher Robert↗

Catalytic Difunctionalization of Cyclic Dienes: Direct Entry to Novel ROMP Monomers

We developed a catalytic platform to convert simple hydrocarbon feedstocks into valuable, tunable materials by leveraging nickel-catalyzed difunctionalization of cyclic dienes to access a novel class of cyclic alkene monomers. These monomers undergo ring-opening metathesis polymerization (ROMP) to yield sequence-controlled polymers with defined stereochemistry. Through mechanistic studies and catalyst optimization, we established a scalable, gram-level synthesis for selective diarylation, and expanded the reaction scope to include arylalkylation through rationally tuning the organoboron coupling partner. The resulting polymers were systematically studied to understand how steric, electronic, and stereochemical features influence polymerization behavior and bulk material properties. Functionalized derivatives bearing sulfonated groups were explored as proton-exchange membranes, and chemical recycling pathways were developed to recover monomers from the final materials. This work bridges small-molecule catalysis and macromolecular design, enabling access to tunable, recyclable polymers from abundant hydrocarbon starting materials.

36 MATERIALS SCIENCE↗

Fabrication and properties of functionally graded NiAl/Al2O3 composites

A modified sedimentation process was used in the production of a functionally gradient material (FGM), NiAl/Al2O3. A simple finite element model was used to guide our design and fabrication efforts by estimating residual stress states as a function of composite structure. This approach could lead to tailored designs that enhance or avoid specific residual stress states. Thermal cycling tests were factored into the model to predict time dependent or steady-state internal temperature and stress profiles. Four-point bend tests were conducted to establish the mechanical load-displacement behavior of a single interlayer FGM at room temperature, 800 and 1000 K. Room temperature bend strength of the FGM was 3-4 times that of the base NiAl. At elevated temperatures, composite fracture occurred in a gradual, noncatastrophic mode involving NiAl retardation of a succession of cracks originating in the alumina face.

Miller, D. P.↗

HeteroFoaM at USC

This video describes the HeteroFoam Center at USC.

30 DIRECT ENERGY CONVERSION↗

Predicted polymorph manipulation in an exotic double perovskite oxide

Predicted polymorph manipulation offers a cutting-edge route to design function-oriented materials in an exotic double perovskite-related oxide A 2 BB'O 6 with small A-site cations. Herein, first-principles density functional theory calculations in light of the equation of state for solid, for the first time, was used to predict the Mg 3 TeO 6 (R$\bar{3}$) with combining macron])-to-perovskite (P2 1 /n) type phase transition in Mn 3 TeO 6 at around 5 GPa, regardless of the deployment of magnetic interactions. The high-pressure synthesis and synchrotron diffraction crystal structure analysis corroborated experimentally the polymorph variation in Mn 2 2+ Mn 2+ Te 6+ O 6 , which was accompanied by a 13 K increase in the antiferromagnetic ordering temperature (37 K) in the high-pressure perovskite polymorph compared to that of the ambient-pressure R$\bar{3}$ phase (24 K). The magnetodielectric coupling remains up to 50 K with the maximum being around the magnetic ordering temperature in the perovskite Mn 3 TeO 6 . Thus, the predicted polymorph manipulation here offers the possibility of discovering accelerated materials by inverse design in exotic perovskite oxides.

36 MATERIALS SCIENCE↗

Impact of hydrogen bonding pendant groups in polymer grafted nanoparticles on interlayer adhesion and mechanical properties in material extrusion printing

The addition of nanoparticles or copolymer grafted nanoparticles (CPGNPs) to polymeric matrices greatly improves thermomechanical properties of the resulting nanocomposite, but corresponding studies of nanocomposite systems created by 3D printing are few, especially in the realm of functional polymeric materials. Here we describe how silica nanoparticle-grafted, random copolymers of poly(methyl methacrylate-random-2-uriedo-[1H]-pyrimidinone methacrylate) (P(MMA-r-UPyMA) dramatically increases the mechanical properties of poly(methyl methacrylate) (PMMA) based nanocomposite specimens created by melt extrusion printing. Most notably, when these novel CPGNPs are combined with PMMA matrix chains via a solution-based process, printed specimens containing only 0.5 wt% additive show significant increases in Young’s modulus (90%), storage modulus (93%), tensile modulus (148%) and ultimate tensile strength (110%). These improvements are ascribed to strengthening of adhesion across interfaces due to multi-point hydrogen bonding between UPyMA groups, the reinforcement effect of the P(MMA-r-UPyMA)-grafted silica nanoparticles, as well as hydrogen bonding interactions and entanglements between graft and matrix chains. Imaging of fracture surfaces after tensile testing reveals that in comparison to nanocomposites created by simple mechanical mixing of solids, the solution-casting process improves the dispersion of nanoparticles and reduces the void spaces between printed roads. These studies demonstrate that introducing functionality into polymer grafts, such as hydrogen bonding interactions, and intimate mixing of polymer-modified nanomaterials can greatly improve interlayer adhesion and mechanical properties, thereby advancing this method of polymer additive manufacturing

36 MATERIALS SCIENCE↗

Towards functional assembly of 3D and 2D nanomaterials

Functional assemblies of materials can be realized by tuning the work function and band gap of nanomaterials by rational material selection and design. Here we demonstrate the structural assembly of 2D and 3D nanomaterials and show that layering a 2D material monolayer on a 3D metal oxide leads to substantial alteration of both the surface potential and optical properties of the 3D material. A 40 nm thick film of polycrystalline NiO was produced by room temperature rf-sputtering, resulting in a 3D nanoparticle assembly. Chemical vapor deposition (CVD) grown 10-30 μm WS2 flakes (2D material) were placed on the NiO surface using a PDMS stamp transfer technique. The 2D/3D WS2/NiO assembly was characterized using confocal micro Raman spectroscopy to evaluate the vibrational properties and using Kelvin probe force microscopy (KPFM) to evaluate the surface potential. Raman maps of the 2D/3D assembly show spatial non-uniformity of the A1g mode (~418 cm-1) and the disorder-enhanced longitudinal acoustic mode, 2LA(M) (~350 cm-1), suggesting that the WS2 exists in a strained condition on when transferred onto 3D polycrystalline NiO. KPFM measurements show that single layer WS2 on SiO2 has a surface potential 75 mV lower than that of SiO2, whereas the surface potential of WS2 on NiO is 15 mV higher than NiO, indicating that WS2 could act as electron donor or acceptor depending on the 3D material it is interfaced with. Thus 2D and 3D materials can be organized into functional assemblies with electron flow controlled by the WS2 either as the electron donor or acceptor.

Jacobs, Christopher B.↗

Nano-array integrated monolithic devices: toward rational materials design and multi-functional performance by scalable nanostructures assembly

We report the scalable three-dimensional (3-D) integration of functional nanostructures into applicable platforms represents a promising technology to meet the ever-increasing demands of fabricating high performance devices featuring cost-effectiveness, structural sophistication and multi-functional enabling. Such an integration process generally involves a diverse array of nanostructural entities (nano-entities) consisting of dissimilar nanoscale building blocks such as nanoparticles, nanowires, and nanofilms made of metals, ceramics, or polymers. Various synthetic strategies and integration methods have enabled the successful assembly of both structurally and functionally tailored nano-arrays into a unique class of monolithic devices. The performance of nano-array based monolithic devices is dictated by a few important factors such as materials substrate selection, nanostructure composition and nano-architecture geometry. Therefore, the rational material selection and nano-entity manipulation during the nano-array integration process, aiming to exploit the advantageous characteristics of nanostructures and their ensembles, are critical steps towards bridging the design of nanostructure integrated monolithic devices with various practical applications. In this article, we highlight the latest research progress of the two-dimensional (2-D) and 3-D metal and metal oxide based nanostructural integrations into prototype devices applicable with ultrahigh efficiency, good robustness and improved functionality. Lastly, selective examples of nano-array integration, scalable nanomanufacturing and representative monolithic devices such as catalytic converters, sensors and batteries will be utilized as the connecting dots to display a roadmap from hierarchical nanostructural assembly to practical nanotechnology implications ranging from energy, environmental, to chemical and biotechnology areas.

36 MATERIALS SCIENCE↗

2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of many studies. Here, we present a large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up discovery procedures. First, we screened all bulk materials in the database of Materials Project for layered structures by a topology-based algorithm and theoretically exfoliated them into monolayers. Then, we generated new 2D materials by chemical substitution of elements in known 2D materials by others from the same group in the periodic table. The structural, electronic and energetic properties of these 2D materials are consistently calculated, to provide a starting point for further material screening, data mining, data analysis and artificial intelligence applications. We present the details of computational methodology, data record and technical validation of our publicly available data (http://www.2dmatpedia.org/).

36 MATERIALS SCIENCE↗

Rational Design of Molecular Ferroelectric Materials and Nanostructures

The purpose of this project was to gain insight into the properties of molecular ferroelectrics through the detailed study of oligomer analogs of polyvinylidene fluoride (PVDF). By focusing on interactions at both the molecular level and the nanoscale level, we expect to gain improved understanding about the fundamental mechanism of ferroelectricity and its key properties. The research consisted of three complementary components: 1) Rational synthesis of VDF oligomers by Prof. Takacs' group; 2) Detailed structural and electrical studies of thin by Prof. Ducharme's Group; and 3) First-principles computational studies by DOE Lab Partner Dr. Serge Nakhmanson at Argonne National Laboratory. The main results of the work was a detailed understanding of the relationships between the molecular interactions and macroscopic phenomenology of ferroelectricity VDF oligomers. This is valuable information supporting the development of improved electromechanical materials for, e.g., sonar, ultrasonic imaging, artificial muscles, and compliant actuators. Other potential applications include nonvolatile ferroelectric memories, heat-sensing imaging arrays, photovoltaic devices, and functional biomimetic materials. The project contributed to the training and professional development of undergraduate students and graduate students, post-doctoral assistants, and a high-school teacher. Project personnel took part in several outreach and education activities each year.

36 MATERIALS SCIENCE↗