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DOE OSTI2024

Equivariant graph convolutional neural networks for the representation of homogenized anisotropic microstructural mechanical response

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

anisotropy↗

DOE OSTI2020

A novel fiber-fretting test for tribological characterization of the fiber/matrix interface

Ceramic matrix composites exhibit excellent high temperature properties and are candidate materials for structural applications from jet engines to nuclear fuel cladding. The strength and deformation behavior of these composites are intrinsically tied to the properties of the fiber/matrix interface. This research introduces a novel technique to evaluate the fundamental friction and wear characteristics of these interfaces. A case study on SiC f /PyC/SiC m composites applies in situ fiber fretting to investigate the kinetic friction coefficient and cyclic wear characteristics of the interphase. The experimental methodology is presented in explicit detail to encourage other researchers to explore the capabilities of this technique. Additionally, testing was carried out as a function of fiber roughness, PyC thickness (≈10, 500, 1200 nm), cycle count (10, 100, 1000), and frequency (1, 5, and 10 Hz). The friction coefficient and wear behavior changed with cycle length due to a transition from adhesive to abrasive mechanisms. SEM fractography provided insights to tribological evolution from adhesive sliding to three-body abrasive wear. The structural disorder at the tribo-surface relating to graphitic content and dangling bond density was investigated using Raman spectroscopy. Properties are contextualized with comparison to uniaxial tensile behavior of the parent composite.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Effect of strain rate and dislocation density on the twinning behavior in tantalum

The conditions which affect twinning in tantalum have been investigated across a range of strain rates and initial dislocation densities. Tantalum samples were subjected to a range of strain rates, from 10{sup −4}/s to 10{sup 3}/s under uniaxial stress conditions, and under laser-induced shock-loading conditions. In this study, twinning was observed at 77 K at strain rates from 1/s to 10{sup 3}/s, and during laser-induced shock experiments. The effect of the initial dislocation density, which was imparted by deforming the material to different amounts of pre-strain, was also studied, and it was shown that twinning is suppressed after a given amount of pre-strain, even as the global stress continues to increase. These results indicate that the conditions for twinning cannot be represented solely by a critical global stress value, but are also dependent on the evolution of the dislocation density. In addition, the analysis shows that if twinning is initiated, the nucleated twins may continue to grow as a function of strain, even as the dislocation density continues to increase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Luminescence from Self‐Trapped Excitons and Energy Transfers in Vacancy‐Ordered Hexagonal Halide Perovskite Cs 2 HfF 6 Doped with Rare Earths for Radiation Detection

Abstract Compared to halides Cs 2 HfX 6 (X = Cl, Br, I) with a vacancy‐ordered cubic double perovskite structure, the halide Cs 2 HfF 6 (CHF), with a hexagonal Bravais lattice, possesses a higher mass density and chemical stability for radiation detection. Luminescence properties and energy transfer mechanisms of rare‐earths‐doped CHF materials are studied here. The structure of CHF is identified as a new type of vacancy‐ordered hexagonal perovskite, with the same type of building blocks of the double perovskite but stacked with single layers. Density‐functional theory calculations reveal a large bandgap of CHF. A broad emission is observed from the pristine CHF host, which is suggested to be associated with self‐trapped excitons (STEs). A series of rare‐earths‐doped materials are designed utilizing the STE emissions, and efficient energy transfers from STEs and Tb 3+ to Eu 3+ are achieved for tunable emissions. The codoped material shows stable emission under X‐ray irradiation, with 10.2% reduction from its initial emission intensity, associated with possible structural evolution by radiation‐induced deformation of the soft host. The radiation responses of singly and codoped materials are evaluated, and the codoped material is found to be more sensitive to the radiation energy than the singly doped or pristine CHF for radiation detection.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Celestial amplitudes as AdS-Witten diagrams

Both celestial and momentum space amplitudes in four dimensions are beset by divergences resulting from spacetime translation and sometimes scale invariance. In this paper we consider a (linearized) marginal deformation of the celestial CFT for Yang-Mills theory which preserves 2D conformal invariance but breaks both spacetime translation and scale invariance and involves a chirally coupled massive scalar. The resulting MHV celestial amplitudes are completely finite (apart from the usual soft and collinear divergences and isolated poles in the sum of the weights) and take the canonical CFT form. Moreover, we show they can be simply rewritten in terms of AdS 3 -Witten contact diagrams which evaluate to the well-known D-functions, thereby forging a direct connection between flat and AdS holography.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Mechanical performance of co-deposited immiscible Cu–Ta thin films

Abstract The immiscible alloy Cu–Ta has the potential for enhanced mechanical performance in applications as a functional coating. To establish baseline mechanical properties, four Cu–Ta films were co-sputtered at the temperatures 23, 400, 600, and 800 °C and tested with nanoindentation at strain rates 5 $$\times $$ × 10 −3 s −1 to 10 s −1 . Each film had a unique microstructure morphology. The hardness and elastic modulus of the four films were insensitive to strain rate changes. Instead, the measured properties were spatially dependent, particularly in the 600 and 800 °C films. In those two films, there is a bimodal deformation behavior due to Cu-agglomeration under protruding grains and planar Ta-rich regions. Increasing the indentation depth revealed shear band suppression which is related to a homogenous distribution of flow stresses for all four microstructure morphologies. Finally, the Cu–Ta hardness appeared to follow a rule-of-mixtures when compared to extrapolated data of Cu and Ta monolithic films.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Fabrication of Scaffold-Based 3D Magnetic Nanowires for Domain Wall Applications

Three-dimensional magnetic nanostructures hold great potential to revolutionize information technologies and to enable the study of novel physical phenomena. In this work, we describe a hybrid nanofabrication process combining bottom-up 3D nano-printing and top-down thin film deposition, which leads to the fabrication of complex magnetic nanostructures suitable for the study of new 3D magnetic effects. First, a non-magnetic 3D scaffold is nano-printed using Focused Electron Beam Induced Deposition; then a thin film magnetic material is thermally evaporated onto the scaffold, leading to a functional 3D magnetic nanostructure. Scaffold geometries are extended beyond recently developed single-segment geometries by introducing a dual-pitch patterning strategy. Additionally, by tilting the substrate during growth, low-angle segments can be patterned, circumventing a major limitation of this nano-printing process; this is demonstrated by the fabrication of ‘staircase’ nanostructures with segments parallel to the substrate. The suitability of nano-printed scaffolds to support thermally evaporated thin films is discussed, outlining the importance of including supporting pillars to prevent deformation during the evaporation process. Employing this set of methods, a set of nanostructures tailored to precisely match a dark-field magneto-optical magnetometer have been fabricated and characterized. This work demonstrates the versatility of this hybrid technique and the interesting magnetic properties of the nanostructures produced, opening a promising route for the development of new 3D devices for applications and fundamental studies.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Deformation Behaviors in Single BCC‐Phase Refractory Multi‐Principal Element Alloys under Dynamic Conditions

The mechanical behavior and microstructural evolution of a BCC-phase NbTaTiV refractory multi-principal element alloy (RMPEA) is studied over a wide range of strain rates (10 −3 to 10 3 s −1 ) and temperatures (room temperature to 850 °C). The mechanical property of present RMPEA shows less strain-rate dependence and strong resistance to softening at high temperatures. Under high strain-rate loading, the formation of thin type-I twins is observed, which could lead to an increase in strain-hardening rates. However, this hardening mechanism competes with adiabatic heating effects, resulting in the deterrence of strain-hardening behaviors. In contrast, substantial strain-hardening occurs at cryogenic temperatures due to the formation of twins, which act as stronger barriers to dislocation motion and interact with each other. To further understand the different strain-hardening behaviors, density functional theory (DFT) calculations predict relatively low stacking fault energies and high twinning stress for the NbTaTiV RMPEA.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effects of low-temperature neutron irradiation on the microstructure and tensile properties of duplex 2304 stainless steel and its electron-beam welds

A lean duplex stainless steel material (2304-grade) in its base metal and electron beam (e-beam) welded conditions were studied microstructurally and mechanically as a function of irradiation conditions to evaluate its use as a structural material at low temperatures (60–100 °C). Neutron irradiation up to a fluence of 1.40 × 10 19 n/cm 2 (E > 0.1 MeV) or ~0.011 dpa decreased the total elongation of both base metal and e-beam welded samples. Overall, radiation hardening was observed in all the samples. The transversely cut irradiated samples showed some nonuniform quasi-cleavage and shearing in their fracture surfaces, indicating the variance of ductile nature of the two-phased (deformable austenite and harder ferrite) duplex structure. The e-beam welded samples also showed quasi-cleavage fracture, which is a characteristic of radiation-induced embrittlement. Furthermore, these observations of the e-beam welded samples were attributed to the formation of coarse ferrites, grain boundary and intragranular phases such as γ 2 and γ 3 , and minor impurity phases such as CrN and Cr 2 N in the weld pool and/or heat-affected zone of the samples. Radiation-induced elemental segregation was also identified in the post-irradiated base metal.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Ultrafast Formation of Jahn–Teller Polarons Revealed by State-Selective Excitation in Correlated Spinel Co 3 O 4

Jahn–Teller polarons are quasiparticles that stem from symmetry breaking and strong local electron–phonon coupling. They originate from an excess charge carrier being dressed by a local lattice distortion, caused by the Jahn–Teller effect, and they critically impact electrical, structural, and magnetic properties in transition metal oxides. The observation of the microscopic steps involved in their formation is essential for enabling control over material properties through the targeted activation of local, site-specific modifications with light pulses. While Jahn–Teller distortion associated with polaron formation was predicted to contribute significantly to changes in electronic band gap and optical properties in Co 3 O 4 , its experimental observation remains elusive, requiring signatures of local symmetry reduction. In this work, we demonstrate Jahn–Teller polaron formation in spinel Co 3 O 4 . By exciting electronic transitions at 3.10 eV and 1.55 eV, we target either the Oh Cobalt(III) or the Td Cobalt(II) ions, and drive the subsequent coherent responses of the system through two different pathways. For the former, we demonstrate that ligand-to-metal charge transfer leads to Jahn–Teller polaron formation, which is linked to the deformation potential and magnetoelastic coupling. For the latter, we identify the coherent excitation of a T 2g phonon mode launched by on-site d-d electronic transitions. Key to our observations is the ability to target site-specific electronic excitations in spinel Co 3 O 4 using ultrafast optical pulses, while monitoring the ensuing low-energy collective modes through the coherent time-domain response of the material. Our approach, which combines the comparative analysis of experimental fingerprints with the support from density functional theory calculations, is broadly applicable to systems in which Jahn–Teller polaron physics has been theoretically predicted but remains experimentally unverified, and it underscores the potential of electronic-state targeting as a route to selectively excite and probe quasiparticle dynamics in solids.

Lattices↗

DOE OSTI2020

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

Abstract The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We introduce the notion of a “configurationally-resolved planar fault” (CRPF) energy and extend the cluster expansion method from alloy theory to express the CRPF as a function of chemical occupation variables of sites surrounding the fault. We apply the approach to explore the composition and temperature dependence of the unstable stacking fault energy (USF) in binary Mo–Nb alloys. First-principles calculations are used to parameterize a formation energy and CRPF cluster expansion. Monte Carlo simulations show that the distribution of USF energies is significantly affected by chemical composition and temperature. The formalism is broadly applicable to arbitrary crystal structures and alloy chemistries and will enable the development of rigorous models for deformation mechanisms in high-entropy alloys.

Natarajan, Anirudh Raju (ORCID:0000000202529480)↗

DOE OSTI2024

CFT and lattice correlators near an RG domain wall between minimal models

Conformal interfaces separating two conformal field theories (CFTs) provide maps between different CFTs, and naturally exist in nature as domain walls between different phases. One particularly interesting construction of a conformal interface is the renormalization group (RG) domain wall between CFTs. For a given Virasoro minimal model \mathcal{M}_{k+3,k+2} ℳ k + 3 , k + 2 , an RG domain wall can be generated by a specific deformation which triggers an RG flow towards its adjacent Virasoro minimal model \mathcal{M}_{k+2,k+1} ℳ k + 2 , k + 1 with the deformation turned on over part of the space. An algebraic construction of this domain wall was proposed by Gaiotto in [J. High Energy Phys. 12, 103 (2012)]. In this paper, we will provide a study of this RG domain wall for the minimal case k=2 k = 2 , which can be thought of as a nonperturbative check of the construction. In this case the wall is separating the Tricritical Ising Model (TIM) CFT and the Ising Model (IM) CFT. We will check the analytical results of correlation functions from the RG brane construction with the numerical density matrix renormalization group (DMRG) calculation using a lattice model proposed in [arXiv.1206.1332, Science 344, 280 (2014)], and find a perfect agreement. We comment on possible experimental realizations of this RG domain wall.

Cogburn, Cameron V.↗

DOE OSTI2020

Quantitative study of the effect of grain boundary parameters on the slip system level Hall-Petch slope for basal slip system in Mg-4Al

Several theoretical studies have reported that the geometry and structure of grain boundaries in polycrystalline materials could impose a significant effect on the Hall-Petch slope. However, experimental observations are primarily limited by the ability of the techniques to accurately quantify the grain boundary strength and validate these theoretical models. Using high-resolution electron backscatter diffraction (HR-EBSD), the local stress tensor ahead of a slip band blocked by a grain boundary was quantified and coupled with a continuum dislocation pile-up model to assess the barrier strength of specific grain boundaries to specific slip systems, referred to as micro-Hall-Petch coefficient. For basal slip system in a deformed Mg-4Al alloy, the micro-Hall-Petch coefficient ($k^{basal}_{μ}$) varied significantly, from 0.054 to 0.184 MPa - m 1/2 for nine different grain boundaries. These results were correlated with geometric descriptors of the respective grain boundaries, with three-dimensional GB profile additionally measured via focused ion beam milling. It was found that the angle between the two slip plane traces on the grain boundary plane was the most sensitive parameter affecting $k^{basal}_{μ}$, followed by the angle between the slip directions. A functional form for calculation of $k^{basal}_{μ}$ depending on these two angles is proposed to augment crystal plasticity constitutive models with slip resistance dependent on some measure of the grain size. The method allows a new pathway to calibrate grain size strengthening parameters in crystal plasticity models, allowing further computational investigations of the interrelationship between texture, grain morphology, and the Hall Petch effect.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Modeling single molecule junction mechanics as a probe of interface bonding

Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. We analyzed a set of exemplary model junction structures using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond to the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N–Au and S–Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This, then, allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor-acceptor bond formation at the junction interfaces. The force extension characteristic of longer molecules such as diaminooctane, where the dipole interaction effects drop to a negligible level, accurately fit to the renormalized single-bond potential form. Our results suggest that measured force extension characteristics for single molecule junctions could be analyzed with a modified potential form that accounts for the energy stored in deformable mechanical components in series.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of $ABX_3$ to decompose into $AX + BX_2$, or oxidation of 2$ABX_3$ into $A_2BX_6$, have led to the need to consider alloys of individual perovskites such as [FA,Cs][Pb,Sn][Br,I] 3 . This proposition creates a nontrivial material selection problem associated with a six-component structure, spanning a continuum of three sets of compositions (one for each sublattice) and requiring control of phase separation or ordering in each alloyed subfield. Not surprisingly, material and structure choices were made thus far mostly via trial-and-error explorations among a large number of arrangements. In this work, we use ideas from solid-state theory of semiconductor alloys to analyze the behaviors of the canonical [FA,Cs][Pb,Sn]I 3 alloy system, where FA is formamidinium. Density functional calculations utilizing specially constructed supercells are used to calculate the composition dependence of band gaps, energy of decomposition, and alloy mixing enthalpies. A number of clear trends are observed for A-site alloys [Cs,FA]SnI 3 and [Cs,FA]PbI 3 , as well as for B-site alloys Cs[Sn,Pb]I 3 and FA[Sn,Pb]I 3 . To understand the physical reasons that control these trends, we decompose the alloy properties into distinct physical terms: (i) the energies associated with removing the octahedral deformations (tilting, rotations, B-site displacements) of the individual components, (ii) the energies for compressing the larger component and expanding the smaller one to the alloy volume V(x), (iii) the charge-transfer energies associated with placing the alloyed units onto a common lattice, and finally, (iv) structural relaxation of all bonds within the cells. This analysis clarifies the origin of the observed trends in band gaps, decomposition energies, and mixing enthalpies. Unlike a number of previous calculations, we find that the proper description of alloy physics requires that even the pure, nonalloyed, end-point compounds need to be allowed to develop local environment-dependent octahedral deformation that lowers significantly the total energy and raises their band gaps.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Nonequilibrium molecular dynamics study of ring polymer melts under shear and elongation flows: A comparison with their linear analogs

We present detailed results for the structural and rheological properties of unknotted and unconcatenated ring polyethylene (PE) melts under shear and elongation flows via direct atomistic nonequilibrium molecular dynamics simulations. Short (C{sub 78}H{sub 156}) and long (C{sub 400}H{sub 800}) ring PE melts were subjected to planar Couette flow (PCF) and planar elongational flow (PEF) across a wide range of strain rates from linear to highly nonlinear flow regimes. The results are analyzed in detail through a direct comparison with those of the corresponding linear polymers. We found that, in comparison to their linear analogs, ring melts possess rather compact chain structures at or near the equilibrium state and exhibit a considerably lesser degree of structural deformation with respect to the applied flow strength under both PCF and PEF. The large structural resistance of ring polymers against an external flow field is attributed to the intrinsic closed-loop configuration of the ring and the topological constraint of nonconcatenation between ring chains in the melt. As a result, there appears to be a substantial discrepancy between ring and linear systems in terms of their structural and rheological properties such as chain orientation, the distribution of chain dimensions, viscosity, flow birefringence, hydrostatic pressure, the pair correlation function, and potential interaction energies. The findings and conclusions drawn in this work would be a useful guide in future exploration of the characteristic dynamical and relaxation mechanisms of ring polymers in bulk or confined systems under flowing conditions.

42 ENGINEERING↗

DOE OSTI2017

Fragmentation of a Filamentary Cloud Permeated by a Perpendicular Magnetic Field

We examine the linear stability of an isothermal filamentary cloud permeated by a perpendicular magnetic field. Our model cloud is assumed to be supported by gas pressure against self-gravity in the unperturbed state. For simplicity, the density distribution is assumed to be symmetric around the axis. Also for simplicity, the initial magnetic field is assumed to be uniform, and turbulence is not taken into account. The perturbation equation is formulated to be an eigenvalue problem. The growth rate is obtained as a function of the wavenumber for fragmentation along the axis and the magnetic field strength. The growth rate depends critically on the outer boundary. If the displacement vanishes in regions very far from the cloud axis (fixed boundary), cloud fragmentation is suppressed by a moderate magnetic field, which means the plasma beta is below 1.67 on the cloud axis. If the displacement is constant along the magnetic field in regions very far from the cloud, the cloud is unstable even when the magnetic field is infinitely strong. The cloud is deformed by circulation in the plane perpendicular to the magnetic field. The unstable mode is not likely to induce dynamical collapse, since it is excited even when the whole cloud is magnetically subcritical. For both boundary conditions, the magnetic field increases the wavelength of the most unstable mode. We find that the magnetic force suppresses compression perpendicular to the magnetic field especially in regions of low density.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗