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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations

Abstract Dislocation loops are ubiquitous in irradiated materials, and dislocation loop bias plays a critical role in void swelling. However, due to complicated interactions between dislocation loops and point defects, it is challenging to evaluate the bias factors of dislocation loops. Here, we determine the bias of sessile < 100 > loops in α-iron using a recently developed atomistic approach based on the lifetime of point defects. We establish a mechanistic understanding of the loop interaction based on the diffusion tendency of point defects near the loop core region. Mobile self-interstitial atoms tend to be absorbed from the edge of the loop, and a trapping region perpendicular to the habit plane of the loop exists. The dislocation loop bias is found to be substantially lower than those of straight dislocations in α-iron and should be included in swelling rate estimates. With the obtained sink strength and bias values, agreement is achieved with experimental results for both absolute values and temperature dependence.

Yu, Ziang↗
DOE OSTI2024

High-order harmonics and the reverse of the squaring up process in the triangular-lattice magnet HoPdAl 4 ⁢Ge 2

We uncover high-order harmonics and the reverse of the squaring-up process, in terms of analyzing the evolution of magnetic orders in a centrosymmetric layered triangular-lattice magnet HoPdAl 4 ⁢Ge 2 , based on a detailed study of the crystal structure, magnetic susceptibility, magnetization, heat capacity, and magnetic structure. Temperature dependencies of magnetic susceptibility and heat capacity show two magnetic transitions at T N = 10.5 K and T t = 5.5 K. Below T N , Ho 3+ spins order antiferromagnetically as a transverse spin-density wave with the propagation vector k 1 = (001.5 – δ) with δ ≈ 0.18. Upon further cooling through T t , the high-order harmonics with k n = (001.5 – nδ), n = 3, 5, 7 develop, suggesting a squaring-up process. It is surprising that the squaring-up process does not continue down to 0 K but reverses the trend below 3 K. Magnetic-field-induced metastable transitions were observed in M⁡(H) curves with the fields applied both parallel and perpendicular to the triangular-lattice plane. Neutron-diffraction results suggest that the magnetization process in HoPdAl 4 ⁢Ge 2 involves the conversion of k n = (001.5 – n⁢δ) with n = 1, 3, 5, 7, to a ferromagnetic k F = (000) component. It is worth noting that the already weak seventh harmonic magnetic peak is enhanced by applying a small magnetic field in the ab plane at 1.5 K or warming up to 3 K, accompanied by a slight decrease of δ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A Fast All-sky Radiation Model for Solar applications with Narrowband Irradiances on Tilted surfaces (FARMS-NIT): Part I. The clear-sky model

The solar energy industry often uses individual steps to empirically compute plane-of-array (POA) irradiance from horizontal irradiance and decompose it to narrow-wavelength bands. Conventional radiative transfer models designed for meteorological applications requires significant computing efforts in practice; however, they provide a physics-based solution of radiance and therefore are capable of computing spectral POA irradiances in a single step. In this study, we integrate the advantages of the current models and develop an innovative radiative transfer model, the Fast All-sky Radiation Model for Solar applications with Narrowband Irradiances on Tilted surfaces (FARMS-NIT), to efficiently compute irradiances on inclined photovoltaics (PV) panels for 2002 narrow-wavelength bands from 0.28 to 4.0 um. This study is reported in two parts. Part I presents the methodology and performance evaluation of the new model under clear-sky conditions. The Simple Model of the Atmospheric Radiative Transfer of Sunshine (SMARTS), which was designed to compute clear-sky irradiances, is employed to rapidly provide the optical properties of a given clear-sky atmosphere. The clear-sky radiances in the narrow-wavelength bands are computed by considering three paths of photon transmission and solving the radiative transfer equation with the single-scattering approximation. The Bi-directional Transmittance Distribution Function (BTDF) of aerosols is given by their single-scattering phase function with a correction using a two-stream approximation. The validation analysis confirms that FARMS-NIT has improved accuracy compared to TMYSPEC as evaluated by both surface observations and a state-of-the-art radiative transfer model. This model substantially improves computational efficiency compared to other radiative transfer models though it uses slightly more computing time than TMYSPEC. Part II of this study addresses the model in cloud-sky conditions and will be published as a companion paper.

14 SOLAR ENERGY↗
DOE OSTI2018

Half-Metallic Ferrimagnetic Characteristics of Co{sub 2}YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study

The full-Heusler alloys Co{sub 2}YZ (Z = P, As, Sb, and Bi) were investigated by using the state-of-the-art full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the framework of density functional theory (DFT), to understand the structural, electronic, and magnetic properties of these new Heusler alloys. The generalized gradient approximation (GGA) was chosen to define the exchange-correlation potential for studying the structural properties, whereas electronic and magnetic properties were developed by using the GGA + U scheme, where U is the Hubbard term, which explains the Coulomb repulsion and was applied to describe the “d” electrons. The structural properties indicated that the ferromagnetic states of these compounds are energetically more favorable than the paramagnetic states. Through results on the electronic structures (band structures and densities of states), it is found that all these alloys exhibit a complete half-metallic nature, with half-metallic gaps (E{sub HM}) of 0.632, 0.605, 1.223, and 0.922 eV for Co{sub 2}YP, Co{sub 2}YAs, Co{sub 2}YSb, and Co{sub 2}YBi alloys, respectively. The magnetic properties indicated that the total spin magnetic moments of these Heusler alloys obey the Slater-Pauling rule around value 2 µ{sub B} approximately. The local magnetic moments of Co and Y transition elements have opposite signs with different intensities, thus revealing the ferromagnetic character. Our study of both electronic and magnetic properties demonstrates in detail that Co{sub 2}YZ (Z = P, As, Sb, and Bi) full-Heusler alloys are complete half-metallic ferrimagnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Finite domain solution of a KGD hydraulic fracture in the viscosity-dominated regime

This paper describes a numerical algorithm for solving the classic problem of a plane strain (KGD) fracture propagating in an impermeable elastic medium with zero toughness. The method, which takes advantage of the self-similar nature of the solution, combines a domain-based scheme to solve the elasticity equations and a finite volume method to solve the nonlinear lubrication equation. This work represents a first step towards developing a model able to account for pore pressure diffusion in the medium and corresponding poroelastic effects, noting that these processes are more efficiently solved using a domain-based rather than a boundary integral method. To enhance the efficiency and accuracy of the numerical scheme, the far-field crack asymptotics is embedded in the discretized elastic relationship between the fluid pressure and the crack opening, while the coupled fluid-solid tip asymptote is enforced in a weak form when solving the nonlinear lubrication equation. The proposed technique yields results that closely match the analytical solution, even with a coarse mesh. This approach offers potential for addressing more complex hydraulic fracturing problems in the future.

Domain-based method↗
DOE OSTI2025

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Oxalic Acid Adsorption on Rutile: Experiments and Surface Complexation Modeling to 150 °C

Here, we characterize oxalate adsorption by rutile in NaCl media (0.03 and 0.30 m) and between pH 3 and 10 over a wide temperature range which includes the near hydrothermal regime (10–150 °C). Oxalate adsorption increases with decreasing pH (as is typical for anion binding by metal oxides), but systematic trends with respect to ionic strength or temperature are absent. Surface complexation modeling (SCM) following the CD-MUSIC formalism, and as constrained by molecular modeling simulations and IR spectroscopic results from the literature, is used to interpret the adsorption data. The molecular modeling simulations, which include molecular dynamics simulations supported by free-energy and ab initio calculations, reveal that oxalate binding is outer-sphere, albeit via strong hydrogen bonds. Conversely, previous IR spectroscopic results conclude that various types of inner-sphere complexes often predominate. SCMs constrained by both the molecular modeling results and the IR spectroscopic data were developed, and both fit the adsorption data equally well. We conjecture that the discrepancy between the molecular simulation and IR spectroscopic results is due to the nature of the rutile surfaces investigated, that is, the perfect (110) crystal faces for the molecular simulations and various rutile powders for the IR spectroscopy studies. Although the (110) surface plane is most often dominant for rutile powders, a variety of steps, kinks, and other types of surface defects are also invariably present. Hence, we speculate that surface defect sites may be primarily responsible for inner-sphere oxalate adsorption, although further study is necessary to prove or disprove this hypothesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Defect-Enabled Phase Programming of Transition Metal Dichalcogenide Monolayers

The ability to tune the local electronic transport properties of group VI transition metal dichalcogenide (TMD) monolayers by strain-induced structural phase transformations (“phase programming”) has stimulated much interest in the potential applications of such layers as ultrathin programmable and dynamically switchable nanoelectronics components. In this manuscript, we propose a new approach toward controlling TMD monolayer phases by employing macroscopic in-plane strains to amplify heterogeneous strains arising from tailored, spatially extended defects within the monolayer. Furthermore, the efficacy of our proposed approach is demonstrated via numerical simulations of emerging domains localized around arrays of holes, grain boundaries, and compositional heterointerfaces. Quantitative relations between the macroscopic strains required, spatial resolution of domain patterns, and defect configurations are developed. In particular, the introduction of arrays of holes is identified as the most feasible phase programming route.

2D materials↗
DOE OSTI2017

Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra [On the Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra]

Despite the remarkable success in controlling the synthesis of metal nanocrystals, it still remains a grand challenge to stabilize and preserve the shapes or internal structures of metastable kinetic products. In this work, we address this issue by systematically investigating the surface and bulk reconstructions experienced by a Pd concave icosahedron when subjected to heating up to 600 °C in vacuum. We used in situ high-resolution transmission electron microscopy to identify the equilibration pathways of this far-from-equilibrium structure. We were able to capture key structural transformations occurring during the thermal annealing process, which were mechanistically rationalized by implementing self-consistent plane-wave density functional theory (DFT) calculations. Specifically, the concave icosahedron was found to evolve into a regular icosahedron via surface reconstruction in the range of 200–400 °C, and then transform into a pseudospherical crystalline structure through bulk reconstruction when further heated to 600 °C. As a result, the mechanistic understanding may lead to the development of strategies for enhancing the thermal stability of metal nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Evolution of flux ropes in the magnetotail: A three-dimensional global hybrid simulation

Flux ropes in the Earth's magnetotail are widely believed to play a crucial role in energy transport during substorms and the generation of energetic particles. Previous kinetic simulations are limited to the local-scale regime, and thus cannot be used to study the structure associated with the geomagnetic field and the global-scale evolution of the flux ropes. Here, the evolution of flux ropes in the magnetotail under a steady southward interplanetary magnetic field are studied with a newly developed three-dimensional global hybrid simulation model for dynamics ranging from the ion Larmor radius to the global convection time scales. Magnetic reconnection with multiple X-lines is found to take place in the near-tail current sheet at geocentric solar magnetospheric distances x=−30R{sub E}∼−15R{sub E} around the equatorial plane (z=0). The magnetotail reconnection layer is turbulent, with a nonuniform structure and unsteady evolution, and exhibits properties of typical collisionless fast reconnection with the Hall effect. A number of small-scale flux ropes are generated through the multiple X-line reconnection. The diameter of the flux ropes is several R{sub E}, and the spatial scale of the flux ropes in the dawn-dusk direction is on the order of several R{sub E} and does not extend across the entire section of the magnetotail, contrary to previous models and MHD simulation results and showing the importance of the three-dimensional effects. The nonuniform and unsteady multiple X-line reconnection with particle kinetic effects leads to various kinds of flux rope evolution: The small-scale flux ropes propagate earthward or tailward after formation, and eventually merge into the near-Earth region or the mid-/distant-tail plasmoid, respectively. During the propagation, some of the flux ropes can be tilted in the geocentric solar magnetospheric (x,y) plane with respect to the y (dawn-dusk) axis. Coalescence between flux ropes is also observed. At the same time, the evolution of the flux ropes in the multiple X-line reconnection layer can also lead to the acceleration and heating of ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Antiferromagnetic order in CaK ( Fe 1 – x Ni x ) 4 As 4 and its interplay with superconductivity

The magnetic order in CaK(Fe 1–x Ni x ) 4 As 4 (1144) single crystals (x = 0.051 and 0.033) has been studied by neutron diffraction. We observe magnetic Bragg peaks associated with the same propagation vectors as found for the collinear stripe antiferromagnetic (AFM) order in the related BaFe 2 As 2 (122) compound. The AFM state in 1144 preserves tetragonal symmetry and only a commensurate, noncollinear structure with a hedgehog spin-vortex crystal (SVC) arrangement in the Fe plane and simple AFM stacking along the c direction is consistent with our observations. The SVC order is promoted by the reduced symmetry in the FeAs layer in the 1144 structure. The long-range SVC order coexists with superconductivity, however, similar to the doped 122 compounds, the ordered magnetic moment is gradually suppressed with the developing superconducting order parameter. Lastly, this supports the notion that both collinear and noncollinear magnetism and superconductivity are competing for the same electrons coupled by Fermi surface nesting in iron arsenide superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

TH-AB-209-04: 3D Light Sheet Luminescence Imaging with Cherenkov Radiation

Purpose: To recover a three-dimensional density distribution of luminescent molecular probes located several centimeters deep within a highly scattering tissue. Methods: We developed a novel sheet beam Cherenkov-excited luminescence scanned imaging (CELSI) methodology. The sample was irradiated by a horizontally oriented, vertically scanned 6 MV X-ray sheet beam (200mm × 5mm, 0.2mm vertical step) from a radiotherapy linear accelerator. The resulting Cherenkov light emission – and thus luminescent probe excitation – occurred exclusively along the irradiation plane due to a short diffusion path of secondary particles and Cherenkov photons. Cherenkov-excited luminescence was detected orthogonally to the sheet beam by gated, intensified charge coupled device camera. Analogously to light sheet microscopy, a series of luminescence images was taken for varied axial positions (depths) of the Cherenkov light sheet in sample. Knowledge of the excitation plane position allowed a 3D image stack deconvolution and depth-variant attenuation correction. The 3D image post-processing yielded a true spatial density distribution of luminescent molecules in highly scattering tissue. Results: We recovered a three-dimensional shape and position of 400 µL lesion-mimicking phantom tubes containing 25 µM solution of PtG4 molecular probe from 3 centimeter deep tissue-like media. The high sensitivity of CELSI also allowed resolving 100 micron capillaries of test solution. Functional information of partial oxygen pressure at the site of PtG4 molecular probe was recovered from luminescence lifetime CELSI. Finally, in-vivo sheet beam CELSI localized milimeter-sized PtG4-labelled tumor phantoms in multiple biological objects (hairless mice) from single scan. Conclusion: Presented sheet beam CELSI technique greatly extended the useful depth range of luminescence molecular imaging. More importantly, the light sheet microscopy approach was successfully adapted to CELSI, providing means to recover a completely attenuation-corrected 3D image of luminescent probe distribution. Gated CELSI acquisition yielded functional information of a spatially resolved oxygen concentration map of deep lying targets. This work was supported by NIH research grant R01CA109558 and R21EB017559, as well as by Pilot Grant Funds from the Norris Cotton Cancer Center.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Extreme scale unstructured adaptive CFD for aerodynamic flow control

Understanding the flow of fluid, either liquid or gas, through and around solid bodies has challenged man since the dawn of scientific inquiry. Many of the great minds of science and mathematics have progressively built up a hierarchy of fluid models since fluid flow impacts our lives in so many fundamental ways - from the early days of flow of water in viaducts to cities, to today's flight of planes. This chapter is concerned with the computational modeling of turbulent flow around aerodynamic bodies such as planes and wind turbines. In this case, viscous effects near the solid bodies create very thin boundary layers that yield highly anisotropic (gradients normal to the surface may be 10 6 larger than gradients along the surface) solutions to the governing non-linear partial differential equations (PDE); the Navier-Stokes equations. Furthermore, turbulent flows develop extremely broad ranges of length and time scales motivating the use of discretization methods capable of employing adaptivity and implicit time integration. The combination of these features - non-linear, anisotropy, adaptivity, and implicit - dramatically raise the complexity of the discretization, posing large challenges to efficient scalable parallel implementation. However, through careful design, the more complex algorithms can provide great reductions in computational cost relative to simpler methods (e.g., Cartesian grids with explicit time integration) that are easier to mate efficiently to hardware. In this chapter, we not only describe our approach but we also address the fact that while complex algorithms may never be as efficient flop-for-flop as simple methods, in the important measure of science-per-core-hour, they can still win big by making complex features like adaptivity and implicit methods as efficient and scalable as possible.

42 ENGINEERING↗
DOE OSTI2016

Ceramic Seal.

Containment/Surveillance (C/S) measures are critical to any verification regime in order to maintain Continuity of Knowledge (CoK). The Ceramic Seal project is research into the next generation technologies to advance C/S, in particular improving security and efficiency. The Ceramic Seal is a small form factor loop seal with improved tamper-indication including a frangible seal body, tamper planes, external coatings, and electronic monitoring of the seal body integrity. It improves efficiency through a self-securing wire and in-situ verification with a handheld reader. Sandia National Laboratories (SNL) and Savannah River National Laboratory (SRNL), under sponsorship from the U.S. National Nuclear Security Administration (NNSA) Office of Defense Nuclear Nonproliferation Research and Development (DNN R&D), have previously designed and have now fabricated and tested Ceramic Seals. Tests have occurred at both SNL and SRNL, with different types of tests occurring at each facility. This interim report will describe the Ceramic Seal prototype, the design and development of a handheld standalone reader and an interface to a data acquisition system, fabrication of the seals, and results of initial testing.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2015

SU-E-J-148: Tools for Development of 4D Proton CT

Purpose: To develop tools for performing 4D proton computed tomography (CT). Methods: A suitable patient with a tumor in the right lower lobe was selected from a set of 4D CT scans. The volumetric CT images formed the basis for calculating the parameters of a breathing model that allows reconstruction of a static reference CT and CT images in each breathing phase. The images were imported into the TOPAS Monte Carlo simulation platform for simulating an experimental proton CT scan with 45 projections spaced by 4 degree intervals. Each projection acquired data for 2 seconds followed by a gantry rotation for 2 seconds without acquisition. The scan covered 180 degrees with individual protons passing through a 9-cm slab of the patient’s lung covering the moving tumor. An initial proton energy sufficient for penetrating the patient from all directions was determined. Performing the proton CT simulation, TOPAS provided output of the proton energy and coordinates registered in two planes before and after the patient, respectively. The set of projection data was then used with an iterative reconstruction algorithm to generate a volumetric proton CT image set of the static reference image and the image obtained under breathing motion, respectively. Results: An initial proton energy of 230 MeV was found to be sufficient, while for an initial energy of 200 MeV a substantial number of protons did not penetrate the patient. The reconstruction of the static reference image set provided sufficient detail for treatment planning. Conclusion: We have developed tools to perform studies of proton CT in the presence of lung motion based on the TOPAS simulation toolkit. This will allow to optimize 4D reconstruction algorithms by synchronizing the acquired proton CT data with a breathing signal and utilizing a breathing model obtained prior to the proton CT scan. This research has been supported by the National Institute Of Biomedical Imaging And Bioengineering of the National Institutes of Health under Award Number R01EB013118.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Testing the possibility of magnetic domain imaging based on circular & linear dichroism using photoemission electron microscopy

In recent years, an increasing number of memory and spintronic devices have been developed exploiting the combination of ferromagnetic (FM) and anti-ferromagnetic (aFM) materials. Consequently, magnetic imaging based on continuous-wave (CW) ultraviolet (UV) (λ = 266nm and longer wavelength) photoemission electron microscopy (PEEM) is gaining considerable attention due to the possibility of determining magnetizations for FM and aFM materials with 10 nm lateral resolution at video rate image acquisition. This PEEM-based approach exploits the polarization-dependent photoemission yield, which is subject to the polarization vector and the FM or aFM magnetization direction. Because of this unique attribute, magnetic imaging using PEEM when coupled to a laser with multiple illumination geometries allows for characterizing in-plane and out-of-plane magnetizations. This concept, however, has not been tested using a deep-UV laser (λ = 213nm), which has a much broader application space than the longer wavelength excitation used in previous reports. The purpose of this project in FY17 was to show the proof-of-concept of magnetic circular dichroism (MCD)-PEEM imaging using a λ = 210nm pulsed laser. Our results demonstrated the feasibility of in-plane and out-of-plane magnetic imaging with the limitations in the lateral resolution, data acquisition time, and signal-to-noise ratio anticipated for using a pulsed laser of moderate power. The project goal for FY18 is to construct the automated polarization-controlled data acquisition, and to establish the new lab facility in anticipation of acquiring a state-of-the-art high-power 213nm CW laser, planned to be installed in FY19. We successfully demonstrate the former by measuring dielectric stacks with polarization-dependent photoemission yield. Extrapolating from our result, we conclude that the capability of PEEM-based magnetic imaging using a CW deep UV laser could be a potential game-changer for scientific investigations and technological developments of magnetic materials and spintronic devices. In addition, polarization controlled PEEM imaging shows the potential for ellipsometry imaging of embedded nanomaterials exploiting their subtle differences in optical constants with respect to their surrounding dielectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗