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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Revisiting proton–proton fusion in chiral effective field theory

We calculate the S-factor for proton–proton fusion using chiral effective field theory interactions and currents. By performing order-by-order calculations with a variety of chiral interactions that are regularized and calibrated in different ways, we assess the uncertainty in the S-factor from the truncation of the effective field theory expansion and from the sensitivity of the S-factor to the short-distance axial current determined from three- and four-nucleon observables. We find that S(0) = (4.100 ± 0.024(syst) ± 0.013(stat) ± 0.008(g$_{A}$)) × 10$^{−23}$ MeV fm$^{2}$, where the three uncertainties arise, respectively, from the truncation of the effective field theory expansion, use of the two-nucleon axial current fit to few-nucleon observables and variation of the axial coupling constant within the recommended range. The increased value of S(0) compared to previous calculations is mainly driven by an increase in the recommended value for the axial coupling constant and is in agreement with a recent analysis based on pionless effective field theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Observational constraints on warm natural inflation

Warm natural inflation is studied for the case of the original cosine potential. The radiation bath during inflation induces a dissipation (friction) rate in the equation of motion for the inflation field, which can potentially reduce the field excursion needed for an observationally viable period of inflation. Here we examine if the dissipation thus provides a mechanism to avoid the large decay constant f ≳ M pl of cold cosine natural inflation. Whereas temperature independent dissipation has previously been shown to alleviate the need for a trans-Planckian decay constant f, we illustrate here the difficulties of accommodating a significantly sub-Planckian decay constant (f < 10 -1 M pl ) for the case of a temperature dependent dissipation rate in the form Γ ∝ T c , with c = {1,3}. Such dissipation rates represent physically well-motivated constructions in the literature. For each model, we map its location in the r-n s plane and compare with cosmic microwave background (CMB) data. For c = 1 (c = 3), we find that agreement with CMB data requires that dissipation be in the weak (moderate) regime and that the minimum allowed value of the decay constant in the potential is f min = 0.3 (0.8) M pl , respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Atacama Cosmology Telescope: DR6 constraints on extended cosmological models

We use new cosmic microwave background (CMB) primary temperature and polarization anisotropy measurements from the Atacama Cosmology Telescope (ACT) Data Release 6 (DR6) to test foundational assumptions of the standard cosmological model, ΛCDM, and set constraints on extensions to it. We derive constraints from the ACT DR6 power spectra alone, as well as in combination with legacy data from the Planck mission. To break geometric degeneracies, we include ACT and Planck CMB lensing data and baryon acoustic oscillation data from DESI Year-1. To test the dependence of our results on non-ACT data, we also explore combinations replacing Planck with WMAP and DESI with BOSS, and further add supernovae measurements from Pantheon+ for models that affect the late-time expansion history. We verify the near-scale-invariance (running of the spectral index dn s /d ln k = 0.0062 ± 0.0052) and adiabaticity of the primordial perturbations. Neutrino properties are consistent with Standard Model predictions: we find no evidence for new light, relativistic species that are free-streaming (N eff = 2.86 ± 0.13, which combined with astrophysical measurements of primordial helium and deuterium abundances becomes N eff = 2.89 ± 0.11), for non-zero neutrino masses (∑m ν < 0.089 eV at 95% CL), or for neutrino self-interactions. We also find no evidence for self-interacting dark radiation (N idr < 0.134), or for early-universe variation of fundamental constants, including the fine-structure constant (α EM /α EM,0 = 1.0043 ± 0.0017) and the electron mass (m e /m e,0 = 1.0063 ± 0.0056). Our data are consistent with standard big bang nucleosynthesis (we find Y p = 0.2312 ± 0.0092), the COBE/FIRAS-inferred CMB temperature (we find T CMB = 2.698 ± 0.016 K), a dark matter component that is collisionless and with only a small fraction allowed as axion-like particles, a cosmological constant (w = -0.986 ± 0.025), and the late-time growth rate predicted by general relativity (γ = 0.663 ± 0.052). We find no statistically significant preference for a departure from the baseline ΛCDM model. In fits to models invoking early dark energy, primordial magnetic fields, or an arbitrary modified recombination history, we find H 0 = 69.9 +0.8 -1.5 , 69.1 ± 0.5, or 69.6 ± 1.0 km/s/Mpc, respectively; using BOSS instead of DESI BAO data reduces the central values of these constraints by 1–1.5 km/s/Mpc while only slightly increasing the error bars. In general, models introduced to increase the Hubble constant or to decrease the amplitude of density fluctuations inferred from the primary CMB are not favored over ΛCDM by our data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Generalized quasiharmonic approximation via space group irreducible derivatives

The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature-dependent observables. Nonetheless, the QHA is often implemented with additional approximations due to the complexity of computing phonons under arbitrary strains, and the generalized QHA, which employs constant stress boundary conditions, has not been completely developed. In this work we formulate the generalized QHA, providing a practical algorithm for computing the strain state and other observables as a function of temperature and true stress. We circumvent the complexity of computing phonons under arbitrary strains by employing irreducible second-order displacement derivatives of the Born-Oppenheimer potential and their strain dependence, which are efficiently and precisely computed using the lone irreducible derivative approach. We formulate two complementary strain parametrizations: a discretized strain grid interpolation and a Taylor series expansion in symmetrized strain. We illustrate our approach by evaluating the temperature and pressure dependence of select elastic constants and the thermal expansion in thoria (ThO 2 ) using density functional theory with three exchange-correlation functionals. The QHA results are compared to our measurements of the elastic constant tensor using time-domain Brillouin scattering and inelastic neutron scattering. Our irreducible derivative approach simplifies the implementation of the generalized QHA, which will facilitate reproducible, data-driven applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Controlled skyrmion ratchet in linear protrusion defects

Using atomistic simulations, we investigate the dynamical behavior of a single skyrmion interacting with an asymmetric linear protrusion array under external ac driving. The linear protrusion array is placed in the xy plane and is composed of magnetic walls near the edge of the nanotrack that have angled linear protrusions into the nanotrack. The structure forms a hard axis for –x direction motion and an easy axis for +x direction motion. When the ac drive is applied along the x direction, the skyrmion moves along the hard direction of the substrate asymmetry in three phases: a pinned phase with localized skyrmion orbits, a constant velocity phase where the orbits become delocalized, and a reentrant pinned phase with larger localized orbits. We measure the dependence of the skyrmion velocity on the frequency and amplitude of the ac drive. All three phases appear for all frequency values simulated here, and in the constant velocity phase the skyrmion velocity depends only on the frequency and not on the amplitude of the ac drive. When ac driving is applied in the y direction, the skyrmion moves along the easy direction of the substrate asymmetry and exhibits the same three phases as for x-direction driving along with a fourth phase which, at high driving frequencies, consists of a series of constant velocity phases, each with different average skyrmion velocities. For low frequencies, the constant velocity phase is lost and the skyrmion speed increases linearly with increasing ac drive amplitude due to a Magnus boost effect. Finally, our findings suggest new ways to create reliable data transport for spintronic devices using skyrmions as information carriers, where the skyrmion direction and speed can be controlled by varying only the ac drive amplitude and frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Enhanced Frequency Support Scheme of Generic Inverter-Based Resource Models for Renewable-Dominated Power Grids

The frequency response of SG-dominated power grids is predictable ahead of an occurrence of a frequency event because the frequency response of SGs is consistent, and it can be inferred from the swing equation [1]. However, increasing the portion of IBRs in an SG-dominated power grid might make the characteristics of the conventional power grids no longer valid because this changing resource mix affects grid dynamics and controls [2]. Thus, maintaining these characteristics greatly benefits the control and operation of the power grids with high penetration of IBRs. To maintain these characteristics in IBR-dominated power grids, IBRs should have frequency response capability similar to that of an SG. The WECC modeling validation subcommittee has developed generic IBR models for large system planning [3]-[5]. These models can represent various vendors' dynamic behavior for WTG, PV, and ESS [5]. The current generic IBR models approved by WECC can provide frequency response only from droop control loops in REPC models [6], [7]. The contribution of the loops is proportional to the frequency deviation from the nominal frequency. Thus, it presents an insufficient contribution to arrest frequency variation compared to the frequency response of SGs because it allows a high ROCOF in the early stage of frequency events. This shortfall will become greater as the PL of IBRs increases in power grids. Controller enhancement for the generic IBR models is required to secure the frequency stability under high PL of IBRs as in the SG-dominated power grids. This paper proposes a control extension for the generic IBR models to enhance the frequency support capabilities and discusses the classification of frequency support for the different types of IBR considering their operating constraints. An inertial control scheme is implemented in the REPC and REEC models of the generic IBR models to achieve these objectives. The inertial control scheme includes the following stages: Control area data acquisition, inertia time constant estimation, IBR-related constraint check, IBR contribution determination, and inertial response provision. In the scheme, a REPC acquires control area data from a system operator and estimates a total inertia time constant for the control area the applicable IBR power plant belongs. Then, the estimated inertial time constant is transferred to each IBR controller—REEC—within the power plant. Each REEC checks the availability of applicable IBR for inertial response participation. If the IBR is available, the REEC amplifies the estimated inertial time constant to utilize it for inertial response provision. In this way, the proposed inertial response scheme extends the functionality of the generic IBR models to provide SG-like frequency response within their constraints. Various scenarios considering different IBR types, IBR penetration levels, and frequency control schemes were simulated and compared in an IEEE 39-bus system using PSCAD simulator to verify the effectiveness of the proposed scheme.

Kim, Jinho↗
DOE OSTI2020

Calibration of CDM-Based Creep Constitutive Model Using Accelerated Creep Test (ACT) Data

In conventional creep testing (CCT) a specimen is subject to constant load and temperature for a long-duration until creep rupture occurs. Conventional testing can be costly when considering the number of experiments needed to characterize the creep response of a material over a range of stress and temperature. To predict long-term creep-rupture properties, the time-temperature-stress superposition principle (TTSSP) approach has been employed where stress and/or temperature is applied at an elevated level; the result of which are extrapolated down to low stress and/or temperature conditions. These methods have been successful in predicting minimum-creep-strain-rate (MCSR) and stress-rupture (SR) but suffer from an inability to predict the creep deformation curve or account for changes in deformation mechanisms or aging that occurs at long-duration. An accelerated technique, termed the Stepped isostress method (SSM) allows the accelerated testing of materials to determine their creep deformation response. Unlike TTSSP tests, the SSM test employs a single specimen where the stress is periodically step increased until rupture. The SSM creep deformation curve is processed (time and strain shifted) to produce an accelerated creep deformation curve that represent the creep deformation curve at the initial stress level in SSM. A processing procedure for metals has yet to be developed. The research objective of this study is to develop a processing procedure for SSM test data using a creep-damage constitutive model. Triplicate SSM tests were conducted on Ni-based superalloy Inconel 718 at 650°C with stress being periodically increased until rupture. Triplicate CCT tests were conducted at the initial stress level of the SSM tests. The Sine-hyperbolic (Sinh) creep-damage model was employed in this study. The Sinh creep-damage constitutive model is based on coupled creep strain rate and damage evolution equations; where both rates are dependent on the current state of damage. Calibration is two-step: analytical and numerical optimization. Each stepped creep deformation curve is tackled quasi-analytically to determine MCSR and SR related material constants and accumulated damage. The damage accumulated at the end of each step was then passed onto subsequent steps to calibrate the MCSR, rupture prediction, and damage evolution. Numerical optimization was applied to optimize model constants involved in the creep strain constitutive equations in order to generate best-fitted Sinh creep deformation curves. The Sinh model predictions were compared to the SSM and CCT data. The Sinh model satisfactorily predicts the SSM data and thus the calibrated material constants provides a good estimate of rupture found in the CCT data. Calibration using SSM data reduces the number of tests needed to calibrate a model; significantly reducing costs. A single SSM test replaces numerous creep tests at different stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Autonomous hydrogel locomotion regulated by light and electric fields

Autonomous robotic functions in materials beyond simple stimulus-response actuation require the development of functional soft matter that can complete well-organized tasks without step-by-step control. We report the design of photo- and electroactivated hydrogels that can capture and deliver cargo, avoid obstacles, and return without external, stepwise control. By incorporating two spiropyran monomers with different chemical substituents in the hydrogel, we created chemically random networks that enabled photoregulated charge reversal and autonomous behaviors under a constant electric field. In addition, using perturbations in the electric field induced by a dielectric inhomogeneity, the hydrogel could be attracted to high dielectric constant materials and autonomously bypasses the low dielectric constant materials under the guidance of the electric field vector. The photo- and electroactive hydrogels investigated here can autonomously perform tasks using constant external stimuli, an encouraging observation for the potential development of molecularly designed intelligent robotic materials.

42 ENGINEERING↗
DOE OSTI2020

FLAG Review 2019: Flavour Lattice Averaging Group (FLAG)

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for D - and B -meson decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . Finally, in this review we have added a new section reviewing results for nucleon matrix elements of the axial, scalar and tensor bilinears, both isovector and flavor diagonal.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Erratum to: Search for single top-quark production via flavour-changing neutral currents at 8 TeV with the ATLAS detector

One correction is noted for the paper. The branching fraction ($\mathcal{B}$($W →{ℓv}$) = 0.3246 was not included in the conversion of the observed cross-section limit, σ x $\mathcal{B}$( $t →Wb$) x ($\mathcal{B}$($W →{ℓv}$) < 2.9to the coupling constants $κ_{ugt}$ and $κ_{cgt}$ and the branching fractions $\mathcal{B}$( $t →ug$) and $\mathcal{B}$( $t →cg$). The inclusion leads to weaker observed exclusion limits on the coupling constants divided by the scale of new physics of $k_{ugt}$/ Λ <10 x 10 -3 TeV -1 and $k_{cgt}$/Λ <23 x 10 -3 TeV -1 and on the branching fractions $\mathcal{B}$( $t →ug$) < 1.2 x10 -4 and $\mathcal{B}$( $t →cg$) < 6.4 x 10 -4 . The predicted exclusion limits on the coupling constants divided by the scale of new physics are $k_{ugt}$/ Λ < 9.5 x 10 -3 TeV -1 and $\mathcal{B}$( $t →cg$)/ Λ < 22 x 10 -3 TeV -1 and on the branching fractions $\mathcal{B}$( $t →ug$) < 1.1 x 10 -4 and $\mathcal{B}$( $t →cg$) < 5.7 x 10 -4 . Updated distributions of the observed upper limits on the coupling constants for combinations of cgt and ugt channels are shown in Figure 10a and on the branching fractions in Figure 10b.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

FLAG Review 2021

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . We consider nucleon matrix elements, and review the determinations of the axial, scalar and tensor bilinears, both isovector and flavor diagonal. Finally, in this review we have added a new section reviewing determinations of scale-setting quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

High-Throughput Electrochemical Characterization of Aqueous Organic Redox Flow Battery Active Material

The development of redox-active organics for flow batteries providing long discharge duration energy storage requires an accurate understanding of molecular lifetimes. Herein we report the development of a high-throughput setup for the cycling of redox flow batteries. Using common negolyte redox-active aqueous organics, we benchmark capacity fade rates and compare variations in measured cycling behavior of nominally identical volumetrically unbalanced compositionally symmetric cells. We propose figures of merit for consideration when cycling sets of identical cells, and compare three common electrochemical cycling protocols typically used in battery cycling: constant current, constant current followed by constant voltage, and constant voltage. Redox-active organics exhibiting either high or low capacity fade rates are employed in the cell cycling protocol comparison, with results analyzed from over 50 flow cells.

Electrochemistry↗
DOE OSTI2020

Impacts of Stochastic Mixing in Idealized Convection-Permitting Simulations of Squall Lines

This study investigates impacts of altering subgrid-scale mixing in “convection-permitting” kilometer-scale horizontal-grid-spacing (Δ h ) simulations by applying either constant or stochastic multiplicative factors to the horizontal mixing coefficients within the Weather Research and Forecasting Model. In quasi-idealized 1-km Δ h simulations of two observationally based squall-line cases, constant enhanced mixing produces larger updraft cores that are more dilute at upper levels, weakens the cold pool, rear-inflow jet, and front-to-rear flow of the squall line, and degrades the model’s effective resolution. Reducing mixing by a constant multiplicative factor has the opposite effect on all metrics. Completely turning off parameterized horizontal mixing produces bulk updraft statistics and squall-line mesoscale structure closest to an LES “benchmark” among all 1-km simulations, although the updraft cores are too undilute. The stochastic mixing scheme, which applies a multiplicative factor to the mixing coefficients that varies stochastically in time and space, is employed at 0.5-, 1-, and 2-km Δ h . It generally reduces midlevel vertical velocities and enhances upper-level vertical velocities compared to simulations using the standard mixing scheme, with more substantial impacts at 1- and 2-km Δ h compared to 0.5-km Δ h . Further, the stochastic scheme also increases updraft dilution to better agree with the LES for one case, but has less impact on the other case. Stochastic mixing acts to weaken the cold pool but without a significant impact on squall-line propagation. It also does not affect the model’s overall effective resolution unlike applying constant multiplicative factors to the mixing coefficients.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Impact of low reactivity fuel type on low load combustion, emissions, and cyclic variations of diesel-ignited dual fuel combustion

In this study, cyclic variations in dual fuel combustion with diesel ignition of three different low reactivity fuels (methane, propane, and gasoline) are examined under identical operating conditions. Experiments were performed on a single cylinder research engine (SCRE) at a low load of 3.3 bar brake mean effective pressure (BMEP). The start of injection (SOI) of diesel was varied from 280 to 330 absolute crank angle degrees (CAD). Engine speed, rail pressure, and boost pressure were held constant at 1500 rpm, 500 bar, and 1.5 bar, respectively. The energy substituted by the low reactivity fuel was fixed at 80% of the total energy input. It was found that diesel-methane (DM) and diesel-propane (DP) combustion were affected by diesel mixing to a greater extent than diesel-gasoline (DG) combustion due to the higher reactivity of gasoline. The magnitude of low temperature heat release was greatest for DG combustion followed by DM and DP combustion for all SOIs. The ignition delay for DG combustion was the shortest, followed by DM and DP combustion. DM and DP combustion exhibited more cyclic variations than DG combustion. Cyclic variations decreased for DM and DP combustion when SOI was advanced; however, DG combustion cyclic variations remained essentially constant for all SOIs. Earlier SOIs (280, 290, 300, and 310 CAD) for DM and (280, 290, and 300 CAD) for DP combustion indicated some prior-cycle effects on the combustion and IMEP (i.e. some level of determinism).

Engineering↗
DOE OSTI2022

Experimental study of the impact of scavenging efficiency on diesel combustion in an opposed-piston two-stroke engine

The opposed-piston two-stroke (OP2S) engine is a promising alternative powertrain technology that can offer thermal and brake efficiency improvements over conventional four-stroke engines. In recent years, many of the technical barriers of the OP2S engine architecture have been overcome. However, there is still a need for fundamental studies to provide insight into the scavenging and combustion processes of the OP2S engine to help design and operate the most efficient combustion systems using this engine architecture. This work aims to provide such insights by analyzing experimental data collected on a 3-cylinder, 4.9 L OP2S engine. Specifically, a scavenging efficiency sweep, an engine speed sweep with a constant scavenging efficiency, and an engine speed with a constant pressure differential across the engine were studied in detail. It was found that in diesel combustion, as the scavenging efficiency decreased, the increase in temperature of the hot, internal residuals resulted in a significant increase in heat transfer. Despite lowering pumping losses, this resulted in an overall decrease in brake efficiency. When the bulk thermodynamic conditions of two different scavenging efficiency cases (67% and 72%) were matched at port closing, the lower scavenging efficiency case still displayed a 0.7 percentage point penalty in net thermal efficiency and an increase in engine-out indicated specific emissions of NOx of 18% due to residual stratification in the cylinder. The results presented in this work show that the optimal breathing strategy in diesel combustion on an OP2S engine architecture is one that results in a slightly under-scavenged environment at port closing. However, the results did show potential system-level efficiency benefits of decreasing scavenging efficiency, meaning that alternative fuels and combustion strategies without the constraints of diesel combustion could achieve system-level efficiency gains by running significantly under-scavenged.

Engineering↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating the dielectric properties of barium titanate nanocomposites using transmission electron microscopy image processing

Abstract Barium titanate (BTO) is a ferroelectric perovskite material used in energy storage applications because of its high dielectric constant. A previous study showed that the dielectric constant for BTO nanoparticles drastically increases to over 15,000 at a particle size of 70 nm. This result is highly contested, but its implications to energy storage motivated our investigation into the dielectric constants of BTO nanoparticles that are incorporated into a polymer matrix. We developed a novel method of using image processing techniques on transmission electron microscope images of BTO-polymer nanocomposites. Data on the positions, shapes, sizes, and orientations of BTO nanoparticles were used to build more realistic computational models that simulate the dielectric behavior of the nanocomposites. Here, we investigate the relationship between regions of enhanced electric field and the composite dielectric constant.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Temperature dependence of viscoelastic Poisson’s ratio of cement mortar

Abstract Concrete creep research has focused primarily on uniaxial response. However, biaxially prestressed concrete structures are common, resulting in a multiaxial stress state that can complicate the behavior of a viscoelastic material like concrete. Significant creep strains may be induced in directions transverse to each principle stress due to Poisson’s effect. Past research is unclear regarding the viscoelastic or viscoplastic properties of concrete outside of uniaxial response. It has been reported in separate studies that concrete viscoelastic/viscoplastic Poisson’s ratio (VPR) is an increasing, decreasing and constant function with time, with all reported measurements performed at room temperature. In this paper, the 3D basic creep response of mature cement mortar is examined using a confined compression experiment that allows direct determination of the full stress and infinitesimal strain tensors in a single test, which enables the determination of VPR under a multiaxial stress state. For this purpose, a unique, miniature version of the standardized concrete creep frame is designed that is amenable to placing in climate chambers and temperature ovens. The experimental results indicate that the VPR of sealed, mature cement mortar is nearly constant and equal to the elastic at room temperature, while the VPR gradually increases with time when measured at 60 °C.

Construction & Building Technology↗