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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Symmetrization of Strong Hydrogen Bond under High Pressure in Bihydroxide-Ion-Containing NaCu 2 (SO 4 ) 2 ·H 3 O 2 Revealed by Experimental Charge Density, Single-Crystal Electron Diffraction, and Neutron Diffraction Studies

In minerals and inorganic compounds, strong hydrogen bonding can lead to the formation of complex ionic species such as the H 3 O 2 – bihydroxide anion and Zundel cation H 5 O 2 + . We studied [NaCu 2 (SO 4 ) 2 ·H 3 O 2 ] natrochalcite, which contains bihydroxide anions and undergoes hydrogen bond symmetrization at the lowest pressure reported so far among inorganic compounds. Hydrogen bond symmetrization leads to changes in the bulk modulus, seismic wave velocities, and proton mobility and plays a primary role in high-temperature superconductivity, but its characteristics are not well understood due to a lack of systematic studies and limitations of experimental methods sensitive to this subtle change. In this work, we applied experimental charge density analysis based on in situ single-crystal X-ray diffraction data, along with the single-crystal neutron and electron diffraction experiments, to probe the behavior of hydrogen atoms during the hydrogen bond symmetrization process under high-pressure conditions. On the way to the symmetrical H-bonding, natrochalcite undergoes a series of complex redistributions of electron density, which we trace with multipole refinement and detailed analysis of changes in the Laplacian of electron density values. Additionally, we deconvoluted the equation of state (volume of the unit cell vs pressure relation) into the atomic equation of states describing dependencies of atomic charges or volumes vs pressure.

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

High‐Pressure and High‐Temperature Single‐Crystal Elasticity of Cr‐Pyrope: Implications for the Density and Seismic Velocity of Subcontinental Lithospheric Mantle

Abstract Single‐crystal X‐ray diffraction and Brillouin spectroscopy experiments were performed on a natural Cr‐pyrope (Prp 71.0 Alm 12.6 Sps 0.7 Grs 3.5 Uvr 12.2 ) at high pressure and high temperature up to 11.0 GPa and 800 K. Fitting the collected data to the third‐order finite strain equation yields bulk modulus ( K S 0 ), shear modulus ( G 0 ), their pressure ((∂ K S /∂ P ) T and (∂ G /∂ P ) T ) and temperature (( ∂K S /∂T ) P and ( ∂G/∂T ) P ) derivatives, K S 0 = 167.7(8) GPa, G 0 = 91.5(5) GPa, (∂ K S /∂ P ) T = 4.3(1), (∂ G /∂ P ) T = 1.4(1), ( ∂K S /∂T ) P = − 0.0175(1) GPa/K and ( ∂G/∂T ) P = − 0.0073(1) GPa/K. Using the obtained results, we examined whether the elastic properties of the Cr‐pyrope can be accurately calculated from those of endmembers including pyrope, almandine, grossular, and uvarovite assuming a linear relationship between elastic properties and composition (end‐member model). The results indicate that the end‐member model provides a sufficient approximation for the elastic properties of Cr‐pyrope in calculating the density and velocity of the subcontinental lithospheric mantle (SCLM). We modeled the densities and velocities of three typical types of SCLM (Archon, Proton, and Tecton) in order to investigate how the variation of chemical composition influences the SCLM. We obtained that the compositional change from the Archon to the Tecton increases the density of the SCLM significantly, which can be an important prerequisite for SCLM delamination. However, the compositional variation only slightly changes the velocity of the SCLM and the change is within the uncertainty of the calculation. Moreover, in comparison to the velocity, ρ / V P and ρ / V S are much more sensitive to the compositional change of the SCLM.

Xu, Jingui↗
DOE OSTI2023

The Post‐Perovskite Transition in Fe‐ and Al‐Bearing Bridgmanite: Effects on Seismic Observables

Abstract The primary phase of the Earth’s lower mantle, (Al, Fe)‐bearing bridgmanite, transitions to the post‐perovskite (PPv) phase at Earth’s deep mantle conditions. Despite extensive experimental and ab initio investigations, there are still important aspects of this transformation that need clarification. Here, we address this transition in (Al 3+ , Fe 3+ )‐, (Al 3+ )‐, (Fe 2+ )‐, and (Fe 3+ )‐bearing bridgmanite using ab initio calculations and validate our results against experiments on similar compositions. Consistent with experiments, our results show that the onset transition pressure and the width of the two‐phase region depend distinctly on the chemical composition: (a) Fe 3+ ‐, Al 3+ ‐, or (Al 3+ , Fe 3+ )‐alloying increases the transition pressure, while Fe 2+ ‐alloying has the opposite effect; (b) in the absence of coexisting phases, the pressure‐depth range of the Pv‐PPv transition is likely too broad to cause a sharp D” discontinuity (<30 km); (c) the average Clapeyron slope of the two‐phase regions are consistent with previous measurements, calculations in MgSiO 3 , and inferences from seismic data. In addition, (d) we observe a softening of the bulk modulus in the two‐phase region. The consistency between our results and experiments gives us the confidence to proceed and examine this transition in aggregates with different compositions computationally, which will be fundamental for resolving the most likely chemical composition of the D" region by analyses of tomographic images.

Geochemistry & Geophysics↗
DOE OSTI2024

Bayesian blacksmithing: discovering thermomechanical properties and deformation mechanisms in high-entropy refractory alloys

Finding alloys with specific design properties is challenging due to the large number of possible compositions and the complex interactions between elements. This study introduces a multi-objective Bayesian optimization approach guiding molecular dynamics simulations for discovering high-performance refractory alloys with both targeted intrinsic static thermomechanical properties and also deformation mechanisms occurring during dynamic loading. The objective functions are aiming for excellent thermomechanical stability via a high bulk modulus, a low thermal expansion, a high heat capacity, and for a resilient deformation mechanism maximizing the retention of the BCC phase after shock loading. Contrasting two optimization procedures, we show that the Pareto-optimal solutions are confined to a small performance space when the property objectives display a cooperative relationship. Conversely, the Pareto front is much broader in the performance space when these properties have antagonistic relationships. Density functional theory simulations validate these findings and unveil underlying atomic-bond changes driving property improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Vickers hardness prediction from machine learning methods

Abstract The search for new superhard materials is of great interest for extreme industrial applications. However, the theoretical prediction of hardness is still a challenge for the scientific community, given the difficulty of modeling plastic behavior of solids. Different hardness models have been proposed over the years. Still, they are either too complicated to use, inaccurate when extrapolating to a wide variety of solids or require coding knowledge. In this investigation, we built a successful machine learning model that implements Gradient Boosting Regressor (GBR) to predict hardness and uses the mechanical properties of a solid (bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio) as input variables. The model was trained with an experimental Vickers hardness database of 143 materials, assuring various kinds of compounds. The input properties were calculated from the theoretical elastic tensor. The Materials Project’s database was explored to search for new superhard materials, and our results are in good agreement with the experimental data available. Other alternative models to compute hardness from mechanical properties are also discussed in this work. Our results are available in a free-access easy to use online application to be further used in future studies of new materials at www.hardnesscalculator.com .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantifying uncertainty in analysis of shockless dynamic compression experiments on platinum. I. Inverse Lagrangian analysis

Absolute measurements of solid-material compressibility by magnetically driven shockless dynamic compression experiments to multi-megabar pressures have the potential to greatly improve the accuracy and precision of pressure calibration standards for use in diamond anvil cell experiments. Here, to this end, we apply characteristics-based inverse Lagrangian analysis (ILA) to 11 sets of ramp-compression data on pure platinum (Pt) metal and then reduce the resulting weighted-mean stress–strain curve to the principal isentrope and room-temperature isotherm using simple models for yield stress and Grüneisen parameter. We introduce several improvements to methods for ILA and quasi-isentrope reduction, the latter including calculation of corrections in wave speed instead of stress and pressure to render results largely independent of initial yield stress while enforcing thermodynamic consistency near zero pressure. More importantly, we quantify in detail the propagation of experimental uncertainty through ILA and model uncertainty through quasi-isentrope reduction, considering all potential sources of error except the electrode and window material models used in ILA. Compared to previous approaches, we find larger uncertainty in longitudinal stress. Monte Carlo analysis demonstrates that uncertainty in the yield-stress model constitutes by far the largest contribution to uncertainty in quasi-isentrope reduction corrections. We present a new room-temperature isotherm for Pt up to 444 GPa, with 1-sigma uncertainty at that pressure of just under ±1.2%; the latter is about a factor of three smaller than uncertainty previously reported for multi-megabar ramp-compression experiments on Pt. The result is well represented by a Vinet-form compression curve with (isothermal) bulk modulus K 0 = 270.3 ± 3.8 GPa, pressure derivative K$^{'}_{0}$= 5.66 ± 0.10, and correlation coefficient $R_{K_{0},K^{'}_{0}}$= –0.843.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Phase comparison and equation of state for Ta 2 O 5

Abstract Tantalum pentoxide (Ta 2 O 5 ) is among the most technologically useful heavy transition metal oxides. Unfortunately, its crystal structure is the subject of long-standing and unresolved disagreement. Among other consequences, this uncertainty has made it impossible to formulate a robust high pressure equation of state for Ta 2 O 5 . Here, we report the results of high pressure x-ray diffraction experiments indexed against a comprehensive list of proposed Ta 2 O 5 phases. Five of the proposed phases produce good matches to experimental observations, and the compressibility parameters for these phases are all consistent within uncertainty. This means that regardless of the particular phase chosen, the Ta 2 O 5 equation of state can be described with bulk modulus K 0 = 138 ± 3.68 GPa and pressure derivative K 0 ′ = 1.82 ± 0.45 . Combining these experimental results with new density-functional theory calculations allows us to identify the λ phase as the best structural model of Ta 2 O 5 at ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Toward machine learning interatomic potentials for modeling uranium mononitride

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale modeling of UN at finite temperatures. We constructed a training set using density functional theory (DFT) calculations that was enriched through an active learning procedure, and two neural network potentials were generated. Both potentials successfully reproduce key thermophysical properties of interest, such as temperature-dependent lattice parameter, specific heat capacity, and bulk modulus. We also evaluated the energy of stoichiometric defect reactions and defect migration barriers and found close agreement with DFT predictions, demonstrating that our potentials can be used for modeling defects in UN. Additional tests provide evidence that our potentials are reliable for simulating diffusion, noble gas impurities, and radiation damage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Hybridization-driven strong anharmonicity in Yb-filled skutterudites

A high-pressure study of the structural and thermal transport properties is carried out on one of the most efficient filled skutterudites, $\mathrm{Yb_{0.3}Co_4Sb_{12}}$, to understand the relatively low thermal conductivity behavior in this family. By combining x-ray diffraction and Raman scattering measurements, we detect a phase transition at around 12.4 GPa. The mode Grüneisen parameters of the observed phonon modes are obtained from the determined bulk modulus and the phonon frequency shifts with pressure. The strong anharmonicity in this material is demonstrated by the obtained large average Grüneisen parameter. We also find the depressed group velocity within the low-frequency range, the flat guest mode avoided crossing with the acoustic-phonon mode, and the significant contribution of optical phonons. The hybridization of the guest atom and host lattice and the related enhanced anharmonicity are suggested to account for the low lattice thermal conductivity in the studied system. So, these findings provide new insight into how phonon-phonon interactions lower lattice thermal conductivity in this important thermoelectric family.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pressure-driven symmetry transitions in dense H 2 O ice

X-ray diffraction and Raman spectroscopy of H 2 O (ice) structures are measured under static compression in combination with grain normalizing heat treatment via direct laser heating. Here, we report the transition from cubic ice-VII to a structure of tetragonal symmetry, ice-VII t at 5.1 ± 0.5 GPa. This is succeeded by the H-bond symmetrization transition occurring at a pressure of 30.9 ± 3 GPa. Both experimental observations are supported by simulated Raman spectra from density-functional theory quantum calculations. The transition to H-bond symmetrization is evidenced by the reversible emergence of its characteristic Raman mode and a 2.5-fold increase in bulk modulus, implying a significant increase in bonding strength.

58 GEOSCIENCES↗
DOE OSTI2025

Elastic properties of the W 0.75 R e 0.25 alloy at high pressure up to 183 GPa

The high pressure equation of state for the W 0.75 R e 0.25 alloy is experimentally determined up to 183 GPa with synchrotron angle-dispersive powder x-ray diffraction in the diamond-anvil cell and to ∼925 GPa with density-functional theory. W-Re alloys are used in many industrial high-temperature applications and as a confining gasket material in high-pressure diamond-anvil cell research. The inclusion of 25 wt. % Re achieves the highest performance in terms of strength and ductility while also maintaining the body-centered-cubic (bcc) crystal structure, yet to date there has been no investigation into its elastic behavior at high pressure. We present the experimentally and theoretically determined volumetric and elastic pressure response and systematically compare these results to other W-Re alloys, finding that the bulk modulus of W-Re alloys varies nonlinearly with Re content and W 0.75 Re 0.25 becomes less incompressible than W at 85 GPa. Published by the American Physical Society 2025

Alloys↗
DOE OSTI2024

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM 3 Te 5 (M = Ti, Zr, Hf)

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM 3 ⁢Te 5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM 3 ⁢Te 5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds—CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 —are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. Furthermore, this theoretical investigation sheds light on the intriguing quantum behavior of kagome metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN

High-pressure neutron powder diffraction data from PbNCN were collected on the high-pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two-dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid-state cyanamides/carbodiimides. The bulk modulus B 0 = 25.1 (15) GPa and its derivative B ′ 0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN 2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.

Meinerzhagen, Yannick↗
DOE OSTI2023

Explosive Yield Estimation Using Regional Seismic Moment Tensors

Here, we use the Pasyanos and Chiang (2022) data set to calculate the seismic moment M 0 for each explosion and use the measured explosive yield W to validate the W~M 0 relationship in Denny and Johnson (1991; hereafter, DJ91). The M 0 is corrected by transforming to a potency tensor and applying more appropriate near-source geophysical parameter values in the moment estimate. The mean residual between observed and predicted yield is near zero; however, the standard deviation of the residuals results in an F-value (a 95% confidence factor) of about 5. We re-estimate the coefficients in the DJ91 model and find similar values and only a slight improvement in the F-value. Next, we embark on a similar model selection process as DJ91, allowing for non-cube-root yield scaling and other plausible near-source elastic moduli. As was found by DJ91, the yield dependence is not significantly different from unity, and a cube root assumption is valid. Therefore, we yield scale the seismic moment and test the significance of all plausible explanatory variables. Isotropic moment performs better in the response variable than total moment. The preference for isotropic moment could be due to its relationship to volume change, which would be more directly affected by explosive yield. Surprisingly, we find that the overburden pressure, which is a function of depth, is not a significant parameter in the model. We hypothesize that this is due to the competing depth effects on source asymmetry and the incorporation of depth in the Green’s functions used to calculate the seismic moment tensors. Importantly, this emphasizes that only seismic moment tensor-derived moments should be used in these models. After removing insignificant model parameters, we are left with a simple model to predict explosive yield $\widehat{W}$ in kt from isotropic moment M I in N·m, $\widehat{W}$=κ –1.4132 10 0.035626GP M I , in which κ and GP are the near-source bulk modulus and gas porosity in Pa and %, respectively. The F-value for this model is approximately 3.

58 GEOSCIENCES↗
DOE OSTI2023

X-ray diffraction reveals two structural transitions in szomolnokite

Hydrated sulfates have been identified and studied in a wide variety of environments on Earth, Mars, and the icy satellites of the solar system. The subsurface presence of hydrous sulfur-bearing phases to any extent necessitates a better understanding of their thermodynamic and elastic properties at pressure. End-member experimental and computational data are lacking and are needed to accurately model hydrous, sulfur-bearing planetary interiors. In this work, high-pressure X-ray diffraction (XRD) and synchrotron Fourier-transform infrared (FTIR) measurements were conducted on szomolnokite (FeSO 4 ·H 2 O) up to ~83 and 24 GPa, respectively. This study finds a monoclinic-triclinic (C2/c to P1¯) structural phase transition occurring in szomolnokite between 5.0(1) and 6.6(1) GPa and a previously unknown triclinic-monoclinic (P1¯ to P2 1 ) structural transition occurring between 12.7(3) and 16.8(3) GPa. The high-pressure transition was identified by the appearance of distinct reflections in the XRD patterns that cannot be attributed to a second phase related to the dissociation of the P1¯ phase, and it is further characterized by increased H 2 O bonding within the structure. We fit third-order Birch-Murnaghan equations of state for each of the three phases identified in our data and refit published data to compare the elastic parameters of szomolnokite, kieserite (MgSO 4 ·H 2 O), and blödite (Na 2 Mg(SO 4 ) 2 ·4H 2 O). At ambient pressure, szomolnokite is less compressible than blödite and more than kieserite, but by 7 GPa both szomolnokite and kieserite have approximately the same bulk modulus, while blödite’s remains lower than both phases up to 20 GPa. Furthermore, these results indicate the stability of szomolnokite’s high-pressure monoclinic phase and the retention of water within the structure up to pressures found in planetary deep interiors.

58 GEOSCIENCES↗
DOE OSTI2023

Thermal equation of state of ice-VII revisited by single-crystal X-ray diffraction

Abstract Ice-VII is a high-pressure polymorph of H2O ice and an important mineral widely present in many planetary environments, such as in the interiors of large icy planetary bodies, within some cold subducted slabs, and in diamonds of deep origin as mineral inclusions. However, its stability at high pressures and high temperatures and thermoelastic properties are still under debate. In this study, we synthesized ice-VII single crystals in externally heated diamond-anvil cells and conducted single-crystal X-ray diffraction experiments up to 78 GPa and 1000 K to revisit the high-pressure and high-temperature phase stability and thermoelastic properties of ice-VII. No obvious unit-cell volume discontinuity or strain anomaly of the high-pressure ice was observed up to the highest achieved pressures and temperatures. The volume-pressure-temperature data were fitted to a high-temperature Birch-Murnaghan equation of state formalism, yielding bulk modulus KT0 = 21.0(4) GPa, its first pressure derivative KT0′ = 4.45(6), dK/dT = –0.009(4) GPa/K, and thermal expansion relation αT = 15(5) × 10–5 + 15(8) × 10–8 × (T – 300) K–1. The determined phase stability and thermoelastic properties of ice-VII can be used to model the inner structure of icy cosmic bodies. Combined with the thermoelastic properties of diamonds, we can reconstruct the isomeke P-T paths of ice-VII inclusions in diamond from depth, offering clues on the water-rich regions in Earth’s deep mantle and the formation environments of those diamonds.

Geochemistry & Geophysics↗
DOE OSTI2022

Calibrating the SPECTACULAR constitutive model using legacy Sandia data for two filled epoxy systems: 828/CTBN/DEA/GMB and 828/DEA/GMB

The SPECTACULAR model is a development extension of the Simplified Potential Energy Clock (SPEC) model. Both models are nonlinear viscoelastic constitutive models used to predict a wide range of time-dependent behaviors in epoxies and other glass-forming materials. This report documents the procedures used to generate SPECTACULAR calibrations for two particulate-filled epoxy systems, 828/CTBN/DEA/GMB and 828/DEA/GMB. No previous SPECTACULAR or SPEC calibration exists for 828/CTBN/DEA/GMB, while a legacy SPEC calibration exists for 828/DEA/GMB. To generate the SPECTACULAR calibrations, a step-by-step procedure was executed to determine parameters in groups with minimal coupling between parameter groups. This procedure has often been deployed to calibrate SPEC, therefore the resulting SPECTACULAR calibration is backwards compatible with SPEC (i.e. none of the extensions specific to SPECTACULAR are used). The calibration procedure used legacy Sandia experimental data stored on the Polymer Properties Database website. The experiments used for calibration included shear master curves, isofrequency temperature sweeps under oscillatory shear, the bulk modulus at room temperature, the thermal strain during a temperature sweep, and compression through yield at multiple temperatures below the glass transition temperature. Overall, the calibrated models fit the experimental data remarkably well. However, the glassy shear modulus varies depending on the experiment used to calibrate it. For instance, the shear master curve, isofrequency temperature sweep under oscillatory shear, and the Young's modulus in glassy compression yield values for the glassy shear modulus at the reference temperature that vary by as much as 15 %. Also, for 828/CTBN/DEA/GMB, the temperature dependence of the glassy shear modulus when fit to the Young's modulus at different temperatures is approximately four times larger than when it is determined from the isofrequency temperature sweep under oscillatory shear. For 828/DEA/GMB, the temperature dependence of the shear modulus determined from the isofrequency temperature sweep under oscillatory shear accurately predicts the Young's modulus at different temperatures. When choosing values for the shear modulus, fitting the glassy compression data was prioritized. The new and legacy calibrations for 828/DEA/GMB are similar and appear to have been calibrated from the same data. However, the new calibration improves the fit to the thermal strain data. In addition to the standard calibrations, development calibrations were produced that take advantage of development features of SPECTACULAR , including an updated equilibrium Helmholtz free energy that eliminates undesirable behavior found in previous work. In addition to the previously mentioned experimental data, the development calibrations require data for the heat capacity during a stress-free temperature sweep to calibrate thermal terms.

36 MATERIALS SCIENCE↗