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DOE OSTI2024

Comparing the influence of cation order and composition in simulated Zn(Sn, Ge)N 2 on structure, elastic moduli, and polarization for solid state lighting

Alloying and site ordering play complementary roles in dictating a material’s properties. However, deconvolving the impacts of these separate phenomena can be challenging. In this work, we simulate structures of Zn(Sn,Ge)N 2 with varied Sn content and site ordering to determine the impacts of order and composition on structural and electronic properties. We assess the formation enthalpy, lattice parameters, elastic constants, spontaneous polarization, and piezoelectric coefficients. In mostly disordered structures (order parameters ranging from 0.2 to 0.4), the formation enthalpy exhibits local extrema as a function of the order parameter, deviating from the more linear trends seen in both fully disordered and fully ordered systems. This anomalous deviation from the otherwise linear trend in formation enthalpy with order manifests in each of the other properties calculated. This range of order parameters of interest may be caused by a transition in the ordering of the quaternary material similar to phase changes seen in ternary compounds but stretched over a region inclduing 20% of the order parameter range. Most parameters calculated are more sensitive to order than to composition in the limited composition range tested; however, the lattice parameter c, piezoelectric coefficient e 33 , and elastic moduli C 12 , C 13 , and C 23 are more sensitive to composition. Of the properties compared, the piezoelectric coefficients are influenced most significantly by changes in both the composition and order parameter. Lattice parameters undergo the smallest changes with order and composition, but these small differences appear to impart large trends in the other properties. Better understanding the effects of disorder and group IV alloying in Zn(Sn,Ge)N 2 allows for more accurate modeling of characteristics of this material system for solid state lighting and other applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Adaptation of Wallace's approach to the specific heat of elemental solids with significant intrinsic anharmonicity, particularly the light actinide metals

The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the “elastic softening approximation,” an alternative approach to modeling intrinsic anharmonic effects on thermodynamic quantities, which is grounded in Wallace's thermodynamic framework that tracks entropy changes resulting from the continuous change (e.g., softening) of phonons as a function of temperature. A key finding of our study is a correlation between Poisson's ratio and the differential rate of phonon softening at finite frequencies, compared to lower frequencies relevant to elastic moduli measurements. We observe that elemental solids such as α -Be, diamond, Al, Cu, In, W, Au, and Pb, which span a wide range of Poisson's ratios and exhibit varying degrees of intrinsic anharmonicity, consistently follow this trend. When applied to α -U, α -Pu, and δ -Pu, our method reveals unusually large anharmonic phonon contributions at elevated temperatures across all three light actinide metals. These findings are attributed to the unique combination of enhanced covalency and softer elastic moduli inherent in the actinides, potentially influenced by their 5 f -electron bonding. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Probing iron in Earth’s core with molecular-spin dynamics

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.

58 GEOSCIENCES↗

NASA NTRS1991

Inelastic response of metal matrix composites under biaxial loading

Theoretical predictions and experimental results were obtained for inelastic response of unidirectional and angle ply composite tubes subjected to axial and torsional loading. The composite material consist of silicon carbide fibers in a titanium alloy matrix. This material is known to be susceptible to fiber matrix interfacial damage. A method to distinguish between matrix yielding and fiber matrix interfacial damage is suggested. Biaxial tests were conducted on the two different layup configurations using an MTS Axial/Torsional load frame with a PC based data acquisition system. The experimentally determined elastic moduli of the SiC/Ti system are compared with those predicted by a micromechanics model. The test results indicate that fiber matrix interfacial damage occurs at relatively low load levels and is a local phenomenon. The micromechanics model used is the method of cells originally proposed by Aboudi. Finite element models using the ABACUS finite element program were used to study end effects and fixture specimen interactions. The results to date have shown good correlation between theory and experiment for response prior to damage initiation.

Lissenden, C. J.↗

NASA NTRS1983

Ultrasonic wave propagation in two-phase media: Spherical inclusions

The scattering theory, recently developed via the extended method of equivalent inclusion, is used to study the propagation of time-harmonic waves in two-phase media of elastic matrix with randomly distributed elastic spherical inclusion materials. The elastic moduli and mass density of the composite medium are determined as functions of frequencies when given properties and concentration of the spheres and the matrix. Velocity and attenuation of ultrasonic waves in two-phase media are determined for cases of distributed spheres and localized damage. An averaging theorem that requires the equivalence of the strain energy and the kinetic energy between the effective medium and the original matrix with spherical inhomogeneities is employed to derive the effective moduli and mass density. The functional dependency of these quantities upon frequencies and concentration provides a method of data analysis in ultrasonic evaluation of material properties. Numerical results or moduli, velocity and/or attenuation as functions of concentration of inclusion material, or porosity, are graphically displayed.

Fu, L. S.↗

NASA NTRS1984

Ultrasonic wave propagation in two-phase media - Spherical inclusions

Fu, L. S.↗

NASA NTRS1996

Effect of a hypergravity environment on cortical bone elasticity in rats

There is considerable interest in determining whether hypergravity can be used as a countermeasure for microgravity-induced bone loss. This study was conducted on 20 immature male rats in order to investigate possible elastic adaptations of cortical bone in rapidly growing rats exposed to chronic hypergravity. Ten rats were continuously centrifuged for 14 days at twice gravitational acceleration (2G) on a 12.75 foot radius centrifuge and 10 rats concurrently acted as stationary controls. The effect of hypergravity on the elastic characteristics of cortical bone was quantified via ultrasonic wave propagation. Propagation velocities of longitudinal and shear waves were measured through cubic cortical specimens from the posterior femoral diaphyses. Density was measured with an Archimedes' technique. The orthotropic elastic properties were calculated and used to compare the difference between groups. Results showed an average increase in both the Young's moduli (Eii, + 2.2%) and shear moduli (Gij, + 4.3%) with a statistically significant increase only in G12 (+15.7%, P = 0.046). The ratio of transverse to axial strain (Poisson's ratio, nuij) demonstrated statistically significant changes in nu12, nu21, nu13, and nu31 (P < 0.05). These findings suggest that although slight elastic changes were incurred via a hypergravity environment, the treatment level or duration in this study do not dramatically perturb the normal elastic behavior of cortical bone and that dramatic biomechanical differences noted in previous studies were due more to structural changes than material elasticity changes. Hypergravity applied post facto to a microgravity environment would offer further illucidation of this method as treatment for a degenerative spaceflight experience.

Non-NASA Center↗

NASA NTRS1980

Effect of material nonhomogeneity on crack propagation characteristics

The influence of material nonhomogeneity on the behavior of a moving crack is investigated. The model assumes a running crack in a material whose elastic properties may differ from those of the surrounding material. Theoretical calculations showed that the energy stored in elements ahead of the crack can be raised or lowered depending on the crack velocity, the crack length and the degree of material nonhomogeneity which is associated with the ratio of the shear moduli and the distance between the crack and the neighboring material with different elastic properties. Based on the strain energy density theory, predictions are made on how material nonhomogeneity can influence the initiation and/or arrest characteristics of cracks.

Sih, G. C.↗

DOE OSTI2023

The effect of ink ball milling time on interparticle interactions and ink microstructure and their influence on crack formation in rod-coated catalyst layers

This work investigates the influence of ballmilling (sometimes also referred to as jar roller milling) time on cathode catalyst layer (CL) inks and electrode properties using formulations and coating methods relevant for industrial manufacturing. Four CL inks with the same composition were milled for 24, 48, 72, or 96 h. Rheological investigation of these inks showed a reduction of elastic moduli and steady-shear viscosity with continuous ink milling, which is correlated to a decrease in particle-particle interactions as well as formation of smaller agglomerates. Optical microscopy (OM) analysis of the fabricated electrodes revealed a trend in surface crack formation; formulations milled for 24 h contained the lowest average surface crack area percentages of 0.370% at heavy-duty loadings of ~0.300 mg Pt cm -2 , compared to 2.418% for the ink milled for 96 h. Further characterization of the CL through transmission electron microscopy (TEM) imaging showed a decrease in the mean agglomerate and pore size with milling time. Furthermore, these smaller electrode features were consistent with reduced fracture resistance and, hence, development of larger stresses during drying. Our results highlight the need to consider ink processing as an important component in defect-free CL manufacturing.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS1995

Interfacial Effects on the Thermal and Mechanical Properties of Graphite/Copper Composites

Graphite surfaces are not wet by pure copper. This lack of wetting has been responsible for a debonding phenomenon that has been found in continuous graphite fiber reinforced copper matrix composites subjected to elevated temperatures. By suitably alloying copper, its ability to wet graphite surfaces can be enhanced. Information obtained during sessile drop testing has led to the development of a copper-chromium alloy that suitably wets graphite. Unidirectionally reinforced graphite/copper composites have been fabricated using a pressure infiltration casting procedure. P100 pitch-based fibers have been used to reinforce copper and copper-chromium alloys. X-ray radiography and optical microscopy have been used to assess the fiber distribution in the cast composites. Scanning electron microscopy and Auger electron spectroscopy analyses were conducted to study the distribution and continuity of the chromium carbide reaction phase that forms at the fiber/matrix interface in the alloyed matrix composites. The effects of the chromium in the copper matrix on the mechanical and thermal properties of P100Gr/Cu composites have been evaluated through tensile testing, three-point bend testing, thermal cycling and thermal conductivity calculations. The addition of chromium has resulted in an increased shear modulus and essentially zero thermal expansion in the P100Gr/Cu-xCr composites through enhanced fiber/matrix bonding. The composites have longitudinal tensile strengths in excess of 700 MPa with elastic moduli of 393 GPa. After 100 hr at 760 deg C 84 percent of the as-cast strength is retained in the alloyed matrix composites. The elastic moduli are unchanged by the thermal exposure. It has been found that problems with spreading of the fiber tows strongly affect the long transverse tensile properties and the short transverse thermal conductivity of the P100Gr/Cu-xCr composites. The long transverse tensile strength is limited by rows of touching fibers which are paths of easy crack propagation under low tensile loads. The short transverse thermal conductivity is dictated by the fiber/matrix interface. Conduction across this interface has been estimated to be two orders of magnitude lower than that across the composite. This is due to the mechanical, and not chemical, nature of Gr/Cu bond.

Devincent, Sandra Marie↗

NASA NTRS2014

The Effect of General Statistical Fiber Misalignment on Predicted Damage Initiation in Composites

A micromechanical method is employed for the prediction of unidirectional composites in which the fiber orientation can possess various statistical misalignment distributions. The method relies on the probability-weighted averaging of the appropriate concentration tensor, which is established by the micromechanical procedure. This approach provides access to the local field quantities throughout the constituents, from which initiation of damage in the composite can be predicted. In contrast, a typical macromechanical procedure can determine the effective composite elastic properties in the presence of statistical fiber misalignment, but cannot provide the local fields. Fully random fiber distribution is presented as a special case using the proposed micromechanical method. Results are given that illustrate the effects of various amounts of fiber misalignment in terms of the standard deviations of in-plane and out-of-plane misalignment angles, where normal distributions have been employed. Damage initiation envelopes, local fields, effective moduli, and strengths are predicted for polymer and ceramic matrix composites with given normal distributions of misalignment angles, as well as fully random fiber orientation.

Micromechanical↗

DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗

DOE OSTI2021

Sound velocities in shock-compressed soda lime glass: Melting and liquid-state response

Longitudinal sound velocities (and elastic moduli) were determined in soda lime glass (SLG) at peak shock stresses ranging between 40 and 90 GPa. Laser interferometry was used to obtain particle velocity histories and sound velocities by impacting SLG samples on lithium fluoride (LiF) optical windows. In all experiments, the SLG response consists of a sharp jump to a constant state followed by a release wave. The measured longitudinal sound velocities and moduli showed a marked decrease between 52 and 58 GPa, providing experimental evidence for the transformation from an amorphous solid to a liquid in shock-compressed SLG. Furthermore, the stress threshold (~55 GPa) for melting in SLG is considerably lower than the threshold reported in shock-compressed fused silica (~72 GPa), showing the effect of network-modifying cations on the onset of melting. The relative values of sound velocities, shock velocities, and the Hugoniot slopes—between 58 and 90 GPa—are fully consistent with the thermodynamic response of a shock-compressed liquid. Using the experimental results, the Grüneisen parameter (Γ) values were determined for liquid SLG to 90 GPa and then used to provide the Mie-Grüneisen equation of state for liquid SLG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1987

Factors affecting the sticking of insects on modified aircraft wings

Past studies have shown that the surface energy of a polymer coating has an important effect on the sticking of insects to the surface. However, mechanical properties of polymer coatings such as elasticity may also be important. A further study is suggested using polymer coatings of known surface energy and modulus so that a better understanding of the mechanism of the sticking of insects to surfaces can be achieved. As the first step for the study, surface analysis and road tests were performed using elastomers having different energies and different moduli. The number of insects sticking to each elastomer was counted and compared from sample to sample and with a control (aluminum). An average height moment was also calculated and comparisons made between samples.

Yi, O.↗

DOE OSTI2023

Effect of constitutive law on the erythrocyte membrane response to large strains

Three constitutive laws, that is the Skalak, neo-Hookean and Yeoh laws, commonly employed for describing the erythrocyte membrane mechanics are theoretically analyzed and numerically investigated to assess their accuracy for capturing erythrocyte deformation characteristics and morphology. In this work, particular emphasis is given to the nonlinear deformation regime, where it is known that the discrepancies between constitutive laws are most prominent. Hence, the experiments of optical tweezers and micropipette aspiration are considered here, for which relationships between the individual shear elastic moduli of the constitutive laws can also be established through analysis of the tension-deformation relationship. All constitutive laws were found to adequately predict the axial and transverse deformations of a red blood cell subjected to stretching with optical tweezers for a constant shear elastic modulus value. As opposed to Skalak law, the neo-Hookean and Yeoh laws replicated the erythrocyte membrane folding, that has been experimentally observed, with the trade-off of sustaining significant area variations. For the micropipette aspiration, the suction pressure-aspiration length relationship could be excellently predicted for a fixed shear elastic modulus value only when Yeoh law was considered. Importantly, the neo-Hookean and Yeoh laws reproduced the membrane wrinkling at suction pressures close to those experimentally measured. None of the constitutive laws suffered from membrane area compressibility in the micropipette aspiration case.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

The Elastic Properties of β-Mg 2 SiO 4 Containing 0.73 wt.% of H 2 O to 10 GPa and 600 K by Ultrasonic Interferometry with Synchrotron X-Radiation

Here, we measured the elastic velocities of a synthetic polycrystalline β-Mg 2 SiO 4 containing 0.73 wt.% H 2 O to 10 GPa and 600 K using ultrasonic interferometry combined with synchrotron X-radiation. Third-order Eulerian finite strain analysis of the high P and T data set yielded K so = 161.5(2) GPa, G o = 101.6(1) GPa, and (∂K s /∂P) T = 4.84(4), (∂G/∂P) T = 1.68(2) indistinguishable from K so = 161.1(3) GPa, G o = 101.4(1) GPa, and (∂K s /∂P) T = 4.93(4), (∂G/∂P) T = 1.73(2) from the linear fit. The hydration of the wadsleyite by 0.73 wt.% decreases K s and G moduli by 5.3% and 8.6%, respectively, but no measurable effect was noted for (∂K s /∂P) T and (∂G/∂P) T . The temperature derivatives of the K s and G moduli from the finite strain analysis (∂K S /∂T) P = –0.013(2) GPaK –1 , (∂G/∂T) P = –0.015(0.4) GPaK –1 , and the linear fit (∂K S /∂T) P = –0.015(1) GPaK –1 , (∂G/∂T) P = –0.016(1) GPaK –1 are in agreement, and both data sets indicating the |(∂G/∂T) P | to be greater than |(∂K S /∂T) P |. Calculations yield ΔV p(α-β) = 9.88% and ΔV S(α-β) = 8.70% for the hydrous β-Mg 2 SiO 4 and hydrous α-Mg 2 SiO 4 , implying 46–52% olivine volume content in the Earth’s mantle to satisfy the seismic velocity contrast ΔV s = ΔV P = 4.6% at the 410 km depth.

58 GEOSCIENCES↗

DOE OSTI2022

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers

Understanding and optimizing the key mechanisms used in the synthesis of pitch-based carbon fibers (CFs) are challenging, because unlike polyacrylonitrile-based CFs, the feedstock for pitch-based CFs is chemically hetero- geneous, resulting in complex fabrication leading to inconsistency in the final properties. In this work, we use molecular dynamics simulations to explore the processing and chemical phase space through a framework of CF models to identify their effects on elastic performance. The results are in excellent agreement with experiments. We find that density, followed by alignment, and functionality of the molecular constituents dictate the CF mechanical properties more strongly than their size and shape. Last, we propose a previously unexplored fabrication route for high-modulus CFs. Unlike graphitization, this results in increased sp 3 fraction, achieved via generating high-density CFs. In addition, the high sp 3 fraction leads to the fabrication of CFs with isometric compressive and tensile moduli, enabling their potential applications for compressive loading.

01 COAL, LIGNITE, AND PEAT↗