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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Liquid Between Macromolecules in Protein Crystals: Static Versus Dynamics

Protein crystals are so fragile that they often can not be handled by tweezers. Indeed, measurements of the Young modulus, E, of lysozyme crystals resulted in E approx. equals 0.1 - 1 GPa, the lower figures, 0.1 - 0.5 GPa, being obtained from triple point bending of as-grown and not cross-linked crystals sitting in solution. The bending strength was found to be approx.10(exp -2) E. On the other hand, ultrasound speed and Mandelstam-Raman-Brilloin light scattering experiments led to much higher figures, E approx. equals 2.7 GPa. The lower figures for E were found from static or low frequency crystal deformations measurements, while the higher moduli are based on high frequency lattice vibrations, 10(exp 7) - 10(exp 10) 1/s. The physical reason for the about an order of magnitude discrepancy is in different behavior of water filling space between protein molecules. At slow lattice deformation, the not-bound intermolecular water has enough time to flow from the compressed to expanded regions of the deformed crystal. At high deformation frequencies in the ultra- and hypersound waves, the water is confined in the intermolecular space and, on that scale, behaves like a solid, thus contributing to the elastic crystal moduli. In this case, the reciprocal crystal modulus is expected to be an average of the water protein and water compressibilities (reciprocal compressibilities): the bulk modulus for lysozyme is 26 GPa, for water it is 7 GPa. Anisotropy of the crystal moduli comes from intermolecular contacts within the lattice while the high frequency hardness comes from the bulk of protein molecules and water bulk moduli. These conclusions are based on the analysis of liquid flow in porous medium to be presented.

Chernov, A. A.↗
DOE OSTI2022

Structure, Stability, and Electronic Properties of Boron Suboxide: A Density Functional Theory Study

Boron suboxide (B 6 O) is a boron-rich compound derived from the α-rhombohedral boron lattice with extreme hardness and unusual semiconducting properties. In this work, density functional theory (DFT) was used to show that unit cell volume, mechanical strength, band gaps, and thermodynamic stabilities of B 6 O were influenced by the interstitial elements and point defects at the icosahedral sites. While the hexagonal unit cell volume (HUCV) varies with interstitial occupancy, it is the icosahedral defect that weakens the intrinsic bulk modulus of B 6 O. Using the hybrid HSE functional, we confirmed that the perfect B 6 O bulk is a p-type semiconductor with a direct band gap of 2.8 eV. Furthermore, by screening α-boron compounds systematically, we found that a simple octet rule may offer a consistent explanation for the variations in the computed electronic structures. The formation free energies calculated over a wide range of temperatures (0–2500 K) and pressures (0–80 GPa) predict that formations of interstitial defects become favorable only at higher temperatures (ca. 1800 K) in bulk B 6 O lattices. The nudged elastic band (NEB) method was employed to identify the minimum energy pathways for the diffusions of dislocated B and O atoms. The diffusion of icosahedral B atoms has an energy barrier of 0.16 eV. More complex B diffusion paths involving the reorganization of icosahedral boron atoms incur higher barriers (>1 eV). In contrast, the diffusion of interstitial O atoms is facile with a barrier of 0.4 eV. Lastly, successive O insertions into the α-B lattice were performed using DFT to generate a basic understanding of the oxidation process. Furthermore, these calculations provide fundamental atomistic insights into the growth of B 6 O crystals and control of their point defects.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Determining and analyzing the strength and impact resistance of high modulus glass

A number of new glass compositions have been prepared with increased emphasis on compositions without beryllia. Glass preparations have been much more broadly based and have included the eutectic glass fields, and the mullite-rare earth glass systems. Of the new glasses, the best non-toxic composition is UARL 472 with a bulk modulus of only 18.20 million psi. A second experimental glass, UARL 417, was chosen for research in making large quantities of fiber in monofilament form. Tests of these UARL 417 epoxy resin samples in comparison to similar composites made with the DuPont organic fiber, PRD-49-1, show that the UARL composites have a compressive strength 41/2 times higher and a specific compressive strength at least 21/2 times greater. Much of the research effort attempted to answer the question of why a given glass should have an impact strength superior to other glasses. No definitive answer to the question was found.

Bacon, J. F.↗
DOE OSTI2025

Origin of Heating-Induced Softening and Enthalpic Reinforcement in Elastomeric Nanocomposites

Molecular simulations demonstrate that the enthalpic softening of elastomeric nanocomposites upon heating can arise naturally from a Poisson’s ratio mismatch between elastomer and nanoparticle networks, providing a more parsimonious explanation for this phenomenon than the widely accepted interpretation based on glassy interparticle bridging. Despite a century of use, the mechanism of nanoparticle-driven mechanical reinforcement of elastomers is unresolved. Here, a major hypothesis attributes it to glassy interparticle bridges, supported by an observed inversion of the variation of the modulus E(T) on heating – from entropic stiffening in elastomers to enthalpic softening in nanocomposites. Here, molecular simulations reveal that elastomer enthalpic softening can instead emerge from a competition over the preferred volumes between elastomer and nanoparticulate networks. A theory for this competition accounting for softening of the bulk modulus on heating predicts the simulated E(T) inversion, suggesting that reinforcement is driven by a volume-competition mechanism unique to cocontinuous systems of soft and rigid networks.

Biopolymers↗
NASA NTRS1991

Resonant Acoustic Determination of Complex Elastic Moduli

A simple, inexpensive, yet accurate method for measuring the dynamic complex modulus of elasticity is described. Using a 'free-free' bar selectively excited in three independent vibrational modes, the shear modulus is obtained by measuring the frequency of the torsional resonant mode and the Young's modulus is determined from measurement of either the longitudinal or flexural mode. The damping properties are obtained by measuring the quality factor (Q) for each mode. The Q is inversely proportional to the loss tangent. The viscoelastic behavior of the sample can be obtained by tracking a particular resonant mode (and thus a particular modulus) using a phase locked loop (PLL) and by changing the temperature of the sample. The change in the damping properties is obtained by measuring the in-phase amplitude of the PLL which is proportional to the Q of the material. The real and imaginary parts or the complex modulus can be obtained continuously as a function of parameters such as temperature, pressure, or humidity. For homogeneous and isotropic samples only two independent moduli are needed in order to characterize the complete set of elastic constants, thus, values can be obtained for the dynamic Poisson's ratio, bulk modulus, Lame constants, etc.

Brown, David A.↗
DOE OSTI2022

Negative linear compressibility in Se at ultra-high pressure above 120 GPa

A series of in situ synchrotron X-ray diffraction (XRD) measurements were carried out, combined with first-principles calculations, to study structural phase transitions of selenium at high pressures and room temperature. Several phase transitions were observed, among which an isostructural phase transition was found at around 120 GPa for the first time. Evolved from the rhombohedral (space group R$\bar{3}$m) structure (Se-V), the new phase (Se-V') exhibited an interesting increase of lattice parameter a at pressures from 120 to 148 GPa, known as negative linear compressibility (NLC). The discovery of NLC behavior observed in this work is mainly attributed to the accuracy and fine steps controlled by the membrane system for in situ XRD data collected with an exposure time of 0.5 s. After 140 GPa, a body-centered cubic (b.c.c.) structure Se-VI (space group Im$\bar{3}$m) was formed, which remains stable up to 210 GPa, the highest pressure achieved in this study. The bulk moduli of phases Se-V, Se-V' and Se-VI were estimated to be 83 ± 2, 321 ± 2 and 266 ± 7 GPa, respectively, according to the P–V curve fit by the third-order Birch–Murnaghan equation of state. The Se-V' phase shows a bulk modulus almost 4 times larger than that of the Se-V phase, which is mainly due to the effect of its NLC. NLC in a higher pressure range is always more significant in terms of fundamental mechanism and new materials discovery, yet it has barely been reported at pressures above 100 GPa. This will hopefully inspire future studies on potential NLC behaviors in other materials at ultra-high pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High‐Pressure Synthesis of Ultra‐Incompressible, Hard and Superconducting Tungsten Nitrides

Abstract Transition metal nitrides, particularly those of 5 d metals, are known for their outstanding properties, often relevant for industrial applications. Among these metal elements, tungsten is especially attractive given its low cost. In this high‐pressure investigation of the W–N system, two novel ultra‐incompressible tungsten nitride superconductors, namely W 2 N 3 and W 3 N 5 , are successfully synthesized at 35 and 56 GPa, respectively, through a direct reaction between N 2 and W in laser‐heated diamond anvil cells. Their crystal structure is determined using synchrotron single‐crystal X‐ray diffraction. While the W 2 N 3 solid's sole constituting nitrogen species are N 3‐ units, W 3 N 5 features both discrete N 3‐ as well as N 2 4‐ pernitride anions. The bulk modulus of W 2 N 3 and W 3 N 5 is experimentally determined to be 380(3) and 406(7) GPa, and their ultra‐incompressible behavior is rationalized by their constituting WN 7 polyhedra and their linkages. Importantly, both W 2 N 3 and W 3 N 5 are recoverable to ambient conditions and stable in air. Density functional theory calculations reveal W 2 N 3 and W 3 N 5 to have a Vickers hardness of 30 and 34 GPa, and superconducting transition temperatures at ambient pressure (50 GPa) of 11.6 K (9.8 K) and 9.4 K (7.2 K), respectively. Additionally, transport measurements performed at 50 GPa on W 2 N 3 corroborate with the calculations.

Chemistry↗
DOE OSTI2024

High pressure raman spectroscopy and X-ray diffraction of K2Ca(CO3)2 bütschliite: multiple pressure-induced phase transitions in a double carbonate

Abstract The crystal structure and bonding environment of K 2 Ca(CO 3 ) 2 bütschliite were probed under isothermal compression via Raman spectroscopy to 95 GPa and single crystal and powder X-ray diffraction to 12 and 68 GPa, respectively. A second order Birch-Murnaghan equation of state fit to the X-ray data yields a bulk modulus, $${K}_{0}=46.9$$ K 0 = 46.9 GPa with an imposed value of $${K}_{0}^{\prime}= 4$$ K 0 ′ = 4 for the ambient pressure phase. Compression of bütschliite is highly anisotropic, with contraction along the c -axis accounting for most of the volume change. Bütschliite undergoes a phase transition to a monoclinic C 2/ m structure at around 6 GPa, mirroring polymorphism within isostructural borates. A fit to the compression data of the monoclinic phase yields $${V}_{0}=322.2$$ V 0 = 322.2 Å 3 $$,$$ , $${K}_{0}=24.8$$ K 0 = 24.8 GPa and $${K}_{0}^{\prime}=4.0$$ K 0 ′ = 4.0 using a third order fit; the ability to access different compression mechanisms gives rise to a more compressible material than the low-pressure phase. In particular, compression of the C 2/ m phase involves interlayer displacement and twisting of the [CO 3 ] units, and an increase in coordination number of the K + ion. Three more phase transitions, at ~ 28, 34, and 37 GPa occur based on the Raman spectra and powder diffraction data: these give rise to new [CO 3 ] bonding environments within the structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations

The present work focuses on predicting temperature-dependent mechanical properties of Ni-based concentrated alloys Ni 18 Cr 10 Co 10 Fe 6 M 4 (abbreviated by X 44 M 4 , with M = Al, V, Mn, Fe, Nb, Mo, and W) using density functional theory (DFT). These predictions are based on shear (plastic) and elastic deformations, utilizing the special quasirandom structure (SQS), the phonon-based quasiharmonic approach (QHA), and the quasistatic approach. The resulting properties include coefficient of thermal expansion via QHA, ideal shear strength (τ IS ), and stable and unstable stacking fault energies (γ SF and γ US ) through pure alias shear deformation, and elastic constants (c ij ), bulk modulus (B 0 ), and shear modules (G 0 ) via elastic deformation. Notably, predicting accurate γ SF is challenging due to uncertainties that can exceed the γ SF values. τ IS and γ US exhibit a strong linear relationship, enabling the accurate prediction of γ US based on the precisely determined τ IS . All mechanical properties of X 44 M 4 decrease with increasing temperature, except for some γ SF cases such as X 44 M 4 with M = V, Mn, Fe, Mo, and W. Among the X 44 M 4 alloys, X 44 Nb 4 exhibits the lowest τ IS , γ US , and G 0 values, and the highest B 0 /G 0 ratio, while X 44 Mn 4 has the lowest B 0 and B 0 /G 0 ratio. We found that volume is a crucial descriptor for understanding and modeling mechanical properties (except B0 and maybe also γ SF ) affected by alloying elements and temperature. Ni-based dilute alloys (e.g., Ni 11 M 1 and Ni 31 M 1 ) and concentrated alloys (e.g., X 44 M 4 ) show similar trends in mechanical properties influenced by alloying elements and temperature, simplifying the analysis and design of Ni-based alloys.

Elastic properties↗
DOE OSTI2024

The intrinsic mechanical properties of hydromagnesite, Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O, a key phase of reactive MgO carbonate cement

To potentially enable CO 2 sequestration, reactive MgO carbonate cement is emerging as an alternative binder to Portland cement. Understanding the mechanical properties of its binding phase is critical for understanding the strength development and performing materials design for reactive MgO cement systems; however, the intrinsic mechanical properties of hydromagnesite (Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O), a key binding phase, remain unexplored. Here the present study utilized synchrotron-based high-pressure X-ray diffraction to determine the unit cell-scale, intrinsic mechanical properties of hydromagnesite for the first time. Up to hydrostatic loading of 7.7 GPa, the bulk modulus of hydromagnesite was determined as 59 GPa or 71 GPa fitted using the second-order or third-order Birch-Murnaghan equation of state, which we contextualize with binding phases in various cement systems. The experiment results are applicable in materials design of low-carbon concrete and valuable for the validation and calibration of atomistic models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reactive flash sintering and characterization of bulk high entropy nitrides

Over the past decade, numerous high-entropy ceramics have been synthesized, often displaying attractive properties. However, the study on facile preparation of bulk high entropy nitrides (HEN) are limited, despite its broad potential applications. This research demonstrates for the first time rapid fabrication (within ∼6 min) of bulk high-entropy nitrides, especially (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N, from binary nitride powder mixtures using a highly efficient reactive flash sintering (RFS) technique. X-ray diffraction (XRD) shows the HENs from RFS are near single-phase solid solutions with a rock salt crystal structure, while in situ synchrotron study carried out during RFS captured in real time the formation of HEN, which was preserved upon cooling, suggesting thermodynamic stability of the HEN phase, even up to extreme pressure (∼35.6 GPa). Microscopic analyses using SEM, STEM, and EDS reveal decent uniformity for HEN with no obvious segregation of elements, even to submicron scale. Some properties of the obtained bulk HENs are consistent with expectations. For example, their hardness and bulk modulus are close to estimates based on rule-of-mixture (ROM) values from the constituent binary nitrides. Meanwhile, some other measured properties seem to show surprises. For example, the fracture toughness for the HENs (e.g., 7.81 ± 1.40 MPa•m 1/2 or higher) turns out to be more than double of the expected ROM estimates. The significantly improved fracture toughness is attributed to the observed nano-layered structure of the HENs, despite the HEN’s cubic crystal structure and high hardness. In addition, the oxidation resistance shows improvement up till ∼800°C, possibly due to Ta doping that suppress oxygen vacancy formation in the oxide shell, while the 5-metal HEN of (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N displays superconductivity (T c of ∼5–7 K from magnetism and resistivity measurements, slightly lower than ROM estimate), despite insulating property of starting AlN. Furthermore, future study combining experimental investigation using larger samples to confirm the observed increase in fracture toughness and oxidation resistance, theoretical modeling at different length scale, and more detailed structural/chemical characterization, especially at the atomic scale, are all needed to fully understand the inter-relationships between composition, processing, structure, and novel properties for these HENs and the development of related new materials for different applications.

Flash sintering↗
DOE OSTI2022

High-pressure deformation of metallic glass nanoparticles

Here, the atomistic structure of metallic glasses is closely related to properties such as strength and ductility. Here, Ni 1-x B x metallic glass nanoparticles of two different sizes are compressed under quasi-hydrostatic high-pressure conditions in order to understand structural changes under stress. The structural changes in the nanoparticles were tracked using in situ high-pressure X-ray diffraction (XRD). The ambient pressure pair distribution functions generated from XRD showed that the smaller sized nanoparticles had a more compact amorphous structure with lower coordination number. XRD showed that the amorphous structure was stable up to the maximum pressures achieved. The bulk modulus of the smaller and larger sized nanoparticles was found to be 208 GPa and 178 GPa, respectively. This size-dependent high-pressure behavior was related to compositional differences between the nanoparticles. These results show that Ni 1-x B x metallic glass nanoparticles are highly stable under pressure, which could enable their use as inclusions in metal or ceramic matrix composites.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigation of γ - ( U , Z r ) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ–(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at. % and 100 at. %. UZr is used as a metallic fuel for Sodium Fast Reactors (SFRs). The study of the mechanical and thermal behavior of these alloys leads to a better data-informed fuel design. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio were calculated from the elastic constants and their dependence on Zr content and temperature was investigated, comparing the results with previous computational work and the available experimental data in the literature. Interfacial properties between UZr (up to 32 at. % which typically exists in nuclear fuel) and liquid sodium are also of interest due to the presence of a sodium bond between the fuel and the cladding in metallic nuclear fuel. The interfacial energy between γ–(U,Zr) and liquid sodium, the surface tension of liquid sodium, and the work of adhesion were computed at different temperatures and Zr concentrations. It was demonstrated that γ–(U,Zr) is completely wetted by liquid sodium at all the investigated temperatures and Zr concentrations. Finally, this work provides the basis for the determination of interfacial resistances in SFRs and their implementation into heat transfer fuel performance simulations, which will be the subject of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Compression behavior of lithium fluoride up to 80 GPa and 2300 K

Here, the high-temperature compression behavior of lithium fluoride (LiF) has been determined to ∼80 GPa and 2300 K by means of high-resolution synchrotron-based x-ray diffraction in a laser-heated diamond-anvil cell. The room-temperature Vinet equation of state (EOS) for LiF yields an isothermal room-temperature, ambient-pressure lattice parameter a 0 = 4.028 (±0.003) Å, volume V 0 = 65.35 (±0.03) Å 3 , bulk modulus K 0 = 67.57 (±0.34) GPa, and its pressure derivative K 0 ’ = 4.64 (±0.03). This expanded experimental dataset is in good agreement with the LiF thermal equation of state by Myint et al. (2019) up to ∼2300 K and 25 GPa. At higher pressures and temperatures our data shows reduced thermal expansion compared to the prediction and may be particularly important for experiments at more extreme conditions.

High-pressure behavior↗
DOE OSTI2022

Thermophysical properties of FLiBe using moment tensor potentials

Fluoride salts are prospective materials for applications in some next-generation nuclear reactors and their thermophysical properties at various conditions are of interest. Experimental measurement of the properties of these salts is often difficult and, in some cases, unfeasible due to challenges from high temperatures, impurity control, and corrosivity. Therefore, accurate theoretical methods are needed for fluoride salt property prediction. In this work, we used moment tensor potentials (MTP) to approximate the potential energy surface of eutectic FLiBe (66.6% LiF – 33.3% BeF2) predicted by the ab initio (DFT-D3) method. Here, we then used the developed potential and molecular dynamics to obtain several thermophysical properties of FLiBe, including radial distribution functions, density, self-diffusion coefficients, thermal expansion, specific heat capacity, bulk modulus, viscosity, and thermal conductivity. Our results show that the MTP potential approximates the potential energy surface accurately and the overall approach yields very good agreement with experimental values. The converged fitting can be obtained with less than 600 configurations generated from DFT calculations, which data can be generated in just 1200 core hours on today's typical processors. The MTP potential is faster than many machine learning potentials and about one order of magnitude slower than widely used empirical molten salt potentials such as Tosi/Fumi.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elastic properties of a Sc–Zr–Nb–Ta–Rh–Pd high-entropy alloy superconductor

Here, we report a comprehensive study on the elastic properties of a hexanary high-entropy alloy superconductor (ScZrNbTa) 0.685 [RhPd] 0.315 at room and cryogenic temperatures, by Resonant Ultrasound Spectroscopy experiments. The derived elastic constants are bulk modulus K=132.7 GPa, Young’s modulus E=121.0 GPa, shear modulus G=44.9 GPa, and Poisson’s ratio v= 0.348 for room temperature. The Young’s and shear moduli are ~ 10% larger than those in NbTi superconductor with similar T c , while the ductility is comparable. Moreover, the mechanical performance is further enhanced at cryogenic temperature. Our work confirms the advantageous mechanical properties of high-entropy alloy superconductors and suggests the application prospects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancing the accuracy and generality of the Debye–Grüneisen Model: Optimizing the volume dependence for accurate predictions across varied compositions

In this work, we have introduced an optimized Debye-Grüneisen model that revolutionizes the determination of the Debye temperature and Grüneisen parameters. Unlike conventional methods, our model requires only the 0 K energy volume data for a material as input, eliminating the need to determine the bulk modulus and its pressure derivative, which often pose challenges due to numerical uncertainties. This unique feature sets our model apart from existing approaches and streamlines the process, enabling accurate predictions of thermal expansion behavior across various materials. To demonstrate its effectiveness, we showcase its excellent agreement with measured coefficients of thermal expansion (CTE) for the nickel-cobalt-chromium-aluminum-yttrium (Ni-Co-Cr-Al-Y) bond-coating system. Additionally, we apply our approach by conducting a high-throughput search for potential bond-coating materials among 90,000 compositions within the aluminum-cobalt-chromium-iron-nickel (Al-Co-Cr-Fe-Ni) system. From this extensive search, four compositions are synthesized, and the measured CTE values agree very well with theoretical predictions, hence validating our approach. In conclusion, the current optimized Debye-Grüneisen model combined with Density Functional Theory (DFT)-based thermodynamic database enables reliable and efficient high-throughput calculations of CTE of of a material without expensive phonon calculations.

Bond coating materials↗
DOE OSTI2025

Intrinsic mechanical properties and seeding effect of tobermorite synthesized in supercritical water

This publication reports for the first time the physiochemical, the intrinsic mechanical properties and the seed effect of anomalous Al-substituted 11 Å tobermorite synthesized via the innovative supercritical hydrothermal flow process at 400 °C and 25 MPa. This approach allows synthesizing highly crystalline tobermorite fibers in only 8 s, with characteristics very close to the natural tobermorite. The anomalous 11 Å tobermorite exhibits aluminosilicate chains with a high polymerisation degree and a less defective structure compared to materials produced via the conventional hydrothermal method. Furthermore, the intrinsic mechanical properties of Al-tobermorite synthesized in supercritical water are investigated for the first time by High-Pressure XRD. This Al-substituted 11 Å tobermorite is characterised by higher incompressibility along the b-axis and bulk modulus K0 in comparison with what is commonly observed for other synthetic tobermorite. The tobermorite acts as nucleation points to trigger the quick formation of the hydration product in Portland cement paste.

Calcium silicate hydrate↗