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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Controlling Nanoscale Thermal Expansion of Monolayer Transition Metal Dichalcogenides by Alloy Engineering

Abstract 2D materials, such as transition metal dichalcogenides (TMDs), graphene, and boron nitride, are seen as promising materials for future high power/high frequency electronics. However, the large difference in the thermal expansion coefficient (TEC) between many of these 2D materials could impose a serious challenge for the design of monolayer‐material‐based nanodevices. To address this challenge, alloy engineering of TMDs is used to tailor their TECs. Here, in situ heating experiments in a scanning transmission electron microscope are combined with electron energy‐loss spectroscopy and first‐principles modeling of monolayer Mo 1− x W x S 2 with different alloying concentrations to determine the TEC. Significant changes in the TEC are seen as a function of chemical composition in Mo 1− x W x S 2 , with the smallest TEC being reported for a configuration with the highest entropy. This study provides key insights into understanding the nanoscale phenomena that control TEC values of 2D materials.

Hu, Xuan↗
DOE OSTI2024

Calculated thermal expansion of γ- and δ-Pu [Poster]

Excluding the spin-orbit coupling (SOC) for the p states, as proposed by Sadigh et al. (Applied Sciences 9, 5020 (2019)) to improve the volume, worsens the agreement with experiment of the relative energies and the thermal expansion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Atomic faulting drives exceptional toughness in low thermal expansion chromium alloys

Endowing functional properties with mechanical responses in traditional metals has been a frontier topic, akin to transforming base metal into gold. Chromium and its alloys, with their functional deficiencies and limited ductility, serve as typical examples. Herein, we report a Cr96Fe4Ge1.3B1 alloy that unifies low thermal expansion (LTE, αl = 1.79 × 10-6 K-1, 200 − 315 K) with exceptional toughness (240.2 J·cm-3). The enhancement in mechanical responses is primarily attributed to layered Cr2B intermetallic precipitates, which ameliorate interfacial cohesion and simultaneously refine the grain structure. The weakened interlayer interactions within the Cr-B layers facilitate the nucleation and movement of numerous tiny stacking faults in precipitates, efficiently alleviating strain energy and resulting in marked work-hardening ability. Additionally, antiferromagnetic fluctuations in the BCC matrix contribute to the unique LTE behavior. This paves the way for the design of high-performance alloys featuring layered-symmetry precipitates.

Yu, Chengyi [University of Science and Technology ↗
DOE OSTI2021

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Uranium (U) is often alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize its high-temperature body-centered cubic phase for use in nuclear reactors. However, in all metallic fuel forms, the α phase of U remains in some fraction. This phase decomposition due to temperature or compositional variance can play an outsized role on fuel performance and microstructural evolution. Relatively little is known about fundamental point defect properties in α -U at non-zero temperatures, from either computational or experimental studies. This work performs the first thorough evaluation of the α phase of U via ab initio molecular dynamics (AIMD). A number of thermophysical properties are calculated as a function of temperature, including equilibrium lattice parameters, thermal expansion, and heat capacity. These results indicate a two-region behavior, with the transition at 400 K. The thermal expansion/contraction in the a / b direction occurs rapidly from 100 up to 400 K, after which a more linear and gradual change in the lattice constant takes place. The volumetric expansion matches experiments quantitatively, but the individual lattice constant expansion only matches experiments qualitatively. Point defect formation energies and induced lattice strains are also determined as a function of temperature, providing insight on defect populations and the fundamentals of irradiation growth in α -U. Interstitials induce significantly more strain than vacancies, and the nature of that strain is highly dependent on the individual lattice directions. The direction of point defect-induced lattice strain is contrary to the irradiation growth behavior of α -U. This work shows that isolated point defects cannot be the primary driving force responsible for the significant irradiation-induced growth of α -U observed experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Ca 2 MnO 4 structural path: Following the negative thermal expansion at the local scale

The oxygen octahedral rotations in Ca 2 MnO 4 , the first member of the CaO(CaMnO 3 )n Ruddlesden-Popper family, is probed through a set of complementary techniques, including temperature-dependent neutron and x-ray diffraction, combined with local probe studies and ab initio calculations. Here we demonstrate the enhancement of the uniaxial negative thermal expansion coefficient from -1.26 ± 0.25 to -21 ± 1.8 ppm/K at the second order I4 1 /acd to I4/mmm structural phase transition, providing direct evidence for the corkscrew atomic mechanism. We establish, also, that the predicted I4/mmm high symmetry is attained around 1050 K. At lower temperatures, within the 10–1000 K temperature range, our first-principles calculations and detailed analysis of the Ca local environment reveals that the reported Aba2 structural phase, coexisting with the I4 1 /acd one, cannot describe correctly this compound. On the other hand, our data allow for the coexistence of the locally identical I4 1 /acd and Acam structural phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Machine Learning-Accelerated First-Principles Molecular Dynamics Explains Anomalous Lattice Thermal Expansion in BaZr 0.78 Y 0.22 O 3-δ

Fuel cells are a vital clean energy technology that converts chemical energy directly into electricity with high efficiency, making them a cornerstone of a sustainable energy future. Herein we investigate the thermal and chemical lattice expansion behavior of hydrated BaZr 0.78 Y 0.22 O 3-δ using machine learning-accelerated ab initio molecular dynamics simulations. Here, our results reproduce the experimentally observed non-monotonic and anomalous temperature dependence of lattice expansion, which we attribute to the competing effects of thermal expansion and dehydration—two mechanisms that influence the lattice expansion in opposite directions. The importance of this work lies in its detailed demonstration of how advanced computational techniques can accurately capture complex environmental effects, providing a valuable framework for modeling similar phenomena in a variety of material systems and applications.

Proton conducting fuel cell↗
DOE OSTI2021

Magnetoelastic coupling, negative thermal expansion, and two-dimensional magnetic excitations in FeAs

We present a temperature-dependent investigation of the local structure and magnetic dynamics of the FeAs binary. The magnetic susceptibility χ (T) result shows an anomalous broad feature up to 550 K, with χ continuing to increase above the Néel antiferromagnetic ordering temperature (T N =70K), peaking at ~250 K, then decreasing gently above. It is remarkable that this peak susceptibility temperature corresponds to the onset of anisotropic negative thermal expansion in both the a and c axes, suggesting that magnetic interactions are affecting the structure even well above the Néel point. A systematic investigation into local bonding correlations, from time-of-flight neutron pair distribution function analyses, shows the octahedral volume around each Fe site growing monotonically while adjacent octahedra tilt toward one another before relaxing away past this peak in the anomalous magnetic susceptibility. We use inelastic-neutron scattering to map spin-wave excitations in FeAs at temperatures above and below the T N . We find magnetic excitations near T N to be very different from the excitations in the ground state at 1.5 K. Spin waves measured at 1.5 K are three dimensional (3D), however, in the vicinity of the magnetic transition, the magnetic fluctuations clearly indicate two-dimensional (2D) character in this intrinsically 3D crystal structure. Unlike the undoped 2D parents of iron-arsenide superconductors, where the magnetic correlations are considerably weaker along the c axis than in the ab plane, inelastic neutron scattering here shows that the spin fluctuations in the 3D FeAs binary are nearly 2D in the bc plane at 90 K. These results demonstrate the importance of short-range correlations in understanding the magnetic properties of transition-metal binaries, and suggest how 2D excitations, even in a 3D structure, can potentially become a breeding ground for unconventional superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Changes to the morphology and coefficient of thermal expansion in HDPE and UHMWPE following irradiation-based crosslinking

This work describes recent findings of the Los Alamos National Laboratory concerning the alterations to polyethylene’s (PE’s) mechanical and chemical properties after crosslinking via gamma irradiation. Three materials were examined as part of this study, including one HDPE and two UHMWPE specimens. Changes to degree of crystallinity (X C ) were qualitatively determined via measurements of density, and results suggest that X C is not necessarily correlated to crosslink density, depending on polymer manufacturing process and treatment following irradiation. TMA data suggests an anisotropic response in linear thermal expansion, and that the response may be more correlated to X C than crosslink density. Finally, FTIR analysis has led to the conclusion that oxidation occurs as a result of irradiation in open air, the degree of oxidation is proportional to the maximum radiation dose received, and that oxidation is largely a surface effect, penetrating no deeper than 1.5 mm. Due to time constraints, a full dataset could not be generated for changes in creep and thermal properties as a result of irradiation, and TMA analysis is only complete for one material tested in this study. These measurements are ongoing and will provide more context to the hypotheses drawn in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Defect filtering for thermal expansion induced dislocations in III–V lasers on silicon

Epitaxially integrated III–V semiconductor lasers for silicon photonics have the potential to dramatically transform information networks, but currently, dislocations limit performance and reliability even in defect-tolerant InAs quantum dot (QD)-based lasers. Despite being below the critical thickness, QD layers in these devices contain previously unexplained misfit dislocations, which facilitate non-radiative recombination. We demonstrate here that these misfit dislocations form during post-growth cooldown due to the combined effects of (1) thermal-expansion mismatch between the III–V layers and silicon and (2) mechanical hardening in the active region. By incorporating an additional sub-critical thickness, indium-alloyed “misfit dislocation trapping layer,” we leverage these mechanical hardening effects to our advantage, displacing 95% of misfit dislocations from the QD layer in model structures. Unlike conventional dislocation mitigation strategies, the trapping layer reduces neither the number of threading dislocations nor the number of misfit dislocations. It simply shifts the position of misfit dislocations away from the QD layer, reducing the defects' impact on luminescence. In full lasers, adding a misfit dislocation trapping layer both above and below the QD active region displaces misfit dislocations and substantially improves performance: we measure a twofold reduction in lasing threshold currents and a greater than threefold increase in output power. Overall, our results suggest that devices employing both traditional threading dislocation reduction techniques and optimized misfit dislocation trapping layers may finally lead to fully integrated, commercially viable silicon-based photonic integrated circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Thermal Expansion Coefficient, Viscosity and Melting Range in Simulation of PCM Embedded Heat Exchangers With and Without Fins

Phase change material heat exchangers (PCMHX) have an important role in integrating renewable energy systems. PCMHX can offer high storage density at various temperatures of interest and can be used for grid load shifting purposes. Numerical models enable engineers to estimate PCMHX performance for different design parameters and operating conditions. Modeling phase change phenomena is challenging due to the complex time-dependent nature of the process. The accuracy of models is highly sensitive to PCM thermo-physical properties. Thermal expansion coefficient (β), viscosity (μ) and melting temperature range (MR) of a PCM are important properties, especially when natural convection is not negligible. In PCMHX modeling, using less than accurate values for these properties can have significant impact on the simulation outcomes. These properties and discussions thereof are not readily available in the literature. This paper presents a brief review of the literature and a numerical study investigating the model sensitivity to the above-mentioned properties for PCMHX with and without fins. CFD is used to evaluate the charging (melting) phenomena. The study quantifies the impact of uncertainty in these properties on the melting rate and temperature profile. Constant wall temperature was considered as heat source with no heat loss to ambient. Here, the results show that β and μ has significant effect on the melting rate and evolution of the melting front. For a non-finned domain when comparing results for different published values of β and μ, the deviation in melting time can be up to 12.9% and 57.6% respectively. For high wall temperatures, change in melting range did not impact melting time. But when the wall temperature is reduced, up to 9.8% deviation in melting time is observed.

CFD↗
DOE OSTI2022

Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and ab initio calculations

Inelastic neutron scattering measurements were performed with a time-of-flight chopper spectrometer to observe phonons in all parts of the Brillouin zone of a single crystal of cuprite Cu 2 O. We reduced the experimental data to phonon dispersions in the high-symmetry directions, and changes between 10 and 300 K are reported. In this paper, we show ab initio quasiharmonic (QH) and anharmonic (AH) calculations of phonon dispersions. We performed all AH calculations with a temperature-dependent effective potential method. Both QH and AH calculations account for the small negative thermal expansion of cuprite at low temperatures. However, the measured temperature-dependent phonon behavior was predicted more accurately with the AH calculations than the QH ones. Nevertheless, at 300 K, the cubic AH used in this paper did not entirely account for the experimental phonon dispersions in cuprite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Crystal structure and thermal expansion of Ta 2 ⁢O 5 from neutron diffraction

Tantalum pentoxide (Ta 2 ⁢O 5 ) is a component of technologies ranging from photographic lenses to medical implants. Despite more than six decades of interest, however, there is no consensus on the crystal structure of Ta 2 ⁢O 5 . Here, we report the results of neutron diffraction experiments on Ta 2⁢ O 5 powders at temperatures up to 1000⁢°⁢C. Because neutron diffraction is sensitive to the positions of O atoms in the presence of heavy elements, our results provide strong evidence that the orthorhombic L SR structure can account for experimental observations better than any other proposal in the literature. Here, we also determine the anisotropic crystallographic thermal expansion parameters of Ta 2 ⁢O 5 , which are important for modeling the performance of Ta 2⁢ O 5 -bearing technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Control of deviatoric stress in the diamond anvil cell through thermal expansion mismatch stress in thin films

Elastic and plastic properties of materials and phase transitions at extreme conditions vary with both hydrostatic pressure and deviatoric stress. To generate and measure controlled deviatoric stress at pressures beyond those accessible with large volume differential and rotational presses and optical access for spectroscopy, experiments tested the combination of diamond anvil cell and thin film technology. Thin films of polycrystalline Cr-doped Al 2 O 3 ruby were prepared using pulsed laser deposition on single-crystal substrates of either Al 2 O 3 sapphire or yttria-stabilized cubic zirconia for contrasting initial film stress, and loaded in diamond anvil cells for confining stress. The piezospectroscopic response of the ruby films demonstrates consistently higher deviatoric stress in the film on zirconia relative to the film on the control sapphire, and an increase in deviatoric stress with applied load. Complementary synchrotron X-ray diffraction of the zirconia substrate confirmed that no pressure-induced phase transitions impacted the stress state of the ruby film, but differences in compressibility of film and substrate result in changes in film stress analogous to thermal expansion mismatch. Furthermore, this technique may be applied to evaluate elastic and plastic response of thin films of a variety of materials under extreme stress.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coefficient of Thermal Expansion during Ratchet Growth of TATB Compactions

Triamino trinitrobenzene (TATB) is an insensitive high explosive, meaning that it is quite immune from accidental detonation and only performs in appropriately engineered configurations. While this is advantageous for applications, the TATB crystal is graphitic and possesses significant thermal and mechanical anisotropy. Compactions of TATB crystals, with or without binder, have been shown to have oriented TATB crystals that relate to the pressing geometry and process, and this TATB texture necessarily imparts microscale and macroscale anisotropy to the compaction. By a mechanism not fully understood, thermal cycling results in irreversible volume expansion (also called ratchet growth) of the compaction likely by creating stress points on the microscale. Changes in density caused by thermal cycling can certainly effect the explosive performance. Our past characterization of the ratchet growth phenomenon has focused on the magnitude of the irreversible strain as measured before and after a thermal cycle. Finally, in the work presented here, we analyze the evolving thermal expansion behavior during the ascending and descending temperature ramps, providing further insight into the material changes taking place during the ratchet growth phenomenon.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Coefficient of Thermal Expansion Evolution during Ratchet Growth of PBX 9502 and Neat TATB

The Plastic-Bonded Explosive (PBX) 9502 is comprised of the insensitive high explosive TATB (triamino trinitrobenzine) crystals coated in FK-800 polymer binder and isostatically pressed. The TATB crystals have a graphitic, plate-like morphology and possess significant thermal and mechanical anisotropy. Compactions of neat TATB or TATB-based composites (like PBX 9502) have been shown to have TATB crystals that are oriented during the pressing process giving rise to TATB texture and resulting in micro- and macro-scale anisotropy of the compaction. Thermal cycling of the compactions results in irreversible volume expansion (or ratchet growth) likely by creating stress points on the microscale. However, the actual mechanism behind this expansion is not fully understood. Previous characterization of the ratchet growth phenomenon has focused on the magnitude of the irreversible strain as measured before and after a thermal cycle. In the work presented here, we analyze the evolving thermal expansion behavior during the ascending and descending temperature ramps and compare differences observed due to the presence/absence of binder in the compaction.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗