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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The Young's modulus of high-aspect-ratio carbon/carbon nanotube composite microcantilevers by experimental and modeling validation

This paper reports the Young's modulus of a carbon nanotube (CNT)-reinforced carbon/CNT (C/CNT) composite microcantilevers measured by laser Doppler vibrometer and validated by finite element method. Also, the microfabrication process of the high-aspect-ratio C/CNT microcantilever arrays based on silicon micromolding and pyrolysis is presented in detail. With the in-plane natural resonant frequencies of the microcantilevers measured by a laser Doppler vibrometer, a single degree of freedom (SDoF) model based on Euler-Bernoulli (E-B) beam theory is used to calculate the Young's modulus of this composite. To figure out whether this SDoF model can be applied to these composite microcantilevers, the finite element (FE) simulation of these microcantilevers was performed. The Young's modulus of C/CNT composite microcantilevers fabricated by the pyrolysis process at 600 °C is 9391 MPa, and a good agreement between the results from experiments and FE simulation is obtained.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Measurement of Young’s modulus and damping of fibers at cryogenic temperatures

High-yield inertial confinement fusion targets are at cryogenic temperatures and must remain stable to within 10 um during the implosion. Young’s modulus and damping properties of fibers used to mount cryogenic targets are needed to design stable targets, but these property values do not exist in literature. A novel experimental method that tracks how target vibrations respond to an impulse is used to quantitatively measure these properties from 295 to 20 K. Young’s modulus and the critical damping ratio are measured for Nicalon^TM ceramic grade [silicon carbide (SiC)], Zylon HM {poly[p-phenlyne- 2,6-benzobisoxazole] (PBO)}, M5 {dimidazo-pyridinylene [dihydroxy] phenylene (PIPD)}, and polyimide fibers. This method allows one to accurately measure the properties of interest for fiber diameters as small as 12 um at ~ 20 K. Significant changes are seen in Young’s modulus for the three polymeric fibers with respect to temperature; while Young’s modulus is relatively invariant to temperature for the ceramic fiber.

Cryogenic temperature↗
DOE OSTI2017

Internal friction, Young’s modulus, and electrical resistivity of submicrocrystalline titanium

The variation of the internal friction, Young’s modulus, and electrical resistivity of two grades of polycrystalline titanium (VT1-0 and Grade 4) in the area of low temperatures (100–300 K) as depending on the initial structure and subsequent severe plastic deformation converting the material into the submicrocrystalline structural state in relation to the grain size is studied. The maximum of the internal friction is detected in submicrocrystalline titanium, which is interpreted as a Bordoni peak. All the studied characteristics are sensitive indicators for a nonequilibrium state of the grain boundaries after the deformation. The effect of the initial structure of the metal on its properties after the severe deformation is revealed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Preliminary investigation on young’s modulus measurement of cantilever beam by integrating nanoindenter with optical system

Nanoindenter has been used to directly indent on the cantilever beam to measure Young’s modulus such that the substrate effects can be avoided. However, the deflections of cantilever beam are indirectly extracted from the displacement of nanoindenter and therefore their measurement results are easily influenced by local behaviors around the indentation. In this paper, to the authors’ best knowledge, this is the first time that the nanoindenter is integrated with an optical system to measure Young’s modulus of cantilever beam. The deflection of cantilever beam is directly measured from a specially designed optical system. The influences of substrate effects and local behaviors around indentation are simultaneously avoided from the proposed methodology.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Measurement of the temperature dependence of Young's modulus of cartilage by phase-sensitive optical coherence elastography

The development of an effective system to monitor the changes in the elastic properties of cartilage tissue with increasing temperature in laser reconstruction is an urgent practical task. In this paper, the use of phase-sensitive optical coherence elastography for detection of elastic waves in the sample has allowed Young's modulus of cartilage tissue to be measured directly during heating. Young's modulus was calculated from the group velocity of propagation of elastic waves excited by means of a system supplying focused air pulses. The measurement results are in agreement with the results of measurements of the modulus of elasticity under mechanical compression. The technique developed allows for noninvasive measurements; its development is promising for the use in vivo. (laser biophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

In-situ scanning electron microscopy and atomic force microscopy Young's modulus determination of indium oxide microrods for micromechanical resonator applications

Electric field induced mechanical resonances of In{sub 2}O{sub 3} microrods are studied by in-situ measurements in the chamber of a scanning electron microscope. Young's moduli of rods with different cross-sectional shapes are calculated from the resonance frequency, and a range of values between 131 and 152 GPa are obtained. A quality factor of 1180–3780 is measured from the amplitude-frequency curves, revealing the suitability of In{sub 2}O{sub 3} microrods as micromechanical resonators. The Young's modulus, E, of one of the rods is also measured from the elastic response in the force-displacement curve recorded in an atomic force microscope. E values obtained by in-situ scanning electron microscopy and by atomic force microscopy are found to differ in about 8%. The results provide data on Young's modulus of In{sub 2}O{sub 3} and confirm the suitability of in-situ scanning electron microscopy mechanical resonance measurements to investigate the elastic behavior of semiconductor microrods.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

The phase stability, electronic and mechanical properties of Ce–Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce–Pb intermetallics were verified. Among them, CePb{sub 2} has been confirmed as HfGa{sub 2}-type structure. For Ce{sub 5}Pb{sub 3}, the high pressure phase transformation from D8{sub m} to D8{sub 8} with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8{sub m} to D8{sub 8} with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement with experimental values. The electronic density of states, charge density and electron localization function of Ce{sub 3}Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce–Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce{sub 3}Pb has the largest Debye temperature of 192.6 K, which means the Ce{sub 3}Pb has a highest melting point and high thermal conductivity than other compounds. - Graphical abstract: The convex hull plots of the enthalpies of formation for Ce–Pb binary systems calculated at 0 K. - Highlights: • The five stable and four metastable phases in the Ce–Pb binary system were predicted. • The crystal structure of CePb{sub 2} has been confirmed as HfGa{sub 2}-type.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW

Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2018

First-principles study of structural, elastic, electronic, vibrational and thermodynamic properties of uranium aluminides

The structural, elastic, electronic, vibrational and thermodynamic properties of uranium aluminides UAl x (x = 2, 3, 4) were studied by density functional theory calculations. The single crystal elastic constants of UAl x were predicted using the stress-strain method, which were further used to calculate the polycrystalline aggregate properties of UAl x , including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, etc. The calculated electronic density of states confirm that UAl x compounds are metallic phases with majority states at the Fermi level contributed by U 5 f electrons. The phonon dispersion relations and density of states show that the low frequency acoustic phonon modes of UAl x are dominated by the lattice vibration of uranium atoms while high frequency optical phonon modes are from the vibration of aluminum atoms. Using quasiharmonic approximation, thermodynamic properties of UAl x , including Gibbs free energy, entropy, heat capacity, and linear thermal expansion coefficient, were predicted by including both lattice vibrational and thermal electronic contributions. The thermal electronic energy was found to be crucial for the description of the temperature dependence of the thermodynamic properties. In conclusion, the derived Gibbs energy functions of UAl x are expected to be useful to the thermodynamic modeling of the ternary U-Mo-Al system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine learning elastic constants of multi-component alloys

The present manuscript explores application of machine learning methods for determining elastic constants and other derived mechanical properties of multi-component alloys. Here, a number of machine learning models, including linear regression, neural network and random forest based models, are trained and tested on a dataset of binary alloys generated using density functional theory (DFT) calculations and spanning over a large number of elemental species in the periodic table. Starting with a wide range of simple and easily accessible compositionally-averaged elemental features, a correlation-based feature selection strategy was used to systematically down-select a set of most relevant features towards the prediction of the elasticity tensor components. The true predictive performance and the associated uncertainties of the models were established by testing on unseen data and bootstrapping, respectively. A single and pair-wise feature partial dependence analysis was performed to visualize the average property trends in the multi-dimensional feature space in order to further understand the achieved predictive performance. The utility of the trained model is further demonstrated by obtaining sufficiently accurate yet highly efficient approximations for bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio for alloys beyond the binary space (i.e., two-component alloys) on which the model was originally trained. More importantly, we test and validate the predictive performance of the developed model directly against the experimentally measured elastic constants of technologically relevant multi-component alloys (such as, Ni- and Ti-based alloys). Finally, utility of such a data-enabled route is demonstrated by predicting the possible range of various elastic properties for vast composition space available within the five component Ni-Cr-Fe-Mo-W alloy system in a high-throughput manner.

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 OSTI2015

Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures

The electronic, elastic and dynamic properties of LiMgN under pressures have been studied using the plane wave pseudopotential method based on density functional theory within the local density approximation (LDA). The calculated lattice constants, bulk modulus and band gap values of the α phase LiMgN at normal conditions are in good agreement with the available experimental and theoretical results. Our GW corrected band gap values 3.190 eV (Γ–Γ) and 3.033 eV (Γ–X) are closer to the experimental data 3.20 eV. The variations of the band gap values, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, microhardness, Debye temperature and melting temperature with pressure for the α phase LiMgN are presented. The calculated phonon dispersion curves and the thermal properties entropy S and heat capacity C{sub V} have also been obtained. - Graphical abstract: The band gaps under pressures using LDA and GW method. - Highlights: • GW corrected band gap values at normal and high pressures are presented. • Mechanical stability, elastic anisotropy of LiMgN under pressures is analyzed. • Microhardness and melting temperatures of LiMgN under pressures is obtained. • Debye temperatures and dynamical stability under pressures are investigated. • Phonon dispersion curve, thermodynamic property under pressures is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of pressure on elastic, mechanical and electronic properties of WSe{sub 2}: A first-principles study

Highlights: • B, E and v increase as pressure increases, except for a sudden decrease at 40 GPa. • WSe{sub 2} under pressure has larger shear modulus and higher hardness than WSe{sub 2} at 0 GPa. • WSe{sub 2} has an isostructural semiconductor-semimetal phase transition at 40 GPa. • The covalent bonding between Se and W atoms in the slabs is enhanced under pressure. • The distance of the stacked Se–W–Se slabs is decreased with the increasing pressure. - Abstract: Effect of pressure on elastic, mechanical and electronic properties of WSe{sub 2} has been investigated using the first-principles calculations. The calculated lattice parameters, band structure and elastic constants of WSe{sub 2} at 0 GPa are in good agreement with the available experimental and calculational values. With the increasing pressure, the lattice parameters and volume of WSe{sub 2} decrease whereas the total enthalpy increases. The bulk modulus, Young's modulus and Poisson's ratio of WSe{sub 2} increase with the increasing pressure, except for a sharp decrease at the pressure of 40 GPa. WSe{sub 2} under pressure has larger shear modulus and higher hardness than WSe{sub 2} at 0 GPa. With the increase of pressure, the covalent bonding between Se and W atoms in the slabs is enhanced whereas the distance of the stacked slabs is decreased. Additionally, an isostructural semiconductor-semimetal phase transition of WSe{sub 2} is found to take place at 40 GPa, which is consistent with the experimental observations.

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 OSTI2015

Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B{sub 4}C{sub 4}

The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B{sub 4}C{sub 4} (t-B{sub 4}C{sub 4}) are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B{sub 4}C{sub 4} under various pressures are systematically explored, the obtained results indicate that t-B{sub 4}C{sub 4} is a stiffer material. The elastic anisotropies of t-B{sub 4}C{sub 4} are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B{sub 4}C{sub 4}, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ab-initio study of electronic structure and elastic properties of ZrC

The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M{sub 2}C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

Ab initio calculations were used to study the properties of a series of hexagonal (Fe{sub 2}N-like) subcarbides M{sub 2}C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young’s modulus, compressibility, Pugh’s indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E{sub form} are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗