Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

NASA Astrophysics Data System (ADS)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

Estimation of Dry Fracture Weakness, Porosity, and Fluid Modulus Using Observable Seismic Reflection Data in a Gas-Bearing Reservoir

NASA Astrophysics Data System (ADS)

Chen, Huaizhen; Zhang, Guangzhi

2017-05-01

Fracture detection and fluid identification are important tasks for a fractured reservoir characterization. Our goal is to demonstrate a direct approach to utilize azimuthal seismic data to estimate fluid bulk modulus, porosity, and dry fracture weaknesses, which decreases the uncertainty of fluid identification. Combining Gassmann's (Vier. der Natur. Gesellschaft Zürich 96:1-23, 1951) equations and linear-slip model, we first establish new simplified expressions of stiffness parameters for a gas-bearing saturated fractured rock with low porosity and small fracture density, and then we derive a novel PP-wave reflection coefficient in terms of dry background rock properties (P-wave and S-wave moduli, and density), fracture (dry fracture weaknesses), porosity, and fluid (fluid bulk modulus). A Bayesian Markov chain Monte Carlo nonlinear inversion method is proposed to estimate fluid bulk modulus, porosity, and fracture weaknesses directly from azimuthal seismic data. The inversion method yields reasonable estimates in the case of synthetic data containing a moderate noise and stable results on real data.

Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

Hardrock Elastic Physical Properties: Birch's Seismic Parameter Revisited

NASA Astrophysics Data System (ADS)

Wu, M.; Milkereit, B.

2014-12-01

Identifying rock composition and properties is imperative in a variety of fields including geotechnical engineering, mining, and petroleum exploration, in order to accurately make any petrophysical calculations. Density is, in particular, an important parameter that allows us to differentiate between lithologies and estimate or calculate other petrophysical properties. It is well established that compressional and shear wave velocities of common crystalline rocks increase with increasing densities (i.e. the Birch and Nafe-Drake relationships). Conventional empirical relations do not take into account S-wave velocity. Physical properties of Fe-oxides and massive sulfides, however, differ significantly from the empirical velocity-density relationships. Currently, acquiring in-situ density data is challenging and problematic, and therefore, developing an approximation for density based on seismic wave velocity and elastic moduli would be beneficial. With the goal of finding other possible or better relationships between density and the elastic moduli, a database of density, P-wave velocity, S-wave velocity, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio was compiled based on a multitude of lab samples. The database is comprised of isotropic, non-porous metamorphic rock. Multi-parameter cross plots of the various elastic parameters have been analyzed in order to find a suitable parameter combination that reduces high density outliers. As expected, the P-wave velocity to S-wave velocity ratios show no correlation with density. However, Birch's seismic parameter, along with the bulk modulus, shows promise in providing a link between observed compressional and shear wave velocities and rock densities, including massive sulfides and Fe-oxides.

Bulk modulus and its pressure derivative of YBa2Cu3O7-x

NASA Astrophysics Data System (ADS)

Cankurtaran, M.; Saunders, G. A.; Willis, J. R.; Al-Kheffaji, A.; Almond, D. P.

1989-02-01

Pressure dependences of the ultrasonic wave velocities in polycrystalline YBa2Cu3O7-x are reported. Porosity effects are taken into account using wave-scattering theory in a porous medium. The bulk modulus B0 at atmospheric pressure for the nonporous matrix is 65 GPa, much smaller than B(P) obtained at high pressures from lattice-parameter measurements. This discrepancy accrues from the large value of (∂B/∂P). The comparatively small B0 and large (∂B/∂P) are due to vacant anion sites in this defect perovskite.

3D Modeling Effect of Spherical Inclusions on the Magnetostriction of Bulk Superconductors

NASA Astrophysics Data System (ADS)

Zhao, Yufeng; Pan, Baocai

2018-02-01

In this paper, the dependence of the effective magnetostriction of bulk superconductors on the elastic parameters including the volume fraction and elastic modulus ratio is studied by a three-dimensional model consisting of a spherical inclusion-superconducting matrix system. The effect of the elastic modulus and volume fraction on the magnetostriction is also obtained through the magnetostriction loop. The results indicate that the elastic modulus and volume fraction have obvious effects on the effective magnetostriction of the superconducting composite, which gives an explanation about the differences between the experimental and the theoretical results. Furthermore, it is worth pointing out that the linear field dependence of magnetostriction is unique to the Bean model by comparing the curve shapes of the magnetostriction loop with and without inclusion.

FAST TRACK COMMUNICATION: Variation of equation of state parameters in the Mg2(Si1 - xSnx) alloys

NASA Astrophysics Data System (ADS)

Pulikkotil, J. J.; Alshareef, H. N.; Schwingenschlögl, U.

2010-09-01

Thermoelectric performance peaks up for intermediate Mg2(Si1 - xSnx) alloys, but not for isomorphic and isoelectronic Mg2(Si1 - xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1 - xSnx) but not in the Mg2(Si1 - xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1 - xSnx) is distinguished by a strong renormalization of the anion-anion hybridization.

Relaxation of the bulk modulus in partially molten dunite?

NASA Astrophysics Data System (ADS)

Cline, C. J.; Jackson, I.

2016-11-01

To address the possibility of melt-related bulk modulus relaxation, a forced oscillation experiment was conducted at seismic frequencies on a partially molten synthetic dunite specimen (melt fraction = 0.026) utilizing the enhanced capacity of the Australian National University attenuation apparatus to operate in both torsional and flexural oscillation modes. Shear modulus and dissipation data are consistent with those for melt-bearing olivine specimens previously tested in torsion, with a pronounced dissipation peak superimposed on high-temperature background. Flexural data exhibit a monotonic decrease in complex Young's modulus with increasing temperature under transsolidus temperatures. The observed variation of Young's modulus is well described by the relationship 1/E 1/3G, without requiring relaxation of the bulk modulus. At high homologous temperatures, when shear modulus is low, extensional and flexural oscillation measurements have little resolution of bulk modulus, and thus, only pressure oscillation measurements can definitively constrain bulk properties at these conditions.

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations.

PubMed

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-08-08

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca -XN (X = C, Si, Ge) are investigated in this work using the Perdew-Burke-Ernzerhof (PBE) functional, Perdew-Burke-Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA-PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca -CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca -XN (X = C, Si, Ge) show that Pbca -SiN and Pbca -GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca -XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson's ratio, bulk modulus, shear modulus, Young's modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca -CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young's modulus than the (100) plane.

Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations

PubMed Central

Ma, Zhenyang; Liu, Xuhong; Yu, Xinhai; Shi, Chunlei; Wang, Dayun

2017-01-01

The structural, mechanical, elastic anisotropic, and electronic properties of Pbca-XN (X = C, Si, Ge) are investigated in this work using the Perdew–Burke–Ernzerhof (PBE) functional, Perdew–Burke–Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA–PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca-CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca-XN (X = C, Si, Ge) show that Pbca-SiN and Pbca-GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca-XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson’s ratio, bulk modulus, shear modulus, Young’s modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca-CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young’s modulus than the (100) plane. PMID:28786960

Thermal equation of state of TiC: A synchrotron x-ray diffraction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu Xiaohui; National Lab for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080; Department of Physics, University of Science and Technology of China, Hefei 230026

2010-06-15

The pressure-volume-temperature measurements were carried out for titanium carbide (TiC) at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch-Murnaghan equation of state and a thermal pressure approach. With the pressure derivative of the bulk modulus, K{sub 0}{sup '}, fixed at 4.0, we obtain: the ambient bulk modulus K{sub 0}=268(6) GPa, which is comparable to previously reported value; temperature derivative of bulk modulus at constant pressure ({partial_derivative}K{sub T}/{partial_derivative}T){sub P}=-0.026(9) GPa K{sup -1}, volumetric thermal expansivity {alpha}{sub T}(K{sup -1})=a+bT with a=1.62(12)x10{sup -5} K{supmore » -1} and b=1.07(17)x10{sup -8} K{sup -2}, pressure derivative of thermal expansion ({partial_derivative}{alpha}/{partial_derivative}P){sub T}=(-3.62{+-}1.14)x10{sup -7} GPa{sup -1} K{sup -1}, and temperature derivative of bulk modulus at constant volume ({partial_derivative}K{sub T}/{partial_derivative}T){sub V}=-0.015(8) GPa K{sup -1}. These results provide fundamental thermophysical properties for TiC for the first time and are important to theoretical and computational modeling of transition metal carbides.« less

Thermal equation-of-state of TiC: a synchrotron x-ray diffraction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Xiaohui; Lin, Zhijun; Zhang, Jianzhong

2009-01-01

The pressure (P)-volume (V)-temperature (T) measurements were carried out for titanium carbide at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch-Murnaghan equation of state and a thermal-pressure approach. With the pressure derivative of the bulk modulus, K'{sub 0}, fixed at 4.0, we obtain: the ambient bulk modulus K{sub 0} = 268(6) GPa, temperature derivative of bulk modulus at constant pressure ({partial_derivative}K{sub T}/{partial_derivative}T){sub p} = -0.026(9) GPa K{sup -1}, volumetric thermal expansivity a{sub T}(K{sup -1}) = a + bT with a =more » 1.62(12) x 10{sup -5} K{sup -1} and b = 1.07(17) x 10{sup -8} K{sup -2}, pressure derivative of thermal expansion ({partial_derivative}a/{partial_derivative}P){sub T} = (-3.62 {+-} 1.14) x 10{sup -7} GPa{sup -1} K{sup -1}, and temperature derivative of bulk modulus at constant volume ({partial_derivative}K{sub T}/{partial_derivative}T){sub v} = -0.015 (8) GPa K{sup -1}. These results provide fundamental thermo physical properties for TiC and are important to theoretical and computational modeling of transition metal carbides.« less

Optics-based compressibility parameter for pharmaceutical tablets obtained with the aid of the terahertz refractive index.

PubMed

Chakraborty, Mousumi; Ridgway, Cathy; Bawuah, Prince; Markl, Daniel; Gane, Patrick A C; Ketolainen, Jarkko; Zeitler, J Axel; Peiponen, Kai-Erik

2017-06-15

The objective of this study is to propose a novel optical compressibility parameter for porous pharmaceutical tablets. This parameter is defined with the aid of the effective refractive index of a tablet that is obtained from non-destructive and contactless terahertz (THz) time-delay transmission measurement. The optical compressibility parameter of two training sets of pharmaceutical tablets with a priori known porosity and mass fraction of a drug was investigated. Both pharmaceutical sets were compressed with one of the most commonly used excipients, namely microcrystalline cellulose (MCC) and drug Indomethacin. The optical compressibility clearly correlates with the skeletal bulk modulus determined by mercury porosimetry and the recently proposed terahertz lumped structural parameter calculated from terahertz measurements. This lumped structural parameter can be used to analyse the pattern of arrangement of excipient and drug particles in porous pharmaceutical tablets. Therefore, we propose that the optical compressibility can serve as a quality parameter of a pharmaceutical tablet corresponding with the skeletal bulk modulus of the porous tablet, which is related to structural arrangement of the powder particles in the tablet. Copyright © 2017 Elsevier B.V. All rights reserved.

Bulk Properties of Ni3Al(gamma') With Cu and Au Additions

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John

1995-01-01

The BFS method for alloys is applied to the study of 200 alloys obtained from adding Cu and Au impurities to a Ni3Al matrix. We analyze the trends in the bulk properties of these alloys (heat of formation, lattice parameter, and bulk modulus) and detect specific alloy compositions for which these quantities have particular values. A detailed analysis of the atomic interactions that lead to the preferred ordering patterns is presented.

Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research.

PubMed

Piechota, Jacek; Prywer, Jolanta; Torzewska, Agnieszka

2012-01-01

In the present work, we carried out density functional calculations of struvite--the main component of the so-called infectious urinary stones--to study its structural and elastic properties. Using a local density approximation and a generalised gradient approximation, we calculated the equilibrium structural parameters and elastic constants C(ijkl). At present, there is no experimental data for these elastic constants C (ijkl) for comparison. Besides the elastic constants, we also present the calculated macroscopic mechanical parameters, namely the bulk modulus (K), the shear modulus (G) and Young's modulus (E). The values of these moduli are found to be in good agreement with available experimental data. Our results imply that the mechanical stability of struvite is limited by the shear modulus, G. The study also explores the energy-band structure to understand the obtained values of the elastic constants.

Stress Wave Interactions with Tunnels Buried in Well-Characterized Jointed Media.

DTIC Science & Technology

1980-06-01

27 14 Particle Velocity and Principal Stress Fields at 62 jisec for the Elastic- Plastic Media Model (Case 1, 0.8 kbar...is used; the basic formulation is similar to the HEMP code (Ref. 3) . Tn numerical solutions and material properties are luscriben in Section 3. 3...media is 16A rock simulant. The elastic- plastic properties are modeled with the following parameters: Bulk Modulus K = .131 Mbar Shear Modulus G

Thermal Equation of State of TiC: A Synchrotron X-ray Diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, X.; Lin, Z; Zhang, J

2010-01-01

The pressure-volume-temperature measurements were carried out for titanium carbide (TiC) at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch-Murnaghan equation of state and a thermal pressure approach. With the pressure derivative of the bulk modulus, K{prime}{sub 0}, fixed at 4.0, we obtain: the ambient bulk modulus K{sub 0} = 268(6) GPa, which is comparable to previously reported value; temperature derivative of bulk modulus at constant pressure ({partial_derivative}K{sub T}/{partial_derivative}T){sub P} = -0.026(9) GPa K{sup -1}, volumetric thermal expansivity {alpha}{sub T}(K{sup -1}) =more » a+b T with a = 1.62(12) x 10{sup -5} K{sup -1} and b = 1.07(17) x 10{sup -8}K{sup -2}, pressure derivative of thermal expansion ({partial_derivative}{sub {alpha}}/{partial_derivative}{sub P}){sub T} = (-3.62 {+-} 1.14) x 10{sup -7} GPa{sup -1} K{sup -1}, and temperature derivative of bulk modulus at constant volume ({partial_derivative}K{sub T}/{partial_derivative}T){sub V} = -0.015(8) GPa K{sup -1}. These results provide fundamental thermophysical properties for TiC for the first time and are important to theoretical and computational modeling of transition metal carbides.« less

Studying Petrophysical and Geomechanical Properties of Utica Point-Pleasant Shale and its Variations Across the Northern Appalachian Basin

NASA Astrophysics Data System (ADS)

Raziperchikolaee, S.; Kelley, M. E.; Burchwell, A.

2017-12-01

Understanding petrophysical and geomechanical parameters of shale formations and their variations across the basin are necessary to optimize the design of a hydraulic fracturing program aimed at enhancing long term oil/gas production from unconventional wells. Dipole sonic logging data (compressional-wave and shear-wave slowness) from multiple wells across the study area, coupled with formation bulk density log data, were used to calculate dynamic elastic parameters, including shear modulus, bulk modulus, Poisson's ratio, and Young's modulus for the shale formations. The individual-well data were aggregated into a single histogram for each parameter to gain an understanding of the variation in the properties (including brittleness) of the Utica Point-Pleasant formations across the entire study area. A crossplot of the compressional velocity and bulk density and a crossplot between the compressional velocity, the shear velocity, and depth of the measurement were used for a high level petrophysical characterization of the Utica Point-Pleasant. Detailed interpretation of drilling induced fractures recorded in image logs, and an analysis of shear wave anisotropy using multi-receiver sonic logs were also performed. Orientation of drilling induced fractures was measured to determine the maximum horizontal stress azimuth. Also, an analysis of shear wave anisotropy to predict stress anisotropy around the wellbore was performed to determine the direction of maximum horizontal stress. Our study shows how the detailed interpretation of borehole breakouts, drilling induced fractures, and sonic wave data can be used to reduce uncertainty and produce a better hydraulic fracturing design in the Utica Point Pleasant formations across the northern Appalachian Basin region of Ohio.

Mechanical relaxation in a Zr-based bulk metallic glass: Analysis based on physical models

NASA Astrophysics Data System (ADS)

Qiao, J. C.; Pelletier, J. M.

2012-08-01

The mechanical relaxation behavior in a Zr55Cu30Ni5Al10 bulk metallic glass is investigated by dynamic mechanical analysis in both temperature and frequency domains. Master curves can be obtained for the storage modulus G' and for the loss modulus G'', confirming the validity of the time-temperature superposition principle. Different models are discussed to describe the main (α) relaxation, e.g., Debye model, Havriliak-Negami (HN) model, Kohlrausch-Williams-Watt (KWW) model, and quasi-point defects (QPDs) model. The main relaxation in bulk metallic glass cannot be described using a single relaxation time. The HN model, the KWW model, and the QPD theory can be used to fit the data of mechanical spectroscopy experiments. However, unlike the HN model and the KWW model, some physical parameters are introduced in QPD model, i.e., atomic mobility and correlation factor, giving, therefore, a new physical approach to understand the mechanical relaxation in bulk metallic glasses.

Density and mechanical properties of calcium aluminate cement

NASA Astrophysics Data System (ADS)

Ahmed, Syed Taqi Uddin; Ahmmad, Shaik Kareem

2018-04-01

Calcium aluminate cements are a special type of cements which have their composition mainly dominated by the presence of Monocalcium Aluminates. In the present paper for the first time we have shown theoretical density and elastic constants for various calcium aluminate cements. The density of the present CAS decrease with aluminates presents in the cement. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter.

The first principles study of elastic and thermodynamic properties of ZnSe

NASA Astrophysics Data System (ADS)

Khatta, Swati; Kaur, Veerpal; Tripathi, S. K.; Prakash, Satya

2018-05-01

The elastic and thermodynamic properties of ZnSe are investigated using thermo_pw package implemented in Quantum espresso code within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The physical parameters of ZnSe bulk modulus and shear modulus, anisotropy factor, Young's modulus, Poisson's ratio, Pugh's ratio and Frantsevich's ratio are calculated. The sound velocity and Debye temperature are obtained from elastic constant calculations. The Helmholtz free energy and internal energy of ZnSe are also calculated. The results are compared with available theoretical calculations and experimental data.

Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

NASA Astrophysics Data System (ADS)

Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D.

2016-08-01

This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca

2016-08-15

This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better thanmore » the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.« less

Bi-layer plate-type acoustic metamaterials with Willis coupling

NASA Astrophysics Data System (ADS)

Ma, Fuyin; Huang, Meng; Xu, Yicai; Wu, Jiu Hui

2018-01-01

Dynamic effective negative parameters are principal to the representation of the physical properties of metamaterials. In this paper, a bi-layer plate-type unit was proposed with both a negative mass density and a negative bulk modulus; moreover, through analysis of these bi-layer structures, some important problems about acoustic metamaterials were studied. First, dynamic effective mass densities and the bulk modulus of the bi-layer plate-type acoustic structure were clarified through both the direct and the retrieval methods, and, in addition, the intrinsic relationship between the sound transmission (absorption) characteristics and the effective parameters was analyzed. Furthermore, the properties of dynamic effective parameters for an asymmetric bi-layer acoustic structure were further considered through an analysis of experimental data, and the modified effective parameters were then obtained through consideration of the Willis coupling in the asymmetric passive system. In addition, by taking both the clamped and the periodic boundary conditions into consideration in the bi-layer plate-type acoustic system, new perspectives were presented for study on the effective parameters and sound insulation properties in the range below the cut-off frequency. The special acoustic properties established by these effective parameters could enrich our knowledge and provide guidance for the design and installation of acoustic metamaterial structures in future sound engineering practice.

Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

NASA Astrophysics Data System (ADS)

Bhamu, K. C.

2018-05-01

Density functional theory and quasi-harmonic Debye model has been used to study the thermodynamic properties of 2H-CuInO2. At the optimized structural parameters, pressure (0 to 80 GPa) dependent variation in the various thermodynamic properties, i.e. unit cell volume (V), bulk modulus (B), specific heat (Cv), Debye temperature (θD), Grüneisen parameter (γ) and thermal expansion coefficient (α) are calculated for various temperature values. The results predict that the pressure has significant effect on unit cell volume and bulk modulus while the temperature shows negligible effect on both parameters. With increasing temperature thermal expansion coefficient increase while with increasing pressure it decreases. The specific heat remains close to zero for ambient pressure and temperature values and it increases with increasing temperature. It is observed that the pressure has high impact on Debye temperature and Grüneisen parameter instead of temperature. Debye temperature and Grüneisen parameter both remains almost constant for the temperature range (0-300K) while Grüneisen parameter decrease with increasing pressure at constant temperature and Debye temperature increases rapidly with increasing pressure. An increase in Debye temperature with respect to pressure shows that the thermal vibration frequency changes rapidly.

Kinetics of swelling of polyelectrolyte gels: Fixed degree of ionization

NASA Astrophysics Data System (ADS)

Sen, Swati; Kundagrami, Arindam

2015-12-01

The swelling kinetics of uncharged and charged polymer (polyelectrolyte) gels in salt-free conditions is studied in one dimension by solving the constitutive equation of motion (Newton's law for the elementary gel volume) of the displacement variable by two theoretical methods: one in which the classical definition of stress is used with the bulk modulus taken as a parameter, and the other in which a phenomenological expression of the osmotic stress as a function of polymer density and degree of ionization is taken as an input to the dynamics. The time-evolution profiles for spatially varying polymer density and stress, along with the location of the gel-solvent interface, are obtained from the two methods. We show that both the polymer density (volume fraction) and stress inside the gel follow expected behaviours of being maximum for the uniformly shrunken gel, and relaxing slowly to the lowest values as the gel approaches equilibrium. We further show that, by comparing the temporal profiles of the gel-solvent interface and other variables between the two methods, one may attempt to assign an effective bulk modulus to the polyelectrolyte gel as a function of the degree of ionization and other parameters of the gel such as hydrophobicity, cross-link density, and the temperature. The major result we get is that the effective bulk modulus of a polyelectrolyte gel increases monotonically with its degree of ionization. In the process of identifying the parameters for a monotonic swelling, we calculated using a well-known expression of the free energy the equilibrium results of two-phase co-existence and the critical point of a polyelectrolyte gel with a fixed degree of ionization.

Kinetics of swelling of polyelectrolyte gels: Fixed degree of ionization.

PubMed

Sen, Swati; Kundagrami, Arindam

2015-12-14

The swelling kinetics of uncharged and charged polymer (polyelectrolyte) gels in salt-free conditions is studied in one dimension by solving the constitutive equation of motion (Newton's law for the elementary gel volume) of the displacement variable by two theoretical methods: one in which the classical definition of stress is used with the bulk modulus taken as a parameter, and the other in which a phenomenological expression of the osmotic stress as a function of polymer density and degree of ionization is taken as an input to the dynamics. The time-evolution profiles for spatially varying polymer density and stress, along with the location of the gel-solvent interface, are obtained from the two methods. We show that both the polymer density (volume fraction) and stress inside the gel follow expected behaviours of being maximum for the uniformly shrunken gel, and relaxing slowly to the lowest values as the gel approaches equilibrium. We further show that, by comparing the temporal profiles of the gel-solvent interface and other variables between the two methods, one may attempt to assign an effective bulk modulus to the polyelectrolyte gel as a function of the degree of ionization and other parameters of the gel such as hydrophobicity, cross-link density, and the temperature. The major result we get is that the effective bulk modulus of a polyelectrolyte gel increases monotonically with its degree of ionization. In the process of identifying the parameters for a monotonic swelling, we calculated using a well-known expression of the free energy the equilibrium results of two-phase co-existence and the critical point of a polyelectrolyte gel with a fixed degree of ionization.

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

Pressure-volume relations and bulk modulus under pressure of tetrahedral compounds

NASA Astrophysics Data System (ADS)

Soma, T.; Takahashi, Y.; Kagaya, H.-M.

1985-03-01

The pressure-volume relation and the compression effect on the bulk modulus of tetrahedral compounds such as GaP, InP, ZnS, ZnSe, ZnTe and CdTe are investigated from the electronic theory of solids by using a recently presented binding force, which includes mainly covalent interactions in the pseudopotential formalism and partially ionic interactions. The calculated results of the pressure-volume relations involving the pressure-induced phase transition are useful when comparing with the experimental data under high pressure. The calculated bulk modulus of these compounds increases as the crystal volume decreases. Further, the pressure derivative of bulk modulus is not constant and decreases with the reduction of the crystal volume.

Solid impingement erosion mechanisms and characterization of erosion resistance of ductile metals

NASA Technical Reports Server (NTRS)

Rao, V. P.; Buckley, D. H.

1982-01-01

Experimental results pertaining to spherical glass bead and angular crushed glass particle impingement are presented. A concept of energy adsorption to explain the failure of material is proposed. The erosion characteristics of several pure metals were correlated with the proposed energy parameters and with other properties. Correlations of erosion and material properties were also carried out with these materials to study the effect of the angle of impingement. Analyses of extensive erosion data indicate that surface energy, strain energy, melting point, bulk modulus, hardness, ultimate resilience, atomic volume and product of linear coefficient of thermal expansion, bulk modulus, and temperature rise required for melting, and ultimate resilience, and hardness exhibit the best correlations. It appears that both energy and thermal properties contribute to the total erosion.

Gassmann Theory Applies to Nanoporous Media

NASA Astrophysics Data System (ADS)

Gor, Gennady Y.; Gurevich, Boris

2018-01-01

Recent progress in extraction of unconventional hydrocarbon resources has ignited the interest in the studies of nanoporous media. Since many thermodynamic and mechanical properties of nanoscale solids and fluids differ from the analogous bulk materials, it is not obvious whether wave propagation in nanoporous media can be described using the same framework as in macroporous media. Here we test the validity of Gassmann equation using two published sets of ultrasonic measurements for a model nanoporous medium, Vycor glass, saturated with two different fluids, argon, and n-hexane. Predictions of the Gassmann theory depend on the bulk and shear moduli of the dry samples, which are known from ultrasonic measurements and the bulk moduli of the solid and fluid constituents. The solid bulk modulus can be estimated from adsorption-induced deformation or from elastic effective medium theory. The fluid modulus can be calculated according to the Tait-Murnaghan equation at the solvation pressure in the pore. Substitution of these parameters into the Gassmann equation provides predictions consistent with measured data. Our findings set up a theoretical framework for investigation of fluid-saturated nanoporous media using ultrasonic elastic wave propagation.

Radion stabilization in higher curvature warped spacetime

NASA Astrophysics Data System (ADS)

Das, Ashmita; Mukherjee, Hiya; Paul, Tanmoy; SenGupta, Soumitra

2018-02-01

We consider a five dimensional AdS spacetime in presence of higher curvature term like F(R) = R + α R^2 in the bulk. In this model, we examine the possibility of modulus stabilization from the scalar degrees of freedom of higher curvature gravity free of ghosts. Our result reveals that the model stabilizes itself and the mechanism of modulus stabilization can be argued from a geometric point of view. We determine the region of the parametric space for which the modulus (or radion) can to be stabilized. We also show how the mass and coupling parameters of radion field are modified due to higher curvature term leading to modifications of its phenomenological implications on the visible 3-brane.

Fatigue stipulation of bulk-fill composites: An in vitro appraisal.

PubMed

Vidhawan, Shruti A; Yap, Adrian U; Ornaghi, Barbara P; Banas, Agnieszka; Banas, Krzysztof; Neo, Jennifer C; Pfeifer, Carmem S; Rosa, Vinicius

2015-09-01

The aim of this study was to determine the Weibull and slow crack growth (SCG) parameters of bulk-fill resin based composites. The strength degradation over time of the materials was also assessed by strength-probability-time (SPT) analysis. Three bulk-fill [Tetric EvoCeram Bulk Fill (TBF); X-tra fil (XTR); Filtek Bulk-fill flowable (BFL)] and a conventional one [Filtek Z250 (Z250)] were studied. Seventy five disk-shaped specimens (12mm in diameter and 1mm thick) were prepared by inserting the uncured composites in a stainless steel split mold followed by photoactivation (1200mW/cm(2)/20s) and storage in distilled water (37°C/24h). Degree of conversion was evaluated in five specimens by analysis of FT-IR spectra obtained in the mid-IR region. The SCG parameters n (stress corrosion susceptibility coefficient) and σf0 (scaling parameter) were obtained by testing ten specimens in each of the five stress rates: 10(-2), 10(-1), 10(0), 10(1) and 10(2)MPa/s using a piston-on-three-balls device. Weibull parameter m (Weibull modulus) and σf0 (characteristic strength) were obtained by testing additional 20 specimens at 1MPa/s. Strength-probability-time (SPT) diagrams were constructed by merging SCG and Weibull parameters. BFL and TBF presented higher n values, respectively (40.1 and 25.5). Z250 showed the highest (157.02MPa) and TBF the lowest (110.90MPa) σf0 value. Weibull analysis showed m (Weibull modulus) of 9.7, 8.6, 9.7 and 8.9 for TBF, BFL, XTR and Z250, respectively. SPT diagram for 5% probability of failure showed strength decrease of 18% for BFL, 25% for TBF, 32% for XTR and 36% for Z250, respectively, after 5 years as compared to 1 year. The reliability and decadence of strength over time for bulk-fill resin composites studied are, at least, comparable to conventional composites. BFL shows the highest fatigue resistance under all simulations followed by TBF, while XTR was at par with Z250. Copyright © 2015 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Thermal equation of state of silicon carbide

NASA Astrophysics Data System (ADS)

Wang, Yuejian; Liu, Zhi T. Y.; Khare, Sanjay V.; Collins, Sean Andrew; Zhang, Jianzhong; Wang, Liping; Zhao, Yusheng

2016-02-01

A large volume press coupled with in-situ energy-dispersive synchrotron X-ray was used to probe the change of silicon carbide (SiC) under high pressure and temperature (P-T) up to 8.1 GPa and 1100 K. The obtained pressure-volume-temperature data were fitted to a modified high-T Birch-Murnaghan equation of state, yielding values of a series of thermo-elastic parameters, such as the ambient bulk modulus KTo = 237(2) GPa, temperature derivative of the bulk modulus at a constant pressure (∂K/∂T)P = -0.037(4) GPa K-1, volumetric thermal expansivity α(0, T) = a + bT with a = 5.77(1) × 10-6 K-1 and b = 1.36(2) × 10-8 K-2, and pressure derivative of the thermal expansion at a constant temperature (∂α/∂P)T = 6.53 ± 0.64 × 10-7 K-1 GPa-1. Furthermore, we found the temperature derivative of the bulk modulus at a constant volume, (∂KT/∂T)V, equal to -0.028(4) GPa K-1 by using a thermal pressure approach. In addition, the elastic properties of SiC were determined by density functional theory through the calculation of Helmholtz free energy. The computed results generally agree well with the experimentally determined values.

Thermal equation of state of silicon carbide

DOE PAGES

Wang, Yuejian; Liu, Zhi T. Y.; Khare, Sanjay V.; ...

2016-02-11

A large volume press coupled with in-situ energy-dispersive synchrotron X-ray was used to probe the change of silicon carbide (SiC) under high pressure and temperature (P-T) up to 8.1 GPa and 1100 K. The obtained pressure–volume–temperature (P-V-T) data were fitted to a modified high-T Birch-Murnaghan equation of state, yielding values of a series of thermo-elastic parameters, such as, the ambient bulk modulus K To = 237(2) GPa, temperature derivative of bulk modulus at constant pressure (∂K/∂T)P = -0.037(4) GPa K -1, volumetric thermal expansivity α(0, T)=a+bT with a = 5.77(1)×10 -6 K -1 and b = 1.36(2)×10 -8 K -2,more » and pressure derivative of thermal expansion at constant temperature (∂α/∂P) T =6.53±0.64×10 -7 K -1GPa -1. Furthermore, we found the temperature derivative of bulk modulus at constant volume, (∂K T/∂T) V, equal to -0.028(4) GPa K -1 by using a thermal pressure approach. In addition, the elastic properties of SiC were determined by density functional theory through the calculation of Helmholtz free energy. Lastly, the computed results generally agree well with the experimental values.« less

Characterization of solid particle erosion resistance of ductile metals based on their properties

NASA Technical Reports Server (NTRS)

Rao, P. V.; Buckley, D. H.

1985-01-01

This paper presents experimental results pertaining to spherical glass bead and angular crushed glass particle impingement. A concept of energy absorption to explain the failure of material is proposed and is correlated with the erosion characteristics of several pure metals. Analyses of extensive erosion data indicate that the properties - surface energy, specific melting energy, strain energy, melting point, bulk modulus, hardness, atomic volume - and the product of the parameters - linear coefficient of thermal expansion x bulk modulus x temperature rise required for melting, and ultimate resilience x hardness - exhibit the best correlations. The properties of surface energy and atomic volume are suggested for the first time for correlation purposes and are found to correlate well with erosion rates at different angles of impingement. It further appears that both energy and thermal properties contribute to the total erosion.

Mechanical properties of 4d transition metals in molten state

NASA Astrophysics Data System (ADS)

Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B.

2016-05-01

Mechanical properties of 4d transition metals in molten state have been studied in the present study. We have calculated mechanical properties such as isothermal bulk modulus (B), modulus of rigidity (G), Young's modulus (Y) and Hardness have also been calculated from the elastic part of the Phonon dispersion curve (PDC). To describe the structural information, we have used different structure factor S(q) using Percus-Yevick hard sphere (PYHS) reference systems along with our newly constructed parameter free model potential.To see the influence of exchange and correlation effect on the above said properties of 3d liquid transition metals, we have used Sarkar et al (S)local field correction functions. Present results have been found good in agreement with available experimental data.

Combining AFM and Acoustic Probes to Reveal Changes in the Elastic Stiffness Tensor of Living Cells

PubMed Central

Nijenhuis, Nadja; Zhao, Xuegen; Carisey, Alex; Ballestrem, Christoph; Derby, Brian

2014-01-01

Knowledge of how the elastic stiffness of a cell affects its communication with its environment is of fundamental importance for the understanding of tissue integrity in health and disease. For stiffness measurements, it has been customary to quote a single parameter quantity, e.g., Young’s modulus, rather than the minimum of two terms of the stiffness tensor required by elasticity theory. In this study, we use two independent methods (acoustic microscopy and atomic force microscopy nanoindentation) to characterize the elastic properties of a cell and thus determine two independent elastic constants. This allows us to explore in detail how the mechanical properties of cells change in response to signaling pathways that are known to regulate the cell’s cytoskeleton. In particular, we demonstrate that altering the tensioning of actin filaments in NIH3T3 cells has a strong influence on the cell's shear modulus but leaves its bulk modulus unchanged. In contrast, altering the polymerization state of actin filaments influences bulk and shear modulus in a similar manner. In addition, we can use the data to directly determine the Poisson ratio of a cell and show that in all cases studied, it is less than, but very close to, 0.5 in value. PMID:25296302

Cell wall elasticity: I. A critique of the bulk elastic modulus approach and an analysis using polymer elastic principles

NASA Technical Reports Server (NTRS)

Wu, H. I.; Spence, R. D.; Sharpe, P. J.; Goeschl, J. D.

1985-01-01

The traditional bulk elastic modulus approach to plant cell pressure-volume relations is inconsistent with its definition. The relationship between the bulk modulus and Young's modulus that forms the basis of their usual application to cell pressure-volume properties is demonstrated to be physically meaningless. The bulk modulus describes stress/strain relations of solid, homogeneous bodies undergoing small deformations, whereas the plant cell is best described as a thin-shelled, fluid-filled structure with a polymer base. Because cell walls possess a polymer structure, an alternative method of mechanical analysis is presented using polymer elasticity principles. This initial study presents the groundwork of polymer mechanics as would be applied to cell walls and discusses how the matrix and microfibrillar network induce nonlinear stress/strain relationships in the cell wall in response to turgor pressure. In subsequent studies, these concepts will be expanded to include anisotropic expansion as regulated by the microfibrillar network.

First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension

NASA Astrophysics Data System (ADS)

Jiao, Zhen; Liu, Qi-Jun; Liu, Fu-Sheng; Tang, Bin

2018-06-01

Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's criterion and Cauchy's pressure) indicated that our results were in agreement with the published experimental and theoretical data at zero tension. With respect to NbAl3 under tension in this paper, the crystal structure was changed from tetragonal to orthorhombic under tension along the [100] and [101] directions. The NbAl3 crystal has been classified as brittle material under tension from 0 to 20 GPa. The obtained Young's modulus and Debye temperature monotonically decreased with increasing tension stress. Combining with mechanical and electronic properties in detail, the decreased mechanical properties were mainly due to the weakening of covalency.

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

Anorthite: Thermal equation of state to high pressures. [for comparison with Earth interior and cratering properties of lunar surface

NASA Technical Reports Server (NTRS)

Jeanloz, R.; Ahrens, T. J.

1979-01-01

The shock wave (Hugoniot) data on single crystal and porous anorthite (CaAl2Si208) to pressures of 120 GPa are presented. These data are inverted to yield high pressure values of the Grueneisen parameter, adiabatic bulk modulus, and coefficient of thermal expansion over a broad range of pressures and temperatures which in turn are used to reduce the raw Hugoniot data and construct an experimentally based, high pressure thermal equation of state for anorthite. The hypothesis that higher order anharmonic contributions to the thermal properties decrease more rapidly upon compression than the lowest order anharmonicities is supported. The properties of anorthite corrected to lower mantle conditions show that although the density of anorthite is comparable to that of the lower most mantle, its bulk modulus is considerably less, hence making enrichment in the mantle implausible except perhaps near its base.

Structural, elastic and electronic properties of transition metal carbides ZnC, NbC and their ternary alloys ZnxNb1-xC

NASA Astrophysics Data System (ADS)

Zidi, Y.; Méçabih, S.; Abbar, B.; Amari, S.

2018-02-01

We have investigated the structural, electronic and elastic properties of transition-metal carbides ZnxNb1-xC alloys in the range of 0 ≤ x ≤ 1 using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) and GGA + U (where U is the Hubbard correlation terms) approach is used to perform the calculations presented here. The lattice parameters, the bulk modulus, its pressure derivative and the elastic constants were determined. We have obtained Young's modulus, shear modulus, Poisson's ratio, anisotropy factor by the aid of the calculated elastic constants. We discuss the total and partial densities of states and charge densities.

[Effects of Geometrical Dimensions and Material Properties on the Rotation Characteristics of Head].

PubMed

Chen, Yue; Cui, Shihai; Li, Haiyan; Ruan, Shijie

2016-08-01

The validated finite element head model(FEHM)of a 3-year-old child,a 6-year-old child and a 50 th percentile adult were used to investigate the effects of head dimension and material parameters of brain tissues on the head rotational responses based on experimental design.Results showed that the effects of head dimension and directions of rotation on the head rotational responses were not significant under the same rotational loading condition,and the same results appeared in the viscoelastic material parameters of brain tissues.However,the head rotational responses were most sensitive to the shear modulus(G)of brain tissues relative to decay constant(β)and bulk modulus(K).Therefore,the selection of material parameters of brain tissues is most important to the accuracy of simulation results,especially in the study of brain injury criterion under the rotational loading conditions.

Compression-sensitive magnetic resonance elastography

NASA Astrophysics Data System (ADS)

Hirsch, Sebastian; Beyer, Frauke; Guo, Jing; Papazoglou, Sebastian; Tzschaetzsch, Heiko; Braun, Juergen; Sack, Ingolf

2013-08-01

Magnetic resonance elastography (MRE) quantifies the shear modulus of biological tissue to detect disease. Complementary to the shear elastic properties of tissue, the compression modulus may be a clinically useful biomarker because it is sensitive to tissue pressure and poromechanical interactions. In this work, we analyze the capability of MRE to measure volumetric strain and the dynamic bulk modulus (P-wave modulus) at a harmonic drive frequency commonly used in shear-wave-based MRE. Gel phantoms with various densities were created by introducing CO2-filled cavities to establish a compressible effective medium. The dependence of the effective medium's bulk modulus on phantom density was investigated via static compression tests, which confirmed theoretical predictions. The P-wave modulus of three compressible phantoms was calculated from volumetric strain measured by 3D wave-field MRE at 50 Hz drive frequency. The results demonstrate the MRE-derived volumetric strain and P-wave modulus to be sensitive to the compression properties of effective media. Since the reconstruction of the P-wave modulus requires third-order derivatives, noise remains critical, and P-wave moduli are systematically underestimated. Focusing on relative changes in the effective bulk modulus of tissue, compression-sensitive MRE may be useful for the noninvasive detection of diseases involving pathological pressure alterations such as hepatic hypertension or hydrocephalus.

Thermodynamic properties by Equation of state of liquid sodium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

Mechanical properties of Fe rich Fe-Si alloys: ab initio local bulk-modulus viewpoint

NASA Astrophysics Data System (ADS)

Bhattacharya, Somesh Kr; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori; Saengdeejing, Arkapol; Chen, Ying; Mohri, Tetsuo

2017-11-01

Fe-rich Fe-Si alloys show peculiar bulk-modulus changes depending on the Si concentration in the range of 0-15 at.%Si. In order to clarify the origin of this phenomenon, we have performed density-functional theory calculations of supercells of Fe-Si alloy models with various Si concentrations. We have applied our recent techniques of ab initio local energy and local stress, by which we can obtain a local bulk modulus of each atom or atomic group as a local constituent of the cell-averaged bulk modulus. A2-phase alloy models are constructed by introducing Si substitution into bcc Fe as uniformly as possible so as to prevent mutual neighboring, while higher Si concentrations over 6.25 at.%Si lead to contacts between SiFe8 cubic clusters via sharing corner Fe atoms. For 12.5 at.%Si, in addition to an A2 model, we deal with partial D03 models containing local D03-like layers consisting of edge-shared SiFe8 cubic clusters. For the cell-averaged bulk modulus, we have successfully reproduced the Si-concentration dependence as a monotonic decrease until 11.11 at.%Si and a recovery at 12.5 at.%Si. The analysis of local bulk moduli of SiFe8 cubic clusters and Fe regions is effective to understand the variations of the cell-averaged bulk modulus. The local bulk moduli of Fe regions become lower for increasing Si concentration, due to the suppression of bulk-like d-d bonding states in narrow Fe regions. For higher Si concentrations till 11.11 at.%Si, corner-shared contacts or 1D chains of SiFe8 clusters lead to remarkable reduction of local bulk moduli of the clusters. At 12 at.%Si, on the other hand, two- or three-dimensional arrangements of corner- or edge-shared SiFe8 cubic clusters show greatly enhanced local bulk moduli, due to quite different bonding nature with much stronger p-d hybridization. The relation among the local bulk moduli, local electronic and magnetic structures, and local configurations such as connectivity of SiFe8 clusters and Fe-region sizes has been analyzed. The ab initio local stress has opened the way for obtaining accurate local elastic properties reflecting local valence-electron behaviors.

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Keyan; Kang, Congying; Xue, Dongfeng, E-mail: dongfeng@ciac.jl.cn

2012-10-15

In this work, the bulk moduli and band gaps of M{sub x}Zn{sub 1−x}O (M = Be, Mg, Ca, Cd) alloys in the whole composition range were quantitatively calculated by using the electronegativity-related models for bulk modulus and band gap, respectively. We found that the change trends of bulk modulus and band gap with an increase of M concentration x are same for Be{sub x}Zn{sub 1−x}O and Cd{sub x}Zn{sub 1−x}O, while the change trends are reverse for Mg{sub x}Zn{sub 1−x}O and Ca{sub x}Zn{sub 1−x}O. It was revealed that the bulk modulus is related to the valence electron density of atoms whereasmore » the band gap is strongly influenced by the detailed chemical bonding behaviors of constituent atoms. The current work provides us a useful guide to compositionally design advanced alloy materials with both good mechanical and optoelectronic properties.« less

A new analytical method for estimating lumped parameter constants of linear viscoelastic models from strain rate tests

NASA Astrophysics Data System (ADS)

Mattei, G.; Ahluwalia, A.

2018-04-01

We introduce a new function, the apparent elastic modulus strain-rate spectrum, E_{app} ( \\dot{ɛ} ), for the derivation of lumped parameter constants for Generalized Maxwell (GM) linear viscoelastic models from stress-strain data obtained at various compressive strain rates ( \\dot{ɛ}). The E_{app} ( \\dot{ɛ} ) function was derived using the tangent modulus function obtained from the GM model stress-strain response to a constant \\dot{ɛ} input. Material viscoelastic parameters can be rapidly derived by fitting experimental E_{app} data obtained at different strain rates to the E_{app} ( \\dot{ɛ} ) function. This single-curve fitting returns similar viscoelastic constants as the original epsilon dot method based on a multi-curve global fitting procedure with shared parameters. Its low computational cost permits quick and robust identification of viscoelastic constants even when a large number of strain rates or replicates per strain rate are considered. This method is particularly suited for the analysis of bulk compression and nano-indentation data of soft (bio)materials.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

NASA Astrophysics Data System (ADS)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in good agreement with the experimental data, indicating the high accuracy of the performed calculations and reliability of the obtained results.

Mechanical and Thermal Properties of Praseodymium Monopnictides: AN Ultrasonic Study

NASA Astrophysics Data System (ADS)

Bhalla, Vyoma; Kumar, Raj; Tripathy, Chinmayee; Singh, Devraj

2013-09-01

We have computed ultrasonic attenuation, acoustic coupling constants and ultrasonic velocities of praseodymium monopnictides PrX(X: N, P, As, Sb and Bi) along the <100>, <110>, <111> in the temperature range 100-500 K using higher order elastic constants. The higher order elastic constants are evaluated using Coulomb and Born-Mayer potential with two basic parameters viz. nearest-neighbor distance and hardness parameter in the temperature range of 0-500 K. Several other mechanical and thermal parameters like bulk modulus, shear modulus, Young's modulus, Poisson ratio, anisotropic ratio, tetragonal moduli, Breazeale's nonlinearity parameter and Debye temperature are also calculated. In the present study, the fracture/toughness (B/G) ratio is less than 1.75 which implies that PrX compounds are brittle in nature at room temperature. The chosen material fulfilled Born criterion of mechanical stability. We also found the deviation of Cauchy's relation at higher temperatures. PrN is most stable material as it has highest valued higher order elastic constants as well as the ultrasonic velocity. Further, the lattice thermal conductivity using modified approach of Slack and Berman is determined at room temperature. The ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms have been computed using modified Mason's approach. The results with other well-known physical properties are useful for industrial applications.

Study of the effect of varying core diameter, shell thickness and strain velocity on the tensile properties of single crystals of Cu-Ag core-shell nanowire using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sarkar, Jit; Das, D. K.

2018-01-01

Core-shell type nanostructures show exceptional properties due to their unique structure having a central solid core of one type and an outer thin shell of another type which draw immense attention among researchers. In this study, molecular dynamics simulations are carried out on single crystals of copper-silver core-shell nanowires having wire diameter ranging from 9 to 30 nm with varying core diameter, shell thickness, and strain velocity. The tensile properties like yield strength, ultimate tensile strength, and Young's modulus are studied and correlated by varying one parameter at a time and keeping the other two parameters constant. The results obtained for a fixed wire size and different strain velocities were extrapolated to calculate the tensile properties like yield strength and Young's modulus at standard strain rate of 1 mm/min. The results show ultra-high tensile properties of copper-silver core-shell nanowires, several times than that of bulk copper and silver. These copper-silver core-shell nanowires can be used as a reinforcing agent in bulk metal matrix for developing ultra-high strength nanocomposites.

40 years of mineral elasticity: a critical review and a new parameterisation of equations of state for mantle olivines and diamond inclusions

NASA Astrophysics Data System (ADS)

Angel, Ross J.; Alvaro, Matteo; Nestola, Fabrizio

2018-02-01

Elasticity is a key property of materials, not only for predicting volumes and densities of minerals at the pressures and temperatures in the interior of the Earth, but also because it is a major factor in the energetics of structural phase transitions, surface energies, and defects within minerals. Over the 40 years of publication of Physics and Chemistry of Minerals, great progress has been made in the accuracy and precision of the measurements of both volumes and elastic tensors of minerals and in the pressures and temperatures at which the measurements are made. As an illustration of the state of the art, all available single-crystal data that constrain the elastic properties and pressure-volume-temperature equation of state (EoS) of mantle-composition olivine are reviewed. Single-crystal elasticity measurements clearly distinguish the Reuss and Voigt bulk moduli of olivine at all conditions. The consistency of volume and bulk modulus data is tested by fitting them simultaneously. Data collected at ambient pressure and data collected at ambient temperature up to 15 GPa are consistent with a Mie-Grünesien-Debye thermal-pressure EoS in combination with a third-order Birch-Murnaghan (BM) compressional EoS, the parameter V 0 = 43.89 cm3 mol-1, isothermal Reuss bulk modulus K_{TR,0} = 126.3(2){ GPa}, K^'_{TR,0} = 4.54(6), a Debye temperature θD = 644(9){K}, and a Grüneisen parameter γ 0 = 1.044(4), whose volume dependence is described by q = 1.9(2). High-pressure softening of the bulk modulus at room temperature, relative to this EoS, can be fit with a fourth-order BM EoS. However, recent high- P, T Brillouin measurements are incompatible with these EoS and the intrinsic physics implied by it, especially that ( {partial K^'_{TR} }/partial T )P > 0. We introduce a new parameterisation for isothermal-type EoS that scales both the Reuss isothermal bulk modulus and its pressure derivative at temperature by the volume, K_{TR} (T,P = 0) = K_{TR,0} [ {{V0 }/V(T)} ]^{{δT }} and K^'_{TR} (T,P = 0) = K^'_{TR,0} [ {V(T)/{V_{0 }}} ]^{{δ^', to ensure thermodynamic correctness at low temperatures. This allows the elastic softening implied by the high- P, T Brillouin data for mantle olivine to be fit simultaneously and consistently with the same bulk moduli and pressure derivatives (at room temperature) as the MGD EoS, and with the additional parameters of α V0 = 2.666(9) × 10-5 K-1, θE = 484(6), δT = 5.77(8), and δ^' = -3.5(1.1). The effects of the differences between the two EoS on the calculated density, volume, and elastic properties of olivine at mantle conditions and on the calculation of entrapment conditions of olivine inclusions in diamonds are discussed, and approaches to resolve the current uncertainties are proposed.

Resonant Acoustic Determination of Complex Elastic Moduli

NASA Technical Reports Server (NTRS)

Brown, David A.; Garrett, Steven L.

1991-01-01

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.

Modified Silicone-Rubber Tooling For Molding Composite Parts

NASA Technical Reports Server (NTRS)

Baucom, Robert M.; Snoha, John J.; Weiser, Erik S.

1995-01-01

Reduced-thermal-expansion, reduced-bulk-modulus silicone rubber for use in mold tooling made by incorporating silica powder into silicone rubber. Pressure exerted by thermal expansion reduced even further by allowing air bubbles to remain in silicone rubber instead of deaerating it. Bubbles reduce bulk modulus of material.

Effects of temperature and pressure on thermodynamic properties of Cd0.50 Zn0.50 Se alloy

NASA Astrophysics Data System (ADS)

Aarifeen, Najm ul; Afaq, A.

2017-09-01

Thermodynamic properties of \\text{C}{{\\text{d}}0.50} \\text{Z}{{\\text{n}}0.50} Se alloy are studied using quasi harmonic model for pressure range 0-10 GPa and temperature range 0-1000 K. The structural optimization is obtained by self consistent field calculations and full-potential linear muffin-tin orbital method with GGA+U as an exchange correlation functional where U=2.3427 eV is the hubbard potential. The effects of temperature and pressure on the bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy and Debye temperature are found to decrease with increasing temperature while there is an increasing behavior when the pressure rises. Whereas internal energy has increasing trend with rises in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with a rise of pressure (temperature).

P-V-T equation of state of rhodium oxyhydroxide

NASA Astrophysics Data System (ADS)

Suzuki, Akio

2018-04-01

A high pressure X-ray diffraction study of RhOOH was carried out up to 17.44 GPa to investigate the compression behavior of an oxyhydroxide with an InOOH-related structure. A fit to the third-order Birch-Murnaghan equation of state gave K0 = 208 ± 6 GPa, and K‧ = 9.4 ± 1.3. The temperature derivative of the bulk modulus was found to be ∂K/∂T = -0.06 ± 0.02 GPa K-1. The refined parameters for volume thermal expansion were α0 = 2.7 ± 0.3 × 10-5 K-1; α1 = 1.7 ± 1.1 × 10-8 K-2 in the polynomial form (α(T) = α0 + α1(T-300)). Our results show that RhOOH is very incompressible, and has a higher bulk modulus than other InOOH-structured oxyhydroxides (e.g. δ-AlOOH, ε-FeOOH, and γ-MnOOH).

Concentration Dependent Physical Properties of Ge1-xSnx Solid Solution

NASA Astrophysics Data System (ADS)

Jivani, A. R.; Jani, A. R.

2011-12-01

Our own proposed potential is used to investigate few physical properties like total energy, bulk modulus, pressure derivative of bulk modulus, elastic constants, pressure derivative of elastic constants, Poisson's ratio and Young's modulus of Ge1-xSnx solid solution with x is atomic concentration of α-Sn. The potential combines linear plus quadratic types of electron-ion interaction. First time screening function proposed by Sarkar et al is used to investigate the properties of the Ge-Sn solid solution system.

Development of a Test Rig for Measuring Isentropic Bulk Modulus

DTIC Science & Technology

2013-01-01

Figure 4, was fabricated from 17 - 4PH heat-treated steel. The cell is a three-part design consisting of a top and bottom with a thermowell sandwiched in...Bulk Modulus, Speed-of-Sound, Fuel 16. SECURITY CLASSIFICATION OF: 17 . LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B.

In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- ) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than othermore » theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.« less

Dynamic analysis of bulk-fill composites: Effect of food-simulating liquids.

PubMed

Eweis, Ahmed Hesham; Yap, Adrian U-Jin; Yahya, Noor Azlin

2017-10-01

This study investigated the effect of food simulating liquids on visco-elastic properties of bulk-fill restoratives using dynamic mechanical analysis. One conventional composite (Filtek Z350 [FZ]), two bulk-fill composites (Filtek Bulk-fill [FB] and Tetric N Ceram [TN]) and a bulk-fill giomer (Beautifil-Bulk Restorative [BB]) were evaluated. Specimens (12 × 2 × 2mm) were fabricated using customized stainless steel molds. The specimens were light-cured, removed from their molds, finished, measured and randomly divided into six groups. The groups (n = 10) were conditioned in the following mediums for 7 days at 37°C: air (control), artificial saliva (SAGF), distilled water, 0.02N citric acid, heptane, 50% ethanol-water solution. Specimens were assessed using dynamic mechanical testing in flexural three-point bending mode and their respective mediums at 37°C and a frequency range of 0.1-10Hz. The distance between the supports were fixed at 10mm and an axial load of 5N was employed. Data for elastic modulus, viscous modulus and loss tangent were subjected to ANOVA/Tukey's tests at significance level p < 0.05. Significant differences in visco-elastic properties were observed between materials and mediums. Apart from bulk-fill giomer, elastic modulus was the highest after conditioning in heptane. No apparent trends were noted for viscous modulus. Generally, loss tangent was the highest after conditioning in ethanol. The effect of food-simulating liquids on the visco-elastic properties of bulk-fill composites was material and medium dependent. Copyright © 2017 Elsevier Ltd. All rights reserved.

Elastic properties and optical absorption studies of mixed alkali borogermanate glasses

NASA Astrophysics Data System (ADS)

Taqiullah, S. M.; Ahmmad, Shaik Kareem; Samee, M. A.; Rahman, Syed

2018-05-01

First time the mixed alkali effect (MAE) has been investigated in the glass system xNa2O-(30-x)Li2O-40B2O3- 30GeO2 (0≤x≤30 mol%) through density and optical absorption studies. The present glasses were prepared by melt quench technique. The density of the present glasses varies non-linearly exhibiting mixed alkali effect. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter. From the absorption edge studies, the values of optical band gap energies for all transitions have been evaluated. It was established that the type of electronic transition in the present glass system is indirect allowed. The indirect optical band gap exhibit non-linear behavior with compositional parameter showing the mixed alkali effect.

Cálculo del esfuerzo ideal de metales nobles mediante primeros principios en la dirección <100>

NASA Astrophysics Data System (ADS)

Bautista-Hernández, A.; López-Fuentes, M.; Pacheco-Espejel, V.; Rivas-Silva, J. F.

2005-04-01

We present calculations of the ideal strength on the < 100 > direction for noble metals (Cu, Ag and Au), by means of first principles calculations. First, we obtain the structural parameters (cell parameters, bulk modulus) for each studied metal. We deform on the < 100 > direction calculating the total energy and the stress tensor through the Hellman-Feynman theorem, by the relaxation of the unit cell in the perpendicular directions to the deformation one. The calculated cell constants differ 1.3 % from experimental data. The maximum ideal strength are 29.6, 17 and 19 GPa for Cu, Ag and Au respectively. Meanwhile, the calculated elastic modulus are 106 (Cu), 71 (Ag), and 45 GPa (Au) and are in agreement with the experimental values for polycrystalline samples. The values of maximum strength are explained by the optimum volume values due to the atomic radius size for each element.

A study of the influence of micro and nano phase morphology on the mechanical properties of a rubber-modified epoxy resin

NASA Astrophysics Data System (ADS)

Russell, Bobby Glenn

Epoxy resins are thermosets with extraordinary adhesion; high strength; good resistance to creep, heat, and chemicals; and they have low shrinkage. Conversely, these polymers are brittle, they are sensitive to moisture, and they exhibit poor toughness. To improve their toughness, they are often modified by introducing dispersed rubber particles in the primary phase. In this study, the epoxy resin was modified with carboxyl-terminated butadiene acrylonitrile (CTBN), liquid-reactive rubbers. The initiator concentration, percent acrylonitrile in the CTBN rubber, and cure temperatures were altered to give varying materials properties. Statistical analysis of the morphology data showed that the percentage of rubber acrylonitrile had an effect on both the rubber particle size and volume fraction. The cure temperature had an effect on the rubber particle volume and modulus. Plots of the rubber particle size, volume fraction, and modulus versus bulk elastic storage modulus and fracture toughness revealed that rubber particle size had no effect on bulk properties, volume fraction and rubber particle modulus had an effect on both the bulk storage elastic modulus and fracture toughness.

Structural relaxation driven increase in elastic modulus for a bulk metallic glass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arora, Harpreet Singh; Aditya, Ayyagari V.; Mukherjee, Sundeep, E-mail: sundeep.mukherjee@unt.edu

2015-01-07

The change in elastic modulus as a function of temperature was investigated for a zirconium-based bulk metallic glass. High temperature nano-indentation was done over a wide temperature range from room temperature to the glass-transition. At higher temperature, there was a transition from inhomogeneous to homogeneous deformation, with a decrease in serrated flow and an increase in creep displacement. Hardness was found to decrease, whereas elastic modulus was found to increase with temperature. The increase in elastic modulus for metallic glass at higher temperature was explained by diffusive rearrangement of atoms resulting in free volume annihilation. This is in contrast tomore » elastic modulus increase with temperature for silicate glasses due to compaction of its open three dimensional coordinated structure without any atomic diffusion.« less

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

Collapsed tetragonal phase transition in LaRu 2 P 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drachuck, Gil; Sapkota, Aashish; Jayasekara, Wageesha T.

Here, the structural properties of LaRu 2P 2 under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu 2P 2 (I4/ mmm) has a tetragonal structure with a bulk modulus of B = 105(2) GPa and exhibits superconductivity at T c = 4.1 K. With the application of pressure, LaRu 2P 2 undergoes a phase transition to a collapsed tetragonal (cT) state with a bulk modulus of B = 175(5) GPa. At the transition, the c-lattice parameter exhibits a sharp decrease with a concurrent increase of themore » a-lattice parameter. The cT phase transition in LaRu 2P 2 is consistent with a second-order transition, and was found to be temperature dependent, increasing from P = 3.9(3) GPa at 160 K to P = 4.6(3) GPa at 300 K. In total, our data are consistent with the cT transition being near, but slightly above 2 GPa at 5 K where superconductivity is suppressed. Finally, we compare the effect of physical and chemical pressure in the RRu 2P 2 ( R = Y, La–Er, Yb) isostructural series of compounds and find them to be analogous.« less

Collapsed tetragonal phase transition in LaRu2P2

NASA Astrophysics Data System (ADS)

Drachuck, Gil; Sapkota, Aashish; Jayasekara, Wageesha T.; Kothapalli, Karunakar; Bud'ko, Sergey L.; Goldman, Alan I.; Kreyssig, Andreas; Canfield, Paul C.

2017-11-01

The structural properties of LaRu2P2 under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu2P2 (I4/mmm) has a tetragonal structure with a bulk modulus of B =105 (2 ) GPa and exhibits superconductivity at Tc=4.1 K. With the application of pressure, LaRu2P2 undergoes a phase transition to a collapsed tetragonal (cT) state with a bulk modulus of B =175 (5 ) GPa. At the transition, the c -lattice parameter exhibits a sharp decrease with a concurrent increase of the a -lattice parameter. The cT phase transition in LaRu2P2 is consistent with a second-order transition, and was found to be temperature dependent, increasing from P =3.9 (3 ) GPa at 160 K to P =4.6 (3 ) GPa at 300 K. In total, our data are consistent with the cT transition being near, but slightly above 2 GPa at 5 K where superconductivity is suppressed. Finally, we compare the effect of physical and chemical pressure in the RRu2P2 (R = Y, La -Er , Yb) isostructural series of compounds and find them to be analogous.

Collapsed tetragonal phase transition in LaRu 2 P 2

DOE PAGES

Drachuck, Gil; Sapkota, Aashish; Jayasekara, Wageesha T.; ...

2017-11-10

Here, the structural properties of LaRu 2P 2 under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu 2P 2 (I4/ mmm) has a tetragonal structure with a bulk modulus of B = 105(2) GPa and exhibits superconductivity at T c = 4.1 K. With the application of pressure, LaRu 2P 2 undergoes a phase transition to a collapsed tetragonal (cT) state with a bulk modulus of B = 175(5) GPa. At the transition, the c-lattice parameter exhibits a sharp decrease with a concurrent increase of themore » a-lattice parameter. The cT phase transition in LaRu 2P 2 is consistent with a second-order transition, and was found to be temperature dependent, increasing from P = 3.9(3) GPa at 160 K to P = 4.6(3) GPa at 300 K. In total, our data are consistent with the cT transition being near, but slightly above 2 GPa at 5 K where superconductivity is suppressed. Finally, we compare the effect of physical and chemical pressure in the RRu 2P 2 ( R = Y, La–Er, Yb) isostructural series of compounds and find them to be analogous.« less

Shape, size and temperature dependency of thermal expansion, lattice parameter and bulk modulus in nanomaterials

NASA Astrophysics Data System (ADS)

Goyal, M.; Gupta, B. R. K.

2018-06-01

A theoretical model is described here for studying the effect of temperature on nanomaterials. The thermodynamic equation of state (EoS) proposed by Goyal and Gupta in High Temp.-High Press. 45, 163 (2016); Oriental J. Chem. 32( 4), 2193 (2016), is extended in the present study using Qi and Wang model [ Mater. Chem. Phys. 88, 280 (2004)]. The thermal expansion coefficient is expressed in terms of shape and size and used to obtain the isobaric EoS of nanomaterials for the change in volume V/{V_0}. The variation in V/{V_0} with temperature is estimated for spherical nanoparticles, nanowires and nanofilms. It is found that the volume thermal expansivity decreases as size of the nanomaterial increases, whereas V/{V_0} increases with temperature across nanomaterials of different sizes. The lattice parameter variation with temperature is studied in Zn nanowires, Se and Ag nanoparticles. It is found that lattice constant increases with increase in temperature. Also, bulk modulus is found to increase with temperature in nanomaterials. The results obtained from the present model are compared with the available experimental data. A good consistency between the compared results confirms the suitability of the present model for studying thermal properties of the nanomaterials.

Unjamming in models with analytic pairwise potentials

NASA Astrophysics Data System (ADS)

Kooij, Stefan; Lerner, Edan

2017-06-01

Canonical models for studying the unjamming scenario in systems of soft repulsive particles assume pairwise potentials with a sharp cutoff in the interaction range. The sharp cutoff renders the potential nonanalytic but makes it possible to describe many properties of the solid in terms of the coordination number z , which has an unambiguous definition in these cases. Pairwise potentials without a sharp cutoff in the interaction range have not been studied in this context, but should in fact be considered to understand the relevance of the unjamming phenomenology in systems where such a cutoff is not present. In this work we explore two systems with such interactions: an inverse power law and an exponentially decaying pairwise potential, with the control parameters being the exponent (of the inverse power law) for the former and the number density for the latter. Both systems are shown to exhibit the characteristic features of the unjamming transition, among which are the vanishing of the shear-to-bulk modulus ratio and the emergence of an excess of low-frequency vibrational modes. We establish a relation between the pressure-to-bulk modulus ratio and the distance to unjamming in each of our model systems. This allows us to predict the dependence of other key observables on the distance to unjamming. Our results provide the means for a quantitative estimation of the proximity of generic glass-forming models to the unjamming transition in the absence of a clear-cut definition of the coordination number and highlight the general irrelevance of nonaffine contributions to the bulk modulus.

Unjamming in models with analytic pairwise potentials.

PubMed

Kooij, Stefan; Lerner, Edan

2017-06-01

Canonical models for studying the unjamming scenario in systems of soft repulsive particles assume pairwise potentials with a sharp cutoff in the interaction range. The sharp cutoff renders the potential nonanalytic but makes it possible to describe many properties of the solid in terms of the coordination number z, which has an unambiguous definition in these cases. Pairwise potentials without a sharp cutoff in the interaction range have not been studied in this context, but should in fact be considered to understand the relevance of the unjamming phenomenology in systems where such a cutoff is not present. In this work we explore two systems with such interactions: an inverse power law and an exponentially decaying pairwise potential, with the control parameters being the exponent (of the inverse power law) for the former and the number density for the latter. Both systems are shown to exhibit the characteristic features of the unjamming transition, among which are the vanishing of the shear-to-bulk modulus ratio and the emergence of an excess of low-frequency vibrational modes. We establish a relation between the pressure-to-bulk modulus ratio and the distance to unjamming in each of our model systems. This allows us to predict the dependence of other key observables on the distance to unjamming. Our results provide the means for a quantitative estimation of the proximity of generic glass-forming models to the unjamming transition in the absence of a clear-cut definition of the coordination number and highlight the general irrelevance of nonaffine contributions to the bulk modulus.

A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

2018-04-01

The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

Physical property measurements of doped cesium iodide crystals

NASA Technical Reports Server (NTRS)

Synder, R. S.; Clotfelter, W. N.

1974-01-01

Mechanical and thermal property values are reported for crystalline cesium iodide doped with sodium and thallium. Young's modulus, bulk modulus, shear modulus, and Poisson's ratio were obtained from ultrasonic measurements. Young's modulus and the samples' elastic and plastic behavior were also measured under tension and compression. Thermal expansion and thermal conductivity were the temperature dependent measurements that were made.

Temperature and pressure correlation for volume of gas hydrates with crystal structures sI and sII

NASA Astrophysics Data System (ADS)

Vinš, Václav; Jäger, Andreas; Hielscher, Sebastian; Span, Roland; Hrubý, Jan; Breitkopf, Cornelia

The temperature and pressure correlations for the volume of gas hydrates forming crystal structures sI and sII developed in previous study [Fluid Phase Equilib. 427 (2016) 268-281], focused on the modeling of pure gas hydrates relevant in CCS (carbon capture and storage), were revised and modified for the modeling of mixed hydrates in this study. A universal reference state at temperature of 273.15 K and pressure of 1 Pa is used in the new correlation. Coefficients for the thermal expansion together with the reference lattice parameter were simultaneously correlated to both the temperature data and the pressure data for the lattice parameter. A two-stage Levenberg Marquardt algorithm was employed for the parameter optimization. The pressure dependence described in terms of the bulk modulus remained unchanged compared to the original study. A constant value for the bulk modulus B0 = 10 GPa was employed for all selected hydrate formers. The new correlation is in good agreement with the experimental data over wide temperature and pressure ranges from 0 K to 293 K and from 0 to 2000 MPa, respectively. Compared to the original correlation used for the modeling of pure gas hydrates the new correlation provides significantly better agreement with the experimental data for sI hydrates. The results of the new correlation are comparable to the results of the old correlation in case of sII hydrates. In addition, the new correlation is suitable for modeling of mixed hydrates.

Mechanical properties of novel forms of graphyne under strain: A density functional theory study

NASA Astrophysics Data System (ADS)

Majidi, Roya

2017-06-01

The mechanical properties of two forms of graphyne sheets named α-graphyne and α2-graphyne under uniaxial and biaxial strains were studied. In-plane stiffness, bulk modulus, and shear modulus were calculated based on density functional theory. The in-plane stiffness, bulk modulus, and shear modulus of α2-graphyne were found to be larger than that of α-graphyne. The maximum values of supported uniaxial and biaxial strains before failure were determined. The α-graphyne was entered into the plastic region with the higher magnitude of tension in comparison to α2-graphyne. The mechanical properties of α-graphyne family revealed that these forms of graphyne are proper materials for use in nanomechanical applications.

Dynamic bulk and shear moduli due to grain-scale local fluid flow in fluid-saturated cracked poroelastic rocks: Theoretical model

NASA Astrophysics Data System (ADS)

Song, Yongjia; Hu, Hengshan; Rudnicki, John W.

2016-07-01

Grain-scale local fluid flow is an important loss mechanism for attenuating waves in cracked fluid-saturated poroelastic rocks. In this study, a dynamic elastic modulus model is developed to quantify local flow effect on wave attenuation and velocity dispersion in porous isotropic rocks. The Eshelby transform technique, inclusion-based effective medium model (the Mori-Tanaka scheme), fluid dynamics and mass conservation principle are combined to analyze pore-fluid pressure relaxation and its influences on overall elastic properties. The derivation gives fully analytic, frequency-dependent effective bulk and shear moduli of a fluid-saturated porous rock. It is shown that the derived bulk and shear moduli rigorously satisfy the Biot-Gassmann relationship of poroelasticity in the low-frequency limit, while they are consistent with isolated-pore effective medium theory in the high-frequency limit. In particular, a simplified model is proposed to quantify the squirt-flow dispersion for frequencies lower than stiff-pore relaxation frequency. The main advantage of the proposed model over previous models is its ability to predict the dispersion due to squirt flow between pores and cracks with distributed aspect ratio instead of flow in a simply conceptual double-porosity structure. Independent input parameters include pore aspect ratio distribution, fluid bulk modulus and viscosity, and bulk and shear moduli of the solid grain. Physical assumptions made in this model include (1) pores are inter-connected and (2) crack thickness is smaller than the viscous skin depth. This study is restricted to linear elastic, well-consolidated granular rocks.

Elasticity dominated surface segregation of small molecules in polymer mixtures

NASA Astrophysics Data System (ADS)

Croce, Salvatore; Krawczyk, Jaroslaw; McLeish, Tom; Chakrabarti, Buddhapriya

When a binary polymer mixture with mobile components is left to equilibrate, the low molecular weight component migrates to the free surface. A balance between loss of translational entropy and gain in surface energy dictates the equilibrium partitioning ratio and the migrant fraction. Despite its ubiquity and several theoretical and experimental investigations, the phenomenon is not fully understood. Further, methods by which migration can be controlled are in its nascent stage of development. We propose a new phenomenological free energy functional that incorporates the elasticity of bulk polymer mixtures (reticulated networks and gels) and show (using mean field and self-consistent field theories) that the migrant fraction decreases with increasing the bulk modulus of the system. Further, a wetting transition observed otherwise for large values of miscibility parameter and polymerization index can be avoided by increasing the elastic modulus of the system. Estimated values of moduli (for the effect to be observable) are akin to those of rubbery polymers. Our work paves the way for controlling surface migration in complex industrial formulations with polymeric ingredients where this effect leads to decreased product stability and performance.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, P.; Ferrante, J.; Smith, J. R.; Rose, J. H.

1986-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P=0) isothermal bulk modulus; (2)it P=0 pressure derivative; (3) the P=0 volume; and (4) the P=0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, Pascal; Ferrante, John; Smith, John R.; Rose, James H.

1987-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P = 0) isothermal bulk modulus; (2) its P = 0 pressure derivative; (3) the P = 0 volume; and (4) the P = 0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

NASA Astrophysics Data System (ADS)

Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

2015-11-01

Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

Relevance of Kondo physics for the temperature dependence of the bulk modulus in plutonium

DOE PAGES

Janoschek, Marc; Lander, Gerry; Lawrence, Jon M.; ...

2017-01-10

The recent PNAS paper by Migliori et al. (1) attempts to explain the unusually strong temperature dependence of the bulk modulus of fcc plutonium (δ-Pu) by use of the disordered local moment (DLM) model. It is our opinion that this approach does not correctly incorporate the dynamic magnetism of δ-Pu. We provide the following note as commentary.

Worms under Pressure: Bulk Mechanical Properties of C. elegans Are Independent of the Cuticle

PubMed Central

Gilpin, William; Uppaluri, Sravanti; Brangwynne, Clifford P.

2015-01-01

The mechanical properties of cells and tissues play a well-known role in physiology and disease. The model organism Caenorhabditis elegans exhibits mechanical properties that are still poorly understood, but are thought to be dominated by its collagen-rich outer cuticle. To our knowledge, we use a novel microfluidic technique to reveal that the worm responds linearly to low applied hydrostatic stress, exhibiting a volumetric compression with a bulk modulus, κ = 140 ± 20 kPa; applying negative pressures leads to volumetric expansion of the worm, with a similar bulk modulus. Surprisingly, however, we find that a variety of collagen mutants and pharmacological perturbations targeting the cuticle do not impact the bulk modulus. Moreover, the worm exhibits dramatic stiffening at higher stresses—behavior that is also independent of the cuticle. The stress-strain curves for all conditions can be scaled onto a master equation, suggesting that C. elegans exhibits a universal elastic response dominated by the mechanics of pressurized internal organs. PMID:25902429

Study of phonon modes and elastic properties of Sc36Al24Co20Y20 and Gd36Al24Co20Y20 rare-earth bulk metallic glasses

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Gajjar, P. N.; Thakore, B. Y.; Jani, A. R.

2013-04-01

A phonon modes and elastic properties of two different rare-earth based bulk metallic glasses Sc36Al24Co20Y20 and Gd36Al24Co20Y20 are computed using Hubbard-Beeby approach and our well established model potential. The local field correlation functions due to Hartree (H), Taylor (T), Ichimaru and Utsumi (IU), Farid et al (F) and Sarkar Sen et al (S) are employed to investigate the influence of the screening effects on the vibrational dynamics of Sc36Al24Co20Y20 and Gd36Al24Co20Y20 bulk metallic glasses. The results for bulk modulus BT, modulus of rigidity G, Poisson's ratio ξ, Young's modulus Y, Debye temperature ΘD, propagation velocity of elastic waves and dispersion curves are reported. The computed elastic properties are found to be in good agreement with experimental and other available data.

First Principles Investigation of Fluorine Based Strontium Series of Perovskites

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2016-11-01

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (Vo). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

Measurement at low strain rates of the elastic properties of dental polymeric materials.

PubMed

Chabrier, F; Lloyd, C H; Scrimgeour, S N

1999-01-01

To evaluate a simple static test (i.e. a slow strain rate test) designed to measure Young's modulus and the bulk modulus of polymeric materials (The NOL Test). Though it is a 'mature' test as yet it has never been applied to dental materials. A small cylindrical specimen is contained in a close-fitting steel constraining ring and compressive force applied to the ends by steel pistons. The initial (unconstrained) deformation is controlled by Young's modulus. Lateral spreading leads to constraint from the ring and subsequent deformation is controlled by the bulk modulus. A range of dental materials and reference polymers were selected and both moduli measured. From these data Poisson's ratios were calculated. The test proved be a simple reliable method for obtaining values for these properties. For composite the value of Young's modulus was lower, bulk modulus relatively similar and Poisson's ratio higher than that obtained from high strain rate techniques (as expected for a strain rate sensitive material). This test does fulfil a requirement for a simple test to define fully the elastic properties of dental polymeric materials. Measurements are made at the strain rates used in conventional static tests and values reflect this test condition. The higher values obtained for Poisson's ratio at this slow strain rate has implications for FEA, in that analysis is concerned with static or slow rate loading situations.

The elastic constants of San Carlos olivine to 17 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abramson, E.H.; Brown, J.M.; Slutsky, L.J.

1997-06-01

All elastic constants, the average bulk and shear moduli, and the lattice parameters of San Carlos olivine (Fo{sub 90}) (initial density 3.355gm/cm{sup 3}) have been determined to a pressure of 12 GPa at room temperature. Measurements of c{sub 11}, c{sub 33}, c{sub 13}, and c{sub 55} have been extended to 17 GPa. The pressure dependence of the adiabatic, isotropic (Hashin-Shtrikman bounds) bulk modulus, and shear modulus may be expressed as K{sub HS}=129.4+4.29P and by G{sub HS}=78+1.71P{minus}0.027P{sup 2}, where both the pressure and the moduli are in gigapascals. The isothermal compression of olivine is described by a bulk modulus given asmore » K{sub T}=126.3+4.28P. Elastic constants other than c{sub 55} can be adequately represented by a linear relationship in pressure. In the order (c{sub 11},c{sub 12},c{sub 13},c{sub 22},c{sub 23},c{sub 33},c{sub 44},c{sub 55},c{sub 66}) the 1 bar intercepts (gigapascal units) are (320.5, 68.1, 71.6, 196.5, 76.8, 233.5, 64.0, 77.0, 78.7). The first derivatives are (6.54, 3.86, 3.57, 5.38, 3.37, 5.51, 1.67, 1.81, 1.93). The second derivative for c{sub 55} is {minus}0.070GPa{sup {minus}1}. Incompressibilities for the three axes may also be expressed as linear relationships with pressure. In the order of {bold a, b}, and {bold c} axes the intercepts in gigapascals are (547.8, 285.8, 381.8) and the first derivatives are (20.1, 12.3, 14.0).{copyright} 1997 American Geophysical Union« less

Investigation of the bulk modulus of silica aerogel using molecular dynamics simulations of a coarse-grained model.

PubMed

Ferreiro-Rangel, Carlos A; Gelb, Lev D

2013-06-13

Structural and mechanical properties of silica aerogels are studied using a flexible coarse-grained model and a variety of simulation techniques. The model, introduced in a previous study (J. Phys. Chem. C 2007, 111, 15792-15802), consists of spherical "primary" gel particles that interact through weak nonbonded forces and through microscopically motivated interparticle bonds that may break and form during the simulations. Aerogel models are prepared using a three-stage protocol consisting of separate simulations of gelation, aging, and a final relaxation during which no further bond formation is permitted. Models of varying particle size, density, and size dispersity are considered. These are characterized in terms of fractal dimensions and pore size distributions, and generally good agreement with experimental data is obtained for these metrics. The bulk moduli of these materials are studied in detail. Two different techniques for obtaining the bulk modulus are considered, fluctuation analysis and direct compression/expansion simulations. We find that the fluctuation result can be subject to systematic error due to coupling with the simulation barostat but, if performed carefully, yields results equivalent with those of compression/expansion experiments. The dependence of the bulk modulus on density follows a power law with an exponent between 3.00 and 3.15, in agreement with reported experimental results. The best correlate for the bulk modulus appears to be the volumetric bond density, on which there is also a power law dependence. Polydisperse models exhibit lower bulk moduli than comparable monodisperse models, which is due to lower bond densities in the polydisperse materials.

Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study

NASA Astrophysics Data System (ADS)

Rahaman, Md. Zahidur; Rahman, Md. Atikur

2018-05-01

By using the first-principle calculations, the structural, elastic, electronic and optical properties of Laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated. The evaluated lattice parameters are consistent with the experimental values. The important elastic properties, such as bulk modulus B, shear modulus G, Young’s modulus Y and the Poisson’s ratio v, are computed by applying the Voigt-Reuss-Hill (VRH) approximation. The analysis of Pugh’s ratio exhibits the ductile nature of both the phases. Electronic conductivity is predicted for both the compounds. Most of the contribution comes from Rh-4d states. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that CaRh2 is a better dielectric material than LaRh2. Absorption quality of both the phases is good in the ultraviolet region.

Correlation between macro- and nano-scopic measurements of carbon nanostructured paper elastic modulus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, Yamila M.; Al Ghaferi, Amal, E-mail: aalghaferi@masdar.ac.ae, E-mail: mchiesa@masdar.ac.ae; Chiesa, Matteo, E-mail: aalghaferi@masdar.ac.ae, E-mail: mchiesa@masdar.ac.ae

2015-07-20

Extensive work has been done in order to determine the bulk elastic modulus of isotropic samples from force curves acquired with atomic force microscopy. However, new challenges are encountered given the development of new materials constructed of one-dimensional anisotropic building blocks, such as carbon nanostructured paper. In the present work, we establish a reliable framework to correlate the elastic modulus values obtained by amplitude modulation atomic force microscope force curves, a nanoscopic technique, with that determined by traditional macroscopic tensile testing. In order to do so, several techniques involving image processing, statistical analysis, and simulations are used to find themore » appropriate path to understand how macroscopic properties arise from anisotropic nanoscale components, and ultimately, being able to calculate the value of bulk elastic modulus.« less

Hydrostatic Compression of 2,4,6,8,10,12 hexanitrohexaaza isowurtzitane (CL20) Co Crystals

DTIC Science & Technology

2016-12-01

crystal with analyses of the unit cell volume, band structure , elastic coefficients, and optical absorption Approved for public release...studied and for each system the high pressure (to 50 GPa) unit cell parameters, bulk modulus, and estimates of the shock, particle, and sound ...List of Figures Fig. 1 Experimental unit cell structures of ε-CL20 and co-crystals. For each structure , the CL20 molecules are red and the guest

Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-x Te x alloys

NASA Astrophysics Data System (ADS)

Drablia, S.; Boukhris, N.; Boulechfar, R.; Meradji, H.; Ghemid, S.; Ahmed, R.; Omran, S. Bin; El Haj Hassan, F.; Khenata, R.

2017-10-01

The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1-x Te x alloys at alloying composition x = 0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard’s law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1-x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1-x Te x alloys.

Soft resonator of omnidirectional resonance for acoustic metamaterials with a negative bulk modulus

PubMed Central

Jing, Xiaodong; Meng, Yang; Sun, Xiaofeng

2015-01-01

Monopolar resonance is of fundamental importance in the acoustic field. Here, we present the realization of a monopolar resonance that goes beyond the concept of Helmholtz resonators. The balloon-like soft resonator (SR) oscillates omnidirectionally and radiates from all parts of its spherical surface, eliminating the need for a hard wall for the cavity and baffle effects. For airborne sound, such a low-modulus resonator can be made extremely lightweight. Deep subwavelength resonance is achieved when the SR is tuned by adjusting the shell thickness, benefiting from the large density contrast between the shell material and the encapsulated gas. The SR resonates with near-perfect monopole symmetry, as demonstrated by the theoretical and experimental results, which are in excellent agreement. For a lattice of SRs, a band gap occurs and blocks near-total transmission, and the effective bulk modulus exhibits a prominent negative band, while the effective mass density remains unchanged. Our study shows that the SR is suitable for building 3D acoustic metamaterials and provides a basis for constructing left-handed materials as a new means of creating a negative bulk modulus. PMID:26538085

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Marshall, William G.; Hawkins, Philip M.

2014-06-01

The fluoroperovskite phase RbCaF3 has been investigated using high-pressure neutron powder diffraction in the pressure range ~0-7.9 GPa at room temperature. It has been found to undergo a first-order high-pressure structural phase transition at ~2.8 GPa from the cubic aristotype phase to a hettotype phase in the tetragonal space group I4/ mcm. This transition, which also occurs at ~200 K at ambient pressure, is characterised by a linear phase boundary and a Clapeyron slope of 2.96 × 10-5 GPa K-1, which is in excellent agreement with earlier, low-pressure EPR investigations. The bulk modulus of the high-pressure phase (49.1 GPa) is very close to that determined for the low-pressure phase (50.0 GPa), and both are comparable with those determined for the aristotype phases of CsCdF3, TlCdF3, RbCdF3, and KCaF3. The evolution of the order parameter with pressure is consistent with recent modifications to Landau theory and, in conjunction with polynomial approximations to the pressure dependence of the lattice parameters, permits the pressure variation of the bond lengths and angles to be predicted. On entering the high-pressure phase, the Rb-F bond lengths decrease from their extrapolated values based on a third-order Birch-Murnaghan fit to the aristotype equation of state. By contrast, the Ca-F bond lengths behave atypically by exhibiting an increase from their extrapolated magnitudes, resulting in the volume and the effective bulk modulus of the CaF6 octahedron being larger than the cubic phase. The bulk moduli for the two component polyhedra in the tetragonal phase are comparable with those determined for the constituent binary fluorides, RbF and CaF2.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

Measurement of mechanical properties of metallic glass at elevated temperature using sonic resonance method

NASA Astrophysics Data System (ADS)

Kaluvan, Suresh; Zhang, Haifeng; Mridha, Sanghita; Mukherjee, Sundeep

2017-04-01

Bulk metallic glasses are fully amorphous multi-component alloys with homogeneous and isotropic structure down to the atomic scale. Some attractive attributes of bulk metallic glasses include high strength and hardness as well as excellent corrosion and wear resistance. However, there are few reports and limited understanding of their mechanical properties at elevated temperatures. We used a nondestructive sonic resonance method to measure the Young's modulus and Shear modulus of a bulk metallic glass, Zr41.2Ti13.8Cu12.5Ni10Be22.5, at elevated temperatures. The measurement system was designed using a laser displacement sensor to detect the sonic vibration produced by a speaker on the specimen in high-temperature furnace. The OMICRON Bode-100 Vector Network Analyzer was used to sweep the frequency and its output was connected to the speaker which vibrated the material in its flexural mode and torsional modes. A Polytec OFV-505 laser vibrometer sensor was used to capture the vibration of the material at various frequencies. The flexural and torsional mode frequency shift due to the temperature variation was used to determine the Young's modulus and Shear modulus. The temperature range of measurement was from 50°C to 350°C. The Young's modulus was found to reduce from 100GPa to 94GPa for the 300°C temperature span. Similarly, the Shear modulus decreased from 38.5GPa at 50°C to 36GPa at 350°C.

FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Abraham, Jisha Annie, E-mail: disisjisha@yahoo.com

A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has notmore » been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.« less

Ab initio study of the composite phase diagram of Ni-Mn-Ga shape memory alloys

NASA Astrophysics Data System (ADS)

Sokolovskaya, Yu. A.; Sokolovskiy, V. V.; Zagrebin, M. A.; Buchelnikov, V. D.; Zayak, A. T.

2017-07-01

The magnetic and structural properties of a series of nonstoichiometric Ni-Mn-Ga Heusler alloys are theoretically investigated in terms of the density functional theory. Nonstoichiometry is formed in the coherent potential approximation. Concentration dependences of the equilibrium lattice parameter, the bulk modulus, and the total magnetic moment are obtained and projected onto the ternary phase diagram of the alloys. The stable crystalline structures and the magnetic configurations of the austenitic phase are determined.

First-principles investigation of thermodynamic, elastic and electronic properties of Al{sub 3}V and Al{sub 3}Nb intermetallics under pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Zhe; Zhang, Peng; Chen, Dong

2015-02-28

The thermodynamic, elastic, and electronic properties of D0{sub 22}-type Al{sub 3}V and Al{sub 3}Nb intermetallics were studied using the first-principle method. The results showed the pressure has profound effects on the structural, mechanical and electronic properties in both Al{sub 3}V and Al{sub 3}Nb. Thermodynamically, the formation enthalpies for Al{sub 3}V and Al{sub 3}Nb were derived, which agreed well with available experimental and theoretical values. Comparably, Al{sub 3}Nb was a more stable phase with the more negative H{sub f} than Al{sub 3}V. Mechanically, the calculated elastic constants showed linearly increasing tendencies, and satisfied the Born's criteria from 0–20 GPa, indicating the mechanicallymore » stability of Al{sub 3}V and Al{sub 3}Nb under this pressure range. Further, the mechanical parameters (i.e., bulk modulus (B), shear modulus (G), and Young's modulus (E)) were derived using the Voigt-Reuss-Hill (VRH) method, and in good agreement with available experimental results at the ground state. All these parameters presented the linearly increasing dependences on the external pressure. The B/G ratios and Poisson's ratio indicated that the Al{sub 3}V and Al{sub 3}Nb crystals should exhibit brittle behavior at 0–20 GPa. Additionally, the bulk modulus can be obtained through fitting the Birch-Murnaghan equation (B{sub 0}), computing by VRH method (B{sub H}), and deriving from the elastic theory (B{sub relax}) in both intermetallics. The uniformity of these calculated bulk moduli in each compound exhibited the excellent reliability and self-consistency. In addition, Debye temperature was estimated from the average sound velocity. The Debye temperature showed an increasing dependence on the pressures. Finally, through density of states analysis, Al{sub 3}V and Al{sub 3}Nb were suggested to possess naturally metallic behavior. Under pressures, it was noted that the shapes of peaks and pseudogaps exhibited relative few changes, suggesting Al{sub 3}V and Al{sub 3}Nb has kept structurally stable up to 20 GPa. At zero pressure, Al{sub 3}Nb was considered as a more structurally stable phase with the more number of bonding electrons per atom than Al{sub 3}V. This conclusion was in consistent with the one drawn from the thermodynamic analysis.« less

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

NASA Astrophysics Data System (ADS)

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; Poineau, Frederic

2018-01-01

The crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl4 (cr) undergoes negative thermal expansion (NTE) near T ≈ 10 K, with a coefficient of thermal expansion of α = - 1.2 ppm K-1 and a Grüneisen parameter of γ = - 1.1 . The bulk modulus is predicted to vary from K0 = 8.7 to 7.0 GPa in the temperature range 0-550 K. The isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

A new method to study he effective shear modulus of shocked material

NASA Astrophysics Data System (ADS)

Xiaojuan, Ma; Fusheng, Liu

2013-06-01

Shear modulus is a crucial material parameter for description of mechanical behavior. However, at strong shock compression, it is generally deduced from the longitudinal and bulk sound velocity evaluated by unloading wave profile measurement. Here, a new method called the disturbed amplitude damping method of shock wave is presented, that can directly measure the shear modulus of material. This method relies on the correlation between the shear modulus of shock compressed state and amplitude damping and oscillation of an initial sinusoidal disturbance on shock front in concerned substance. Two important steps are required to determine the shear modulus of material. The first is to measure the damping and oscillation feature of disturbance by the flyer impacted method. The second is to find the quantitative relationship between the disturbed amplitude damping and shear modulus by the finite difference method which is applied to obtain the numerical solutions for disturbance amplitude damping behavior of sinusoidal shock front in flyer impacted flow field. When aluminum shocked to 80 GPa is taken as an example, the shape of perturbed shock front and its disturbed amplitude development with propagation distance, are approximately mapped out. The figure shows an oscillatory damping characteristic. At the early stage the perturbation amplitude on the shock front experiences a decaying process until to zero point, then it rises to a maximum but in reverse phase, and then it decays again. Comparing these data with those simulated using the SCG constitutive model, the effective shear modulus for aluminum shocked to 80 GPa is determined to be about 90 GPa, which is higher than the result given by Yu.

Performances and impedance spectroscopy of Small-molecule bulk heterojunction solar cells based on PtOEP: PCBM

NASA Astrophysics Data System (ADS)

Abuelwafa, A. A.; Dongol, M.; El-Nahass, M. M.; Soga, T.

2018-03-01

Small-molecule bulk heterojunction (SBHJ) solar cells based on platinum octaethylporphyrin (PtOEP) as donor material and phenyl-C61-butyric acid methyl ester (PCBM) as the acceptor were fabricated using spin coating techniques with weight ratios from 1:0.1 to 1:9. The formation of charge transfer complex CTC in the PtOEP: PCBM blend was specified from the redshift of the PtOEP absorption peak after blending with PCBM. The photovoltaic performance for PtOEP: PCBM blends were investigated using the external quantum efficiency (EQE) besides the current density-voltage (J-V) characteristics under illumination100 mW/cm2 (AM1.5G). The BHJ solar cell with PtOEP: PCBM ratio of 1:9 exhibited the best performance. The impedance spectroscopy (IS) was examined in the frequency range from 25 Hz to 1 MHz. The equivalent circuit model was evaluated in details to evaluate the impedance spectroscopy parameters. Dielectric constant {ɛ ^' }, dielectric loss {ɛ ^' ' }} and dielectric modulus were included and discussed in terms of dielectric polarization processes. Dielectric modulus displays the non-Debye relaxation in PtOEP: PCBM BHJ solar cells.

Structural and thermodynamic properties of WB at high pressure and high temperature

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Bi, Yan; Cheng, Yan; Ji, Guangfu; Peng, Fang; Hu, Yan-Fei

2012-12-01

The structure parameters and electronic structures of tungsten boride (WB) have been investigated by using the density functional theory (DFT). Our calculating results display the bulk modulus of WB are 352±2 GPa (K‧0=4.29) and 322±3 GPa (K‧0=4.21) by LDA and GGA methods, respectively. We have analyzed the probable reason of the discrepancy from the bulk modulus between theoretical and experimental results. The compression behavior of the unit cell axes is anisotropic, with the c-axis being more compressible than the a-axis. By analyzing the bond lengths information, it also demonstrated that WB has a lower compressibility at high pressure. From the partial densities of states (PDOS) of WB, we found that the Fermi lever is mostly contributed by the d states of W atom and p states of B atom and that the contributions from the s, p states of W atom and s states of B atom are small. Moreover, using the Gibbs 2 program, the thermodynamic properties of WB are obtained in a wide temperature range at high pressure for the first time in this work.

Pressure effect on the mechanical and electronic properties of B3N3: A first-principle study

NASA Astrophysics Data System (ADS)

Bagheri, Mohammad; Faez, Rahim

2018-05-01

In this paper, we perform Self-Consistent Field (SCF) energy calculation of Tetragonal B3N3 in the homogenous pressure range of -30 GPa to +160 GPa. Also, we study mechanical and electronic properties of this compound as a potential candidate for a conventional phonon-mediated superconductor with a high transition temperature. To do this, the volume changes of B3N3, and its bulk modulus, due to applying pressure in the range of -30 GPa to +160 GPa are calculated and analyzed. The calculated Bulk modulus of B3N3 at 230 GPa in the relaxed condition indicates the strength of bonds and its low compressibility. We calculated and analyzed the electronic effective mass in both XM and MA directions and anisotropy parameter in these two directions in the relaxed condition and under pressure in the range of -30 GPa to +160 GPa. It is shown that in overall, the direction in which the transport of electrons is parallel to the two perpendicular honeycomb planes has less effective mass and better conductivity than the other direction, in which the electronic transport is perpendicular to at least one of the hexagonal structure planes.

Single-crystal X-ray diffraction study of Fe 2SiO 4 fayalite up to 31 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jin S.; Hu, Yi; Shelton, Hannah

2016-10-03

Olivine is widely believed to be the most abundant mineral in the Earth’s upper mantle. Here, we report structural refinement results for the Fe-end-member olivine, Fe 2SiO 4 fayalite, up to 31 GPa in diamond-anvil cell, using single-crystal synchrotron X-ray diffraction. Unit-cell parameters a, b, c and V, average Si–O Fe–O bond lengths, as well as Si–O Fe–O polyhedral volumes continuously decrease with increasing pressure. The pressure derivative of isothermal bulk modulus K' T0 is determined to be 4.0 (2) using third-order Birch–Murnaghan equation of state with ambient isothermal bulk modulus fixed to 135 GPa on the basis of previousmore » Brillouin measurements. The Si–O tetrahedron is stiffer than the Fe–O octahedra, and the compression mechanism is dominated by Fe–O bond and Fe–O octahedral compression. Densities of olivine along 1600 and 900 K adiabats are calculated based on this study. The existence of metastable olivine inside the cold subduction slab could cause large positive buoyancy force against subduction, slow down the subduction and possibly affect the slab geometry.« less

Linking microscopic and macroscopic response in disordered solids

NASA Astrophysics Data System (ADS)

Hexner, Daniel; Liu, Andrea J.; Nagel, Sidney R.

2018-06-01

The modulus of a rigid network of harmonic springs depends on the sum of the energies in each of the bonds due to an applied distortion such as compression in the case of the bulk modulus or shear in the case of the shear modulus. However, the distortion need not be global. Here we introduce a local modulus, Li, associated with changing the equilibrium length of a single bond, i , in the network. We show that Li is useful for understanding many aspects of the mechanical response of the entire system. It allows an efficient computation of how the removal of any bond changes the global properties such as the bulk and shear moduli. Furthermore, it allows a prediction of the distribution of these changes and clarifies why the changes of these two moduli due to removal of a bond are uncorrelated; these are the essential ingredients necessary for the efficient manipulation of network properties by bond removal.

Study of parameter identification using hybrid neural-genetic algorithm in electro-hydraulic servo system

NASA Astrophysics Data System (ADS)

Moon, Byung-Young

2005-12-01

The hybrid neural-genetic multi-model parameter estimation algorithm was demonstrated. This method can be applied to structured system identification of electro-hydraulic servo system. This algorithms consist of a recurrent incremental credit assignment(ICRA) neural network and a genetic algorithm. The ICRA neural network evaluates each member of a generation of model and genetic algorithm produces new generation of model. To evaluate the proposed method, electro-hydraulic servo system was designed and manufactured. The experiment was carried out to figure out the hybrid neural-genetic multi-model parameter estimation algorithm. As a result, the dynamic characteristics were obtained such as the parameters(mass, damping coefficient, bulk modulus, spring coefficient), which minimize total square error. The result of this study can be applied to hydraulic systems in industrial fields.

Biocompatible Zr-Al-Fe bulk metallic glasses with large plasticity

NASA Astrophysics Data System (ADS)

Hua, NengBin; Li, Ran; Wang, JianFeng; Zhang, Tao

2012-09-01

In the present study, high-zirconium ternary Zr-Al-Fe bulk metallic glasses (BMGs) with low Young's modulus and good plasticity were developed. Zr75Al7.5Fe17.5 BMG exhibits a low Young's modulus of 70 GPa and high Poisson's ratio of 0.403. Pronounced plasticity was demonstrated under both compression and bending conditions for the BMGs. Furthermore, the alloys show high corrosion resistance in phosphate buffered solution. The combination of desirable mechanical and chemical properties implies potential for biomedical applications.

High-pressure X-ray diffraction and Raman spectroscopy of CaFe2O4-type β-CaCr2O4

NASA Astrophysics Data System (ADS)

Zhai, Shuangmeng; Yin, Yuan; Shieh, Sean R.; Shan, Shuangming; Xue, Weihong; Wang, Ching-Pao; Yang, Ke; Higo, Yuji

2016-04-01

In situ high-pressure synchrotron X-ray diffraction and Raman spectroscopic studies of orthorhombic CaFe2O4-type β-CaCr2O4 chromite were carried out up to 16.2 and 32.0 GPa at room temperature using multi-anvil apparatus and diamond anvil cell, respectively. No phase transition was observed in this study. Fitting a third-order Birch-Murnaghan equation of state to the P-V data yields a zero-pressure volume of V 0 = 286.8(1) Å3, an isothermal bulk modulus of K 0 = 183(5) GPa and the first pressure derivative of isothermal bulk modulus K 0' = 4.1(8). Analyses of axial compressibilities show anisotropic elasticity for β-CaCr2O4 since the a-axis is more compressible than the b- and c-axis. Based on the obtained and previous results, the compressibility of several CaFe2O4-type phases was compared. The high-pressure Raman spectra of β-CaCr2O4 were analyzed to determine the pressure dependences and mode Grüneisen parameters of Raman-active bands. The thermal Grüneisen parameter of β-CaCr2O4 is determined to be 0.93(2), which is smaller than those of CaFe2O4-type CaAl2O4 and MgAl2O4.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Pressure effect on the structural, phonon, elastic and thermodynamic properties of L12 phase RH3TA: First-principles calculations

NASA Astrophysics Data System (ADS)

Wang, Leini; Jian, Zhang; Ning, Wei

2018-06-01

The phonon, elastic and thermodynamic properties of L12 phase Rh3Ta have been investigated by the density functional theory (DFT) approach combined with the quasi-harmonic approximation model. The results of the phonon band structure show that L12 phase Rh3Ta possesses dynamical stability in the pressure range from 0-80 GPa due to the absence of imaginary frequencies. The pressure dependences with the elastic constants Cij, shear modulus G, bulk modulus B, Young’s modulus Y, Poisson’s ratio and B/G ratio have been analyzed. The results of the elastic properties studies show that L12 phase Rh3Ta compound is mechanically stable and possesses a higher hardness, improved ductility and plasticity under higher pressures. The pressure and temperature relationship of the thermodynamic properties, such as the Debye temperature ΘD, heat capacity Cp, thermal expansion coefficient α and the Grüneisen parameter γ are predicted by the quasi-harmonic Debye model in a wide pressure (0-80 GPa) and temperature (0-750 K) ranges.

Depth of cure, flexural properties and volumetric shrinkage of low and high viscosity bulk-fill giomers and resin composites.

PubMed

Tsujimoto, Akimasa; Barkmeier, Wayne W; Takamizawa, Toshiki; Latta, Mark A; Miyazaki, Masashi

2017-03-31

The purpose of this study was to investigate the depth of cure, flexural properties and volumetric shrinkage of low and high viscosity bulk-fill giomers and resin composites. Depth of cure and flexural properties were determined according to ISO 4049, and volumetric shrinkage was measured using a dilatometer. The depths of cure of giomers were significantly lower than those of resin composites, regardless of photo polymerization times. No difference in flexural strength and modulus was found among either high or low viscosity bulk fill materials. Volumetric shrinkage of low and high viscosity bulk-fill resin composites was significantly less than low and high viscosity giomers. Depth of cure of both low and high viscosity bulk-fill materials is time dependent. Flexural strength and modulus of high viscosity or low viscosity bulk-fill giomer or resin composite materials are not different for their respective category. Resin composites exhibited less polymerization shrinkage than giomers.

First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1- x ( Z = B, Al, Ga, In)

NASA Astrophysics Data System (ADS)

Bounab, S.; Bentabet, A.; Bouhadda, Y.; Belgoumri, Gh.; Fenineche, N.

2017-08-01

We have investigated the structural and electronic properties of the BAs x Sb 1- x , AlAs x Sb 1- x , GaAs x Sb 1- x and InAs x Sb 1- x semiconductor alloys using first-principles calculations under the virtual crystal approximation within both the density functional perturbation theory and the pseudopotential approach. In addition the optical properties have been calculated by using empirical methods. The ground state properties such as lattice constants, both bulk modulus and derivative of bulk modulus, energy gap, refractive index and optical dielectric constant have been calculated and discussed. The obtained results are in reasonable agreement with numerous experimental and theoretical data. The compositional dependence of the lattice constant, bulk modulus, energy gap and effective mass of electrons for ternary alloys show deviations from Vegard's law where our results are in agreement with the available data in the literature.

Size dependent compressibility of nano-ceria: Minimum near 33 nm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodenbough, Philip P.; Chemistry Department, Columbia University, New York, New York 10027; Song, Junhua

2015-04-20

We report the crystallite-size-dependency of the compressibility of nanoceria under hydrostatic pressure for a wide variety of crystallite diameters and comment on the size-based trends indicating an extremum near 33 nm. Uniform nano-crystals of ceria were synthesized by basic precipitation from cerium (III) nitrate. Size-control was achieved by adjusting mixing time and, for larger particles, a subsequent annealing temperature. The nano-crystals were characterized by transmission electron microscopy and standard ambient x-ray diffraction (XRD). Compressibility, or its reciprocal, bulk modulus, was measured with high-pressure XRD at LBL-ALS, using helium, neon, or argon as the pressure-transmitting medium for all samples. As crystallite sizemore » decreased below 100 nm, the bulk modulus first increased, and then decreased, achieving a maximum near a crystallite diameter of 33 nm. We review earlier work and examine several possible explanations for the peaking of bulk modulus at an intermediate crystallite size.« less

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

NASA Technical Reports Server (NTRS)

Hinkley, J.A.; Clancy, T.C.; Frankland, S.J.V.

2009-01-01

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Studies on Electrical and Magnetic Properties of Mg-Substituted Nickel Ferrites

NASA Astrophysics Data System (ADS)

Chavan, Pradeep; Naik, L. R.; Belavi, P. B.; Chavan, Geeta; Ramesha, C. K.; Kotnala, R. K.

2017-01-01

The semiconducting polycrystalline ferrite materials with the general formula Ni1- x Mg x Fe2O4 were synthesized by using the solid state reaction method. X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectrographs, and atomic force microscopy techniques were utilized to study the structural parameters. XRD confirms the formation of single phase cubic spinel structure of the ferrites. The crystallite sizes of ferrites determined using the Debye-Scherer formula ranges from 0.963 μm to 1.069 μm. The cation distribution of ferrite shows that Mg2+ ions occupy a tetrahedral site ( A-site) and the Ni2+ ion occupy an octahedral site ( B-site) whereas Fe3+ ions occupies an octahedral as well as a tetrahedral site. The study of elastic parameters such as the longitudinal modulus, rigidity modulus, Young's modulus, bulk modulus, and Debye temperature were estimated using the FTIR technique. The decrease of direct current (DC) resistivity with increase in temperature indicates the semiconducting nature of ferrites. The dielectric constant as well as loss tangent decreases with increase in frequency, and at still higher frequencies, they are almost constant. This shows usual dielectric dispersion behavior attributed to the Maxwell-Wagner type of interfacial polarization and is in accordance with Koop's phenomenological theory. The linear increase of alternating current conductivity with increase of frequency shows the small polaron hopping type of conduction mechanism in all the ferrites. The magnetic properties such as saturation magnetization ( M s ), magnetic moment, coercivity, remnant magnetization ( M r ), and the ratio of M r /M s was estimated using the M-H loop.

Lattice Mechanical Properties of Noble and Transition Metals

NASA Astrophysics Data System (ADS)

Baria, J. K.

2004-04-01

A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the interatomic interactions, phonon dispersion curves (in q and r-space analysis), phonon density of states, mode Grüneisen parameters, dynamical elastic constants ( C 11, C 12 and C 44), bulk modulus ( B), shear modulus ( C'), deviation from Cauchy relation ( C 12 C 44), Poisson’s ratio ( σ), Young’s modulus ( Y), behavior of phonon frequencies in the elastic limit independent of the direction ( Y 1), limiting value in the [110] direction ( Y 2), degree of elastic anisotropy ( A), maximum frequency ω max, mean frequency < ω>, < ω 2>1/2=(< ω>/< ω -1>)1/2, fundamental frequency < ω 2>, and propagation velocities of the elastic constants in Cu, Ag, Au, Ni, Pd, and Pt. The contribution of s-like electrons is calculated in the second-order perturbation theory for the model potential while that of d-like electrons is taken into account by introducing repulsive short-range Born-Mayer like term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings has proved the ability of our model potential for predicting a large number of physical properties of transition metals.

Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

NASA Astrophysics Data System (ADS)

Saha, S. K.; Dutta, G.

2016-09-01

We determine the elastic properties of the layered thermoelectrics BiOCuSe and LaOCuSe using first-principles density functional theory calculations. To predict their stability, we calculate six distinct elastic constants, where all of them are positive, and suggest mechanically stable tetragonal crystals. As elastic properties relate to the nature and the strength of the chemical bond, the latter is analyzed by means of real-space descriptors, such as the electron localization function (ELF) and Bader charge. From elastic constants, a set of related properties, namely, bulk modulus, shear modulus, Young's modulus, sound velocity, Debye temperature, Grüneisen parameter, and thermal conductivity, are evaluated. Both materials are found to be ductile in nature and not brittle. We find BiOCuSe to have a smaller sound velocity and, hence, within the accuracy of the used Slack's model, a smaller thermal conductivity than LaOCuSe. Our calculations also reveal that the elastic properties and the related lattice thermal transport of both materials exhibit a much larger anisotropy than their electronic band properties that are known to be moderately anisotropic because of a moderate effective-electron-mass anisotropy. Finally, we determine the lattice dynamical properties, such as phonon dispersion, atomic displacement, and mode Grüneisen parameters, in order to correlate the elastic response, chemical bonding, and lattice dynamics.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

DOE PAGES

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo; ...

2017-11-01

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Eunja; Weck, Philippe F.; Borjas, Rosendo

For this research, the crystal structure, lattice dynamics and themomechanical properties of bulk monoclinic zirconium tetrachloride (ZrCl 4) have been investigated using zero-damping dispersion-corrected density functional theory [DFT-D3(zero)]. Phonon analysis reveals that ZrCl 4(cr) undergoes negative thermal expansion (NTE) near T≈10 K, with a coefficient of thermal expansion of α=-1.2 ppm K -1 and a Grüneisen parameter of γ=-1.1. The bulk modulus is predicted to vary from K 0=8.7 to 7.0 GPa in the temperature range 0–550 K. Lastly, the isobaric molar heat capacity derived from phonon calculations within the quasi-harmonic approximation is in fair agreement with existing calorimetric data.

Attenuation of sound in sand sediments due to porosity fluctuations.

PubMed

Hefner, Brian T; Jackson, Darrell R

2014-08-01

At high frequencies, the attenuation measured in sand sediments is larger than that predicted by Biot theory. To account for this discrepancy, perturbation theory is used to incorporate losses due to scattering by porosity variations into both Biot's poroelastic equations and the effective density fluid model. While previous results showed that fluctuations in the bulk frame modulus were insufficient to produce significant attenuation in a sand sediment, modest levels of fluctuations in the porosity produce significant scattering loss. By using the sediment parameters and the heterogeneity power spectrum measured during the Sediment Acoustics Experiment in 2004, the perturbation theory result shows good agreement with the sound speed and attenuation data without any free parameters.

Combustion stability analysis of preburners in liquid propellant rocket engines during shutdown

NASA Technical Reports Server (NTRS)

Lim, Kair-Chuan; George, Paul E., II

1987-01-01

A linearized one-dimensional lumped-parameter model capable of predicting the occurrence of the low frequency combustion instability (chugging) experienced during preburner shutdown in the Space Shuttle Main Engines is discussed, and predictions are compared with NASA experimental results. Results from a parametric study of parameters including chamber pressure, fuel and oxygen temperatures, and the effective bulk modulus of the liquid oxidizer suggest that chugging is probably affected by conditions at shutdown through the fuel and oxidizer temperatures. It is suggested that chugging is initiated when the fuel, oxidizer, and helium temperature and flow rates pass into an unstable region, and that chugging may be terminated by decaying pressures.

Evaluation of a high response electrohydraulic digital control valve

NASA Technical Reports Server (NTRS)

Anderson, R. L.

1973-01-01

The application is described of a digital control valve on an electrohydraulic servo actuator. The digital control problem is discussed in general as well as the design and evaluation of a breadboard actuator. The evaluation revealed a number of problems associated with matching the valve to a hydraulic load. The problems were related to lost motion resulting from bulk modulus and leakage. These problems were effectively minimized in the breadboard actuator by maintaining a 1000 psi back pressure on the valve circuit and thereby improving the effective bulk modulus.

Combined binary collision and continuum mechanics model applied to focused ion beam milling of a silicon membrane

NASA Astrophysics Data System (ADS)

Hobler, Gerhard

2015-06-01

Many experiments indicate the importance of stress and stress relaxation upon ion implantation. In this paper, a model is proposed that is capable of describing ballistic effects as well as stress relaxation by viscous flow. It combines atomistic binary collision simulation with continuum mechanics. The only parameters that enter the continuum model are the bulk modulus and the radiation-induced viscosity. The shear modulus can also be considered but shows only minor effects. A boundary-fitted grid is proposed that is usable both during the binary collision simulation and for the spatial discretization of the force balance equations. As an application, the milling of a slit into an amorphous silicon membrane with a 30 keV focused Ga beam is studied, which demonstrates the relevance of the new model compared to a more heuristic approach used in previous work.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

Correlated Time-Variation of Asphalt Rheology and Bulk Microstructure

NASA Astrophysics Data System (ADS)

Ramm, Adam; Nazmus, Sakib; Bhasin, Amit; Downer, Michael

We use noncontact optical microscopy and optical scattering in the visible and near-infrared spectrum on Performance Grade (PG) asphalt binder to confirm the existence of microstructures in the bulk. The number of visible microstructures increases linearly as penetration depth of the incident radiation increases, which verifies a uniform volume distribution of microstructures. We use dark field optical scatter in the near-infrared to measure the temperature dependent behavior of the bulk microstructures and compare this behavior with Dynamic Shear Rheometer (DSR) measurements of the bulk complex shear modulus | G* (T) | . The main findings are: (1) After reaching thermal equilibrium, both temperature dependent optical scatter intensity (I (T)) and bulk shear modulus (| G* (T) |) continue to change appreciably for times much greater than thermal equilibration times. (2) The hysteresis behavior during a complete temperature cycle seen in previous work derives from a larger time dependence in the cooling step compared with the heating step. (3) Different binder aging conditions show different thermal time-variations for both I (T) and | G* (T) | .

Full potential study of the elastic, electronic, and optical properties of spinels MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} under pressure effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Semari, F.; Khenata, R.; Depatment of Physics and Astronomy, King Saud University, PO Box 2455, Riyadh 11451

2010-12-15

The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the totalmore » energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}« less

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Prediction of trabecular bone qualitative properties using scanning quantitative ultrasound

PubMed Central

Qin, Yi-Xian; Lin, Wei; Mittra, Erik; Xia, Yi; Cheng, Jiqi; Judex, Stefan; Rubin, Clint; Müller, Ralph

2012-01-01

Microgravity induced bone loss represents a critical health problem in astronauts, particularly occurred in weight-supporting skeleton, which leads to osteopenia and increase of fracture risk. Lack of suitable evaluation modality makes it difficult for monitoring skeletal status in long term space mission and increases potential risk of complication. Such disuse osteopenia and osteoporosis compromise trabecular bone density, and architectural and mechanical properties. While X-ray based imaging would not be practical in space, quantitative ultrasound may provide advantages to characterize bone density and strength through wave propagation in complex trabecular structure. This study used a scanning confocal acoustic diagnostic and navigation system (SCAN) to evaluate trabecular bone quality in 60 cubic trabecular samples harvested from adult sheep. Ultrasound image based SCAN measurements in structural and strength properties were validated by μCT and compressive mechanical testing. This result indicated a moderately strong negative correlations observed between broadband ultrasonic attenuation (BUA) and μCT-determined bone volume fraction (BV/TV, R2=0.53). Strong correlations were observed between ultrasound velocity (UV) and bone’s mechanical strength and structural parameters, i.e., bulk Young’s modulus (R2=0.67) and BV/TV (R2=0.85). The predictions for bone density and mechanical strength were significantly improved by using a linear combination of both BUA and UV, yielding R2=0.92 for BV/TV and R2=0.71 for bulk Young’s modulus. These results imply that quantitative ultrasound can characterize trabecular structural and mechanical properties through measurements of particular ultrasound parameters, and potentially provide an excellent estimation for bone’s structural integrity. PMID:23976803

Prediction of trabecular bone qualitative properties using scanning quantitative ultrasound

NASA Astrophysics Data System (ADS)

Qin, Yi-Xian; Lin, Wei; Mittra, Erik; Xia, Yi; Cheng, Jiqi; Judex, Stefan; Rubin, Clint; Müller, Ralph

2013-11-01

Microgravity induced bone loss represents a critical health problem in astronauts, particularly occurred in weight-supporting skeleton, which leads to osteopenia and increase of fracture risk. Lack of suitable evaluation modality makes it difficult for monitoring skeletal status in long term space mission and increases potential risk of complication. Such disuse osteopenia and osteoporosis compromise trabecular bone density, and architectural and mechanical properties. While X-ray based imaging would not be practical in space, quantitative ultrasound may provide advantages to characterize bone density and strength through wave propagation in complex trabecular structure. This study used a scanning confocal acoustic diagnostic and navigation system (SCAN) to evaluate trabecular bone quality in 60 cubic trabecular samples harvested from adult sheep. Ultrasound image based SCAN measurements in structural and strength properties were validated by μCT and compressive mechanical testing. This result indicated a moderately strong negative correlations observed between broadband ultrasonic attenuation (BUA) and μCT-determined bone volume fraction (BV/TV, R2=0.53). Strong correlations were observed between ultrasound velocity (UV) and bone's mechanical strength and structural parameters, i.e., bulk Young's modulus (R2=0.67) and BV/TV (R2=0.85). The predictions for bone density and mechanical strength were significantly improved by using a linear combination of both BUA and UV, yielding R2=0.92 for BV/TV and R2=0.71 for bulk Young's modulus. These results imply that quantitative ultrasound can characterize trabecular structural and mechanical properties through measurements of particular ultrasound parameters, and potentially provide an excellent estimation for bone's structural integrity.

Model for the alpha and beta shear-mechanical properties of supercooled liquids and its comparison to squalane data

NASA Astrophysics Data System (ADS)

Hecksher, Tina; Olsen, Niels Boye; Dyre, Jeppe C.

2017-04-01

This paper presents data for supercooled squalane's frequency-dependent shear modulus covering frequencies from 10 mHz to 30 kHz and temperatures from 168 K to 190 K; measurements are also reported for the glass phase down to 146 K. The data reveal a strong mechanical beta process. A model is proposed for the shear response of the metastable equilibrium liquid phase of supercooled liquids. The model is an electrical equivalent-circuit characterized by additivity of the dynamic shear compliances of the alpha and beta processes. The nontrivial parts of the alpha and beta processes are each represented by a "Cole-Cole retardation element" defined as a series connection of a capacitor and a constant-phase element, resulting in the Cole-Cole compliance function well-known from dielectrics. The model, which assumes that the high-frequency decay of the alpha shear compliance loss varies with the angular frequency as ω-1 /2, has seven parameters. Assuming time-temperature superposition for the alpha and beta processes separately, the number of parameters varying with temperature is reduced to four. The model provides a better fit to the data than an equally parametrized Havriliak-Negami type model. From the temperature dependence of the best-fit model parameters, the following conclusions are drawn: (1) the alpha relaxation time conforms to the shoving model; (2) the beta relaxation loss-peak frequency is almost temperature independent; (3) the alpha compliance magnitude, which in the model equals the inverse of the instantaneous shear modulus, is only weakly temperature dependent; (4) the beta compliance magnitude decreases by a factor of three upon cooling in the temperature range studied. The final part of the paper briefly presents measurements of the dynamic adiabatic bulk modulus covering frequencies from 10 mHz to 10 kHz in the temperature range from 172 K to 200 K. The data are qualitatively similar to the shear modulus data by having a significant beta process. A single-order-parameter framework is suggested to rationalize these similarities.

Model for the alpha and beta shear-mechanical properties of supercooled liquids and its comparison to squalane data.

PubMed

Hecksher, Tina; Olsen, Niels Boye; Dyre, Jeppe C

2017-04-21

This paper presents data for supercooled squalane's frequency-dependent shear modulus covering frequencies from 10 mHz to 30 kHz and temperatures from 168 K to 190 K; measurements are also reported for the glass phase down to 146 K. The data reveal a strong mechanical beta process. A model is proposed for the shear response of the metastable equilibrium liquid phase of supercooled liquids. The model is an electrical equivalent-circuit characterized by additivity of the dynamic shear compliances of the alpha and beta processes. The nontrivial parts of the alpha and beta processes are each represented by a "Cole-Cole retardation element" defined as a series connection of a capacitor and a constant-phase element, resulting in the Cole-Cole compliance function well-known from dielectrics. The model, which assumes that the high-frequency decay of the alpha shear compliance loss varies with the angular frequency as ω -1/2 , has seven parameters. Assuming time-temperature superposition for the alpha and beta processes separately, the number of parameters varying with temperature is reduced to four. The model provides a better fit to the data than an equally parametrized Havriliak-Negami type model. From the temperature dependence of the best-fit model parameters, the following conclusions are drawn: (1) the alpha relaxation time conforms to the shoving model; (2) the beta relaxation loss-peak frequency is almost temperature independent; (3) the alpha compliance magnitude, which in the model equals the inverse of the instantaneous shear modulus, is only weakly temperature dependent; (4) the beta compliance magnitude decreases by a factor of three upon cooling in the temperature range studied. The final part of the paper briefly presents measurements of the dynamic adiabatic bulk modulus covering frequencies from 10 mHz to 10 kHz in the temperature range from 172 K to 200 K. The data are qualitatively similar to the shear modulus data by having a significant beta process. A single-order-parameter framework is suggested to rationalize these similarities.

Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

NASA Astrophysics Data System (ADS)

Kavanoz, H. B.

2015-02-01

Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

Effect of aluminium on the compressibility of silicate perovskite

NASA Astrophysics Data System (ADS)

Daniel, Isabelle; Bass, Jay D.; Fiquet, Guillaume; Cardon, Hervé; Zhang, Jianzhong; Hanfland, Michael

2004-08-01

Volume measurements for aluminous MgSiO3 perovskite containing 5 mol% Al2O3 were carried out up to pressures of 40 GPa at ambient temperature, using monochromatic synchrotron X-ray diffraction. A least-squares refinement of the data to the Birch-Murnaghan equation of state yields the following parameters V0 = 163.234(8) Å3, KT0 = 251.5(13) GPa, K'0 = 4. Within uncertainties, the presence of 5 mol% Al2O3 in MgSiO3 perovskite induces a decrease of the bulk modulus in the range of 0% to 1.8%. Thus, KT of perovskite is affected little if at all by the presence of Al3+. This result is in excellent agreement with the values deduced from sound velocity measurements on the same sample [Jackson et al., 2004]. We discuss the possible origin of discrepancies among the different bulk moduli reported to date for aluminous perovskite. In light of recent calculations, our results are consistent with aluminium being dissolved in MgSiO3 perovskite through a coupled substitution mechanism involving the replacement of both Mg2+ and Si4+ in the dodecahedral and octahedral sites by 2 Al3+. Moreover, any slight reduction in the bulk modulus of MgSiO3 perovskite induced by the dissolution of 5 mol% Al2O3, indicates that the relative proportions of the minerals characteristic of the lower mantle, as inferred from seismological models, should not be significantly altered by the introduction of Al in the system.

Ab initio investigation of Ti2Al(C,N) solid solutions

NASA Astrophysics Data System (ADS)

Arróyave, Raymundo; Radovic, Miladin

2011-10-01

Mn+1AXn phases (M: early transition metal, A: IIIA- or IVA-group element, X: carbon or nitrogen) are layered ternary compounds that possess both metal- and ceramic-like properties with numerous potential applications in bulk and thin film forms, particularly under high-temperature conditions. In this work, we use the cluster expansion formalism to investigate the energetics of C-N interactions across the entire Ti2AlC-Ti2AlN composition range. It is shown that there is a definite tendency for ordering in the C,N sublattice. However, the molar volume and bulk modulus of the ordered structures found along the Ti2AlC-Ti2AlN composition range show small deviations from the (linear) rule of mixing, indicating that despite the ordering tendencies, the C-N interactions are not strong and the solution becomes disordered at relatively low temperatures. Random solid solutions of Ti2AlC1-xNx are simulated using special quasirandom structures (SQS) with x=0.25, 0.50, and 0.75. The thermodynamic properties of these structures are compared to those of the structures found to belong to the ground state through the cluster expansion approach. It is found that the structural properties of these approximations to random alloys do not deviate significantly from Vegard's law. The trend in the structural parameters of these SQS are found to agree well with available experimental data and the predictions of the bulk modulus suggest a very weak alloying effect—with respect to Vegard's law—on the elastic properties of Ti2AlC1-xNx.

Static and Dynamic Moduli of Malm Carbonate: A Poroelastic Correlation

NASA Astrophysics Data System (ADS)

Hassanzadegan, Alireza; Guérizec, Romain; Reinsch, Thomas; Blöcher, Guido; Zimmermann, Günter; Milsch, Harald

2016-08-01

The static and poroelastic moduli of a porous rock, e.g., the drained bulk modulus, can be derived from stress-strain curves in rock mechanical tests, and the dynamic moduli, e.g., dynamic Poisson's ratio, can be determined by acoustic velocity and bulk density measurements. As static and dynamic elastic moduli are different, a correlation is often required to populate geomechanical models. A novel poroelastic approach is introduced to correlate static and dynamic bulk moduli of outcrop analogues samples, representative of Upper-Malm reservoir rock in the Molasse basin, southwestern Germany. Drained and unjacketed poroelastic experiments were performed at two different temperature levels (30 and 60°C). For correlating the static and dynamic elastic moduli, a drained acoustic velocity ratio is introduced, corresponding to the drained Poisson's ratio in poroelasticity. The strength of poroelastic coupling, i.e., the product of Biot and Skempton coefficients here, was the key parameter. The value of this parameter decreased with increasing effective pressure by about 56 ~% from 0.51 at 3 MPa to 0.22 at 73 MPa. In contrast, the maximum change in P- and S-wave velocities was only 3 % in this pressure range. This correlation approach can be used in characterizing underground reservoirs, and can be employed to relate seismicity and geomechanics (seismo-mechanics).

Charge-regularized swelling kinetics of polyelectrolyte gels

NASA Astrophysics Data System (ADS)

Sen, Swati; Kundagrami, Arindam

The swelling kinetics of polyelectrolyte gels with fixed and variable degrees of ionization in salt-free solvent is studied by solving the constitutive equation of motion of the spatially and temporally varying displacement variable. Two methods for the swelling kinetics - the Bulk Modulus Method (BMM), which uses a linear stress-strain relationship (and, hence a bulk modulus), and the Stress Relaxation Method (SRM), which uses a phenomenological expression of osmotic stress, are explored to provide the spatio-temporal profiles for polymer density, osmotic stress, and degree of ionization, along with the time evolution of the gel size. Further, we obtain an analytical expression for the elastic modulus for linearized stress in the limit of small deformations. We match our theoretical profiles with the experiments of swelling of PNIPAM (uncharged) and Imidazolium-based (charged) minigels available in the literature. Ministry of Human Resource Development (MHRD), Government of India.

Elastic, magnetic and electronic properties of iridium phosphide Ir 2P

DOE PAGES

Wang, Pei; Wang, Yonggang; Wang, Liping; ...

2016-02-24

Cubic (space group: Fm3¯m) iridium phosphide, Ir 2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir 2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B 0 = 306(6) GPa and its pressure derivative B 0'= 6.4(5). Such a high bulk modulus attributed to the short and strongly covalent Ir-P bonds as revealed by first – principles calculations and three-dimensionally distributed [IrP 4] tetrahedron network. Indentation testing on a well–sintered polycrystalline sample yielded the hardness of 11.8(4) GPa. Relatively lowmore » shear modulus of ~64 GPa from theoretical calculations suggests a complicated overall bonding in Ir 2P with metallic, ionic, and covalent characteristics. Additionally, a spin glass behavior is indicated by magnetic susceptibility measurements.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Pei; Wang, Yonggang; Wang, Liping

Cubic (space group: Fm3¯m) iridium phosphide, Ir 2P, has been synthesized at high pressure and high temperature. Angle-dispersive synchrotron X-ray diffraction measurements on Ir 2P powder using a diamond-anvil cell at room temperature and high pressures (up to 40.6 GPa) yielded a bulk modulus of B 0 = 306(6) GPa and its pressure derivative B 0'= 6.4(5). Such a high bulk modulus attributed to the short and strongly covalent Ir-P bonds as revealed by first – principles calculations and three-dimensionally distributed [IrP 4] tetrahedron network. Indentation testing on a well–sintered polycrystalline sample yielded the hardness of 11.8(4) GPa. Relatively lowmore » shear modulus of ~64 GPa from theoretical calculations suggests a complicated overall bonding in Ir 2P with metallic, ionic, and covalent characteristics. Additionally, a spin glass behavior is indicated by magnetic susceptibility measurements.« less

FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Ekta, E-mail: jainekta05@gmail.com; Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulusmore » (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.« less

Bulk Modulus Relaxation in Partially Molten Dunite?

NASA Astrophysics Data System (ADS)

Jackson, I.; Cline, C. J., II

2016-12-01

Synthetic solgel-derived Fo90 olivine was mixed with 3.5 wt % basaltic glass and hot-pressed within Ni/Fe foil to produce a dense aggregate expected to contain a small melt fraction at temperatures ≥ 1100°C. This specimen was precision ground and tested in both torsional and flexural forced oscillation to determine the relaxation behavior of both shear (G) and bulk (K) moduli at seismic frequencies. A recent upgrade of our experimental facility allows such measurements to be made without alteration of the driver/detector geometry, and uses an oscillating bending force rather than a bending moment, as previously described. The torsional and flexural tests were conducted in a gas apparatus at 200 MPa confining pressure, with oscillation periods ranging between 1 and 1000 s, during slow staged-cooling from 1300 to 25°C. Shear modulus and associated dissipation data are consistent with those for melt-bearing olivine specimens previously tested in torsion, with a pronounced dissipation peak superimposed on high-temperature background within the 1-1000 s observational window at temperatures of 1100-1200°C. A filament elongation model relates the observed flexural measurements to the variations along the experimental assembly of the complex Young's modulus (E*), bending moment and diametral moment of inertia. With E* given by 1/E*=1/(3G*) + 1/(9K*), and the complex shear modulus (G*) derived from torsional oscillation, any relaxation of K can be identified. Preliminary modeling shows that the viscoelastic properties in flexure are broadly consistent with those expected from the shear-mode viscoelasticity with anharmonic (real) values of K. However, some discrepancies between modeled results and flexure data at super-solidus temperatures require further investigation of possible differences in shear modulus relaxation between the torsional and flexural modes, and of potential relaxation of the bulk modulus through stress-induced changes in melt redistribution and/or proportions of coexisting crystalline and melt phases.

Charge-regularized swelling kinetics of polyelectrolyte gels: Elasticity and diffusion

NASA Astrophysics Data System (ADS)

Sen, Swati; Kundagrami, Arindam

2017-11-01

We apply a recently developed method [S. Sen and A. Kundagrami, J. Chem. Phys. 143, 224904 (2015)], using a phenomenological expression of osmotic stress, as a function of polymer and charge densities, hydrophobicity, and network elasticity for the swelling of spherical polyelectrolyte (PE) gels with fixed and variable charges in a salt-free solvent. This expression of stress is used in the equation of motion of swelling kinetics of spherical PE gels to numerically calculate the spatial profiles for the polymer and free ion densities at different time steps and the time evolution of the size of the gel. We compare the profiles of the same variables obtained from the classical linear theory of elasticity and quantitatively estimate the bulk modulus of the PE gel. Further, we obtain an analytical expression of the elastic modulus from the linearized expression of stress (in the small deformation limit). We find that the estimated bulk modulus of the PE gel decreases with the increase of its effective charge for a fixed degree of deformation during swelling. Finally, we match the gel-front locations with the experimental data, taken from the measurements of charged reversible addition-fragmentation chain transfer gels to show an increase in gel-size with charge and also match the same for PNIPAM (uncharged) and imidazolium-based (charged) minigels, which specifically confirms the decrease of the gel modulus value with the increase of the charge. The agreement between experimental and theoretical results confirms general diffusive behaviour for swelling of PE gels with a decreasing bulk modulus with increasing degree of ionization (charge). The new formalism captures large deformations as well with a significant variation of charge content of the gel. It is found that PE gels with large deformation but same initial size swell faster with a higher charge.

Mapping of elasticity and damping in an α + β titanium alloy through atomic force acoustic microscopy

PubMed Central

Phani, M Kalyan; Kumar, Anish; Jayakumar, T; Samwer, Konrad

2015-01-01

Summary The distribution of elastic stiffness and damping of individual phases in an α + β titanium alloy (Ti-6Al-4V) measured by using atomic force acoustic microscopy (AFAM) is reported in the present study. The real and imaginary parts of the contact stiffness k * are obtained from the contact-resonance spectra and by using these two quantities, the maps of local elastic stiffness and the damping factor are derived. The evaluation of the data is based on the mass distribution of the cantilever with damped flexural modes. The cantilever dynamics model considering damping, which was proposed recently, has been used for mapping of indentation modulus and damping of different phases in a metallic structural material. The study indicated that in a Ti-6Al-4V alloy the metastable β phase has the minimum modulus and the maximum damping followed by α′- and α-phases. Volume fractions of the individual phases were determined by using a commercial material property evaluation software and were validated by using X-ray diffraction (XRD) and electron back-scatter diffraction (EBSD) studies on one of the heat-treated samples. The volume fractions of the phases and the modulus measured through AFAM are used to derive average modulus of the bulk sample which is correlated with the bulk elastic properties obtained by ultrasonic velocity measurements. The average modulus of the specimens estimated by AFAM technique is found to be within 5% of that obtained by ultrasonic velocity measurements. The effect of heat treatments on the ultrasonic attenuation in the bulk sample could also be understood based on the damping measurements on individual phases using AFAM. PMID:25977847

Mapping of elasticity and damping in an α + β titanium alloy through atomic force acoustic microscopy.

PubMed

Phani, M Kalyan; Kumar, Anish; Jayakumar, T; Arnold, Walter; Samwer, Konrad

2015-01-01

The distribution of elastic stiffness and damping of individual phases in an α + β titanium alloy (Ti-6Al-4V) measured by using atomic force acoustic microscopy (AFAM) is reported in the present study. The real and imaginary parts of the contact stiffness k (*) are obtained from the contact-resonance spectra and by using these two quantities, the maps of local elastic stiffness and the damping factor are derived. The evaluation of the data is based on the mass distribution of the cantilever with damped flexural modes. The cantilever dynamics model considering damping, which was proposed recently, has been used for mapping of indentation modulus and damping of different phases in a metallic structural material. The study indicated that in a Ti-6Al-4V alloy the metastable β phase has the minimum modulus and the maximum damping followed by α'- and α-phases. Volume fractions of the individual phases were determined by using a commercial material property evaluation software and were validated by using X-ray diffraction (XRD) and electron back-scatter diffraction (EBSD) studies on one of the heat-treated samples. The volume fractions of the phases and the modulus measured through AFAM are used to derive average modulus of the bulk sample which is correlated with the bulk elastic properties obtained by ultrasonic velocity measurements. The average modulus of the specimens estimated by AFAM technique is found to be within 5% of that obtained by ultrasonic velocity measurements. The effect of heat treatments on the ultrasonic attenuation in the bulk sample could also be understood based on the damping measurements on individual phases using AFAM.

Mechanical improvement of metal reinforcement rings for a finite ring-shaped superconducting bulk

NASA Astrophysics Data System (ADS)

Huang, Chen-Guang; Zhou, You-He

2018-03-01

As a key technique, reinforcement of type-II superconducting bulks with metal rings can efficiently improve their mechanical properties to enhance the maximum trapped field. In this paper, we study the magnetostrictive and fracture behaviors of a finite superconducting ring bulk reinforced by three typical reinforcing structures composed of metal rings during the magnetizing process by means of the minimization of magnetic energy and the finite element method. After a field-dependent critical current density is adopted, the magnetostriction, pinning-induced stress, and crack tip stress intensity factor are calculated considering the demagnetization effects. The results show that the mechanical properties of the ring bulk are strongly dependent on the reinforcing structure and the material and geometrical parameters of the metal rings. Introducing the metal ring can significantly reduce the hoop stress, and the reduction effect by internal reinforcement is much improved relative to external reinforcement. By comparison, bilateral reinforcement seems to be the best candidate structure. Only when the metal rings have particular Young's modulus and radial thickness will they contribute to improve the mechanical properties the most. In addition, if an edge crack is pre-existing in the ring bulk, the presence of metal rings can effectively avoid crack propagation since it reduces the crack tip stress intensity factor by nearly one order of magnitude.

Physical and chemical properties of some new perfluoropolyalkylether lubricants prepared by direct fluorination

NASA Technical Reports Server (NTRS)

Jones, W. R., Jr.; Bierschenk, T. R.; Juhlke, T. J.; Kawa, H.; Lagow, R. J.

1993-01-01

A series of perfluoropolyalkylether (PFPAE) fluids was synthesized by direct fluorination. Viscosity-temperature properties, oxidation stabilities, oxidation-corrosion properties, bulk modulus, lubricity, surface tension and density were measured. It was shown that as the carbon to oxygen ratio in the polymer repeating unit decreases, the viscometric properties improve, the fluids may become poorer boundary lubricants, the bulk modulus increases, the surface tension increases and the fluid density increases. The presence of difluoromethylene oxide units in the polymer does not significantly lower the oxidation and oxidation-corrosion stabilities as long as the difluoromethylene oxide units are separated by other units.

The velocity, refractive index, and equation of state of liquid ammonia at high temperatures and high pressures.

PubMed

Li, Fangfei; Li, Min; Cui, Qiliang; Cui, Tian; He, Zhi; Zhou, Qiang; Zou, Guangtian

2009-10-07

The high temperature and high pressure Brillouin scattering studies of liquid ammonia have been performed in a diamond anvil cell. Acoustic velocity, refractive index, adiabatic bulk modulus, and the equation of state of liquid ammonia were determined at temperatures up to 410 K and at pressures up to the solidification point. Velocity and refractive index increase smoothly with increasing pressure along isothermals but decrease slightly with the temperature increase. The bulk modulus increases linearly with pressure and its slope dB/dP decreases slightly with increasing temperature from 6.67 at 297 K to 5.94 at 410 K.

Density-velocity equations with bulk modulus for computational hydro-acoustics

NASA Astrophysics Data System (ADS)

Lin, Po-Hsien; Chen, Yung-Yu; John Yu, S.-T.

2014-02-01

This paper reports a new set of model equations for Computational Hydro Acoustics (CHA). The governing equations include the continuity and the momentum equations. The definition of bulk modulus is used to relate density with pressure. For 3D flow fields, there are four equations with density and velocity components as the unknowns. The inviscid equations are proved to be hyperbolic because an arbitrary linear combination of the three Jacobian matrices is diagonalizable and has a real spectrum. The left and right eigenvector matrices are explicitly derived. Moreover, an analytical form of the Riemann invariants are derived. The model equations are indeed suitable for modeling wave propagation in low-speed, nearly incompressible air and water flows. To demonstrate the capability of the new formulation, we use the CESE method to solve the 2D equations for aeolian tones generated by air flows passing a circular cylinder at Re = 89,000, 46,000, and 22,000. Numerical results compare well with previously published data. By simply changing the value of the bulk modulus, the same code is then used to calculate three cases of water flows passing a cylinder at Re = 89,000, 67,000, and 44,000.

Impedance Spectroscopy and AC Conductivity Studies of Bulk 3-Amino-7-(dimethylamino)-2-methyl-hydrochloride

NASA Astrophysics Data System (ADS)

El-Shabaan, M. M.

2018-02-01

Impedance spectroscopy and alternating-current (AC) conductivity (σ AC) studies of bulk 3-amino-7-(dimethylamino)-2-methyl-hydrochloride (neutral red, NR) have been carried out over the temperature (T) range from 303 K to 383 K and frequency (f) range from 0.5 kHz to 5 MHz. Dielectric data were analyzed using the complex impedance (Z *) and complex electric modulus (M *) for bulk NR at various temperatures. The impedance loss peaks were found to shift towards high frequencies, indicating an increase in the relaxation time (τ 0) and loss in the material, with increasing temperature. For each temperature, a single depressed semicircle was observed at high frequencies, originating from the bulk transport, and a spike in the low-frequency region, resulting from the electrode effect. Fitting of these curves yielded an equivalent circuit containing a parallel combination of a resistance R and constant-phase element (CPE) Q. The carrier transport in bulk NR is governed by the correlated barrier hopping (CBH) mechanism, some parameters of which, such as the maximum barrier height (W M), charge density (N), and hopping distance (r), were determined as functions of both temperature and frequency. The frequency dependence of σ AC at different temperatures indicated that the conduction in bulk NR is a thermally activated process. The σ AC value at different frequencies increased linearly with temperature.

Comparative study of the pentamodal property of four potential pentamode microstructures

NASA Astrophysics Data System (ADS)

Huang, Yan; Lu, Xuegang; Liang, Gongying; Xu, Zhuo

2017-03-01

In this paper, a numerical comparative study is presented on the pentamodal property of four potential pentamode microstructures (three based on simple cubic and one on body-centered cubic structures) based on phonon band calculations. The finite-element method is employed to calculate the band structures, and the two essential factors of the ratio of bulk modulus B to shear modulus G and the single-mode band gap (SBG) are analyzed to quantitatively evaluate the pentamodal property. The results show that all four structures possess a higher B/G ratio than traditional materials. One of the simple cubic structures exhibits the incomplete SBG, while the three other structures exhibit complete SBG to decouple the compression and shear waves in all propagation directions. Further parametric analyses are presented investigating the effects of geometrical and material parameters on the pentamodal property of these structures. This study provides guidelines for the future design of novel pentamode microstructures possessing a high B/G ratio and a low-frequency broadband SBG.

Stiff, light, strong and ductile: nano-structured High Modulus Steel.

PubMed

Springer, H; Baron, C; Szczepaniak, A; Uhlenwinkel, V; Raabe, D

2017-06-05

Structural material development for lightweight applications aims at improving the key parameters strength, stiffness and ductility at low density, but these properties are typically mutually exclusive. Here we present how we overcome this trade-off with a new class of nano-structured steel - TiB 2 composites synthesised in-situ via bulk metallurgical spray-forming. Owing to the nano-sized dispersion of the TiB 2 particles of extreme stiffness and low density - obtained by the in-situ formation with rapid solidification kinetics - the new material has the mechanical performance of advanced high strength steels, and a 25% higher stiffness/density ratio than any of the currently used high strength steels, aluminium, magnesium and titanium alloys. This renders this High Modulus Steel the first density-reduced, high stiffness, high strength and yet ductile material which can be produced on an industrial scale. Also ideally suited for 3D printing technology, this material addresses all key requirements for high performance and cost effective lightweight design.

Uncloaking the thermodynamics of the studtite to metastudtite shear-induced transformation

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2016-07-11

The interplay between thermodynamics and mechanical properties in the transformation of studtite, (UO 2)(O 2)(H 2O) 2·2H 2O, into metastudtite, (UO 2)(O 2)(H 2O) 2, two important corrosion phases observed on the surface of uranium dioxide exposed to water, is revealed using density functional perturbation theory. Phonon calculations within the quasi-harmonic approximation predict that the standard entropy change for the (UO 2)(O 2)(H 2O) 2·2H 2O → (UO 2)(O 2)(H 2O) 2 + 2H 2O reaction is ΔS 0 = +80 J·mol –1·K –1 for the production of water in the liquid state and +389 J·mol–1·K–1 for water vapor. Similarmore » to bulk H 2O(l), the bulk modulus of (UO 2)(O 2)(H 2O) 2·2H 2O increases with temperature, contrasting with (UO 2)(O 2)(H 2O) 2 which features the typical Anderson–Gruneisen temperature dependence of oxide solids. Upon removal of interstitial H 2O in studtite, the most important changes in the shear modulus, the parameter limiting the mechanical stability, arise in the planes normal to chain propagation directions. Lastly, the present findings have important implications for the dehydration of other hygroscopic materials.« less

Uncloaking the thermodynamics of the studtite to metastudtite shear-induced transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weck, Philippe F.; Kim, Eunja

The interplay between thermodynamics and mechanical properties in the transformation of studtite, (UO 2)(O 2)(H 2O) 2·2H 2O, into metastudtite, (UO 2)(O 2)(H 2O) 2, two important corrosion phases observed on the surface of uranium dioxide exposed to water, is revealed using density functional perturbation theory. Phonon calculations within the quasi-harmonic approximation predict that the standard entropy change for the (UO 2)(O 2)(H 2O) 2·2H 2O → (UO 2)(O 2)(H 2O) 2 + 2H 2O reaction is ΔS 0 = +80 J·mol –1·K –1 for the production of water in the liquid state and +389 J·mol–1·K–1 for water vapor. Similarmore » to bulk H 2O(l), the bulk modulus of (UO 2)(O 2)(H 2O) 2·2H 2O increases with temperature, contrasting with (UO 2)(O 2)(H 2O) 2 which features the typical Anderson–Gruneisen temperature dependence of oxide solids. Upon removal of interstitial H 2O in studtite, the most important changes in the shear modulus, the parameter limiting the mechanical stability, arise in the planes normal to chain propagation directions. Lastly, the present findings have important implications for the dehydration of other hygroscopic materials.« less

Thermal equation of state of NaMg0.5Si2.5O6 and new data on the compressibility of clinopyroxenes

NASA Astrophysics Data System (ADS)

Dymshits, A. M.; Sharygin, I. S.; Podborodnikov, I. V.; Litasov, K. D.; Shatskiy, A. F.; Otani, E.; Pushcharovskii, D. Yu.

2015-03-01

The results of studies of the P-V-T equations of state (EOS) of Na-pyroxene using the multi-anvil technique and synchrotron radiation at pressures up to 15.3 GPa and temperatures up to 1673 K are presented. By fitting the Birch-Murnaghan EOS, the following parameters were determined: V 0 = 407.2 (5) Å3, the space group P2/ n, K T0 = 103 (2) GPa, K T0 = 6.2 (7), ∂ K T /∂ T = -0.018 (7), α = 3.38(13) + 0.65(62) T. Thus, despite the small volume of the cell, Na-pyroxene has a sufficiently high bulk modulus. This can be caused by the appearance of antipathetic bonds in Na-polyhedron, Si-tetrahedra rotation, and the ordering of Mg and Si cations in the M1 position. Thus, it is substantiated that the phase transformations in the minerals accompanied by the presence of Si in octahedral coordination are characterized by a significant change in the physical characteristics, such as density (ρ) and bulk modulus ( K T ). Such transformations occurring in the minerals and deep Earth can lead to significant jumps in the seismic wave velocities. Therefore, the presence of phases with silicon in sixfold coordination, such as Na-Ca majoritic garnet is of fundamental importance for understanding the Earth's upper mantle.

Light transmittance and micro-mechanical properties of bulk fill vs. conventional resin based composites.

PubMed

Bucuta, Stefan; Ilie, Nicoleta

2014-11-01

The aim of this study was to quantify the blue light that passes through different incremental thicknesses of bulk fill in comparison to conventional resin-based composites (RBCs) and to relate it to the induced mechanical properties. Seven bulk fill, five nanohybrid and two flowable RBCs were analysed. Specimens (n = 5) of three incremental thicknesses (2, 4 and 6 mm) were cured from the top for 20 s, while at the bottom, a spectrometer monitored in real time the transmitted irradiance. Micro-mechanical properties (Vickers hardness, HV, and indentation modulus, E) were measured at the top and bottom after 24 h of storage in distilled water at 37 °C. Electron microscope images were taken for assessing the filler distribution and size. Bulk fill RBCs (except SonicFill) were more translucent than conventional RBCs. Low-viscosity bulk fill materials showed the lowest mechanical properties. HV depends highly on the following parameters: material (ηp (2) = 0.952), incremental thickness (0.826), filler volume (0.747), filler weight (0.746) and transmitted irradiance (0.491). The bottom-to-top HV ratio (HVbt) was higher than 80 % in all materials in 2- and 4-mm increments (except for Premise), whereas in 6-mm increments, this is valid only in four bulk fill materials (Venus Bulk Fill, SDR, x-tra fil, Tetric EvoCeram Bulk Fill). The depth of cure is dependent on the RBC's translucency. Low-viscosity bulk fill RBCs have lower mechanical properties than all other types of analysed materials. All bulk fill RBCs (except SonicFill) are more translucent for blue light than conventional RBCs. Although bulk fill RBCs are generally more translucent, the practitioner has to follow the manufacturer's recommendations on curing technique and maximum incremental thickness.

Short-range correlations control the G/K and Poisson ratios of amorphous solids and metallic glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaccone, Alessio; Terentjev, Eugene M.

2014-01-21

The bulk modulus of many amorphous materials, such as metallic glasses, behaves nearly in agreement with the assumption of affine deformation, namely that the atoms are displaced just by the amount prescribed by the applied strain. In contrast, the shear modulus behaves as for nonaffine deformations, with additional displacements due to the structural disorder which induce a marked material softening to shear. The consequence is an anomalously large ratio of the bulk modulus to the shear modulus for disordered materials characterized by dense atomic packing, but not for random networks with point atoms. We explain this phenomenon with a microscopicmore » derivation of the elastic moduli of amorphous solids accounting for the interplay of nonaffinity and short-range particle correlations due to excluded volume. Short-range order is responsible for a reduction of the nonaffinity which is much stronger under compression, where the geometric coupling between nonaffinity and the deformation field is strong, whilst under shear this coupling is weak. Predictions of the Poisson ratio based on this model allow us to rationalize the trends as a function of coordination and atomic packing observed with many amorphous materials.« less

Elastic Properties across the y→α Volume Collapse in Cerium versus Pressure and Temperature

DOE PAGES

Lipp, M. J.; Jenei, Zs.; Cynn, H.; ...

2017-10-31

Here, the longitudinal and transverse sound speeds, c L and c T, of polycrystalline cerium were measured isothermally vs pressure up to the critical temperature across the iso-structural γ-α volume collapse (VC) phase transition. We deduce values for the adiabatic bulk modulus BS, the shear modulus G = ρc T 2, the Poisson’s ratio ν and the Debye temperature, θ D(p). We find that the elastic constant C 12 is solely responsible for the decrease of B S with pressure towards the VC at RT. With increasing temperature, the lattice contribution ΔS vib(γ→α) to the total entropy change across themore » VC decreases more rapidly to zero than the total entropy itself suggesting that another mechanism, possibly disorder, assists in stabilizing the γ-phase entropically against the α-phase. Also, with increasing temperature, the Poisson’s ratio becomes negative near the VC transition, meaning that cerium metal takes on auxetic characteristics over a small pressure range. At the critical point the Poisson’s ratio ought to be -1, since the isothermal bulk modulus vanishes and the shear modulus remains nonzero.« less

Elastic Properties across the y→α Volume Collapse in Cerium versus Pressure and Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lipp, M. J.; Jenei, Zs.; Cynn, H.

Here, the longitudinal and transverse sound speeds, c L and c T, of polycrystalline cerium were measured isothermally vs pressure up to the critical temperature across the iso-structural γ-α volume collapse (VC) phase transition. We deduce values for the adiabatic bulk modulus BS, the shear modulus G = ρc T 2, the Poisson’s ratio ν and the Debye temperature, θ D(p). We find that the elastic constant C 12 is solely responsible for the decrease of B S with pressure towards the VC at RT. With increasing temperature, the lattice contribution ΔS vib(γ→α) to the total entropy change across themore » VC decreases more rapidly to zero than the total entropy itself suggesting that another mechanism, possibly disorder, assists in stabilizing the γ-phase entropically against the α-phase. Also, with increasing temperature, the Poisson’s ratio becomes negative near the VC transition, meaning that cerium metal takes on auxetic characteristics over a small pressure range. At the critical point the Poisson’s ratio ought to be -1, since the isothermal bulk modulus vanishes and the shear modulus remains nonzero.« less

Coupling Field Theory with Mesoscopic Dynamical Simulations of Multicomponent Lipid Bilayers

PubMed Central

McWhirter, J. Liam; Ayton, Gary; Voth, Gregory A.

2004-01-01

A method for simulating a two-component lipid bilayer membrane in the mesoscopic regime is presented. The membrane is modeled as an elastic network of bonded points; the spring constants of these bonds are parameterized by the microscopic bulk modulus estimated from earlier atomistic nonequilibrium molecular dynamics simulations for several bilayer mixtures of DMPC and cholesterol. The modulus depends on the composition of a point in the elastic membrane model. The dynamics of the composition field is governed by the Cahn-Hilliard equation where a free energy functional models the coupling between the composition and curvature fields. The strength of the bonds in the elastic network are then modulated noting local changes in the composition and using a fit to the nonequilibrium molecular dynamics simulation data. Estimates for the magnitude and sign of the coupling parameter in the free energy model are made treating the bending modulus as a function of composition. A procedure for assigning the remaining parameters in the free energy model is also outlined. It is found that the square of the mean curvature averaged over the entire simulation box is enhanced if the strength of the bonds in the elastic network are modulated in response to local changes in the composition field. We suggest that this simulation method could also be used to determine if phase coexistence affects the stress response of the membrane to uniform dilations in area. This response, measured in the mesoscopic regime, is already known to be conditioned or renormalized by thermal undulations. PMID:15347594

First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

NASA Astrophysics Data System (ADS)

Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

2017-01-01

Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11-C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

A model for the influence of pressure on the bulk modulus and the influence of temperature on the solidification pressure for liquid lubricants

NASA Technical Reports Server (NTRS)

Jacobson, B. O.; Vinet, P.

1986-01-01

Two pressure chambers, for compression experiments with liquids from zero to 2.2 GPa pressure, are described. The experimentally measured compressions are then compared to theoretical values given by an isothermal model of equation of state recently introduced for solids. The model describes the pressure and bulk modulus as a function of compression for different types of lubricants with a very high accuracy up to the pressure limit of the high pressure chamber used (2.2 GPa). In addition the influence of temperature on static solidification pressure was found to be a simple function of the thermal expansion of the fluid.

Scattering theory derivation of a 3D acoustic cloaking shell.

PubMed

Cummer, Steven A; Popa, Bogdan-Ioan; Schurig, David; Smith, David R; Pendry, John; Rahm, Marco; Starr, Anthony

2008-01-18

Through acoustic scattering theory we derive the mass density and bulk modulus of a spherical shell that can eliminate scattering from an arbitrary object in the interior of the shell--in other words, a 3D acoustic cloaking shell. Calculations confirm that the pressure and velocity fields are smoothly bent and excluded from the central region as for previously reported electromagnetic cloaking shells. The shell requires an anisotropic mass density with principal axes in the spherical coordinate directions and a radially dependent bulk modulus. The existence of this 3D cloaking shell indicates that such reflectionless solutions may also exist for other wave systems that are not isomorphic with electromagnetics.

Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

NASA Astrophysics Data System (ADS)

Barakat, T.

2011-12-01

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.

Friction of sodium alginate hydrogel scaffold fabricated by 3-D printing.

PubMed

Yang, Qian; Li, Jian; Xu, Heng; Long, Shijun; Li, Xuefeng

2017-04-01

A rapid prototyping technology, formed by three-dimensional (3-D) printing and then crosslinked by spraying Ca 2+ solution, is developed to fabricate a sodium alginate (SA) hydrogel scaffold. The porosity, swelling ratio, and compression modulus of the scaffold are investigated. A friction mechanism is developed by studying the reproducible friction behavior. Our results show that the scaffold can have 3-D structure with a porosity of 52%. The degree of swelling of the SA hydrogel scaffold is 8.5, which is nearly the same as bulk SA hydrogel. SA hydrogel exhibits better compressive resilience than bulk hydrogel despite its lower compressive modulus compared to bulk hydrogel. The SA hydrogel scaffold exhibits a higher frictional force at low sliding velocity (10 -6 to 10 -3  m/s) compared to bulk SA hydrogel, and they are equal at high sliding velocity (10 -2 to 1 m/s). For a small pressure (0.3 kPa), the SA hydrogel scaffold shows good friction reproducibility. In contrast, bulk SA hydrogel shows poor reproducibility with respect to friction behavior. The differences in friction behaviors between the SA hydrogel scaffold and bulk SA hydrogel are related to the structure of the scaffold, which can keep a stable hydrated lubrication layer.

Acoustic and elastic waves in metamaterials for underwater applications

NASA Astrophysics Data System (ADS)

Titovich, Alexey S.

Elastic effects in acoustic metamaterials are investigated. Water-based periodic arrays of elastic scatterers, sonic crystals, suffer from low transmission due to the impedance and index mismatch of typical engineering materials with water. A new type of acoustic metamaterial element is proposed that can be tuned to match the acoustic properties of water in the quasi-static regime. The element comprises a hollow elastic cylindrical shell fitted with an optimized internal substructure consisting of a central mass supported by an axisymmetric distribution of elastic stiffeners, which dictate the shell's effective bulk modulus and density. The derived closed form scattering solution for this system shows that the subsonic flexural waves excited in the shell by the attachment of stiffeners are suppressed by including a sufficiently large number of such stiffeners. As an example of refraction-based wave steering, a cylindrical-to-plane wave lens is designed by varying the bulk modulus in the array according to the conformal mapping of a unit circle to a square. Elastic shells provide rich scattering properties, mainly due to their ability to support highly dispersive flexural waves. Analysis of flexural-borne waves on a pair of shells yields an analytical expression for the width of a flexural resonance, which is then used with the theory of multiple scattering to accurately predict the splitting of the resonance frequency. This analysis leads to the discovery of the acoustic Poisson-like effect in a periodic wave medium. This effect redirects an incident acoustic wave by 90° in an otherwise acoustically transparent sonic crystal. An unresponsive "deaf" antisymmetric mode locked to band gap boundaries is unlocked by matching Bragg scattering with a quadrupole flexural resonance of the shell. The dynamic effect causes normal unidirectional wave motion to strongly couple to perpendicular motion, analogous to the quasi-static Poisson effect in solids. The Poisson-like effect is demonstrated using the first flexural resonance of an acrylic shell. This represent a new type of material which cannot be accurately described as an effective acoustic medium. The study concludes with an analysis of a non-zero shear modulus in a pentamode cloak via the two-scale method with the shear modulus as the perturbation parameter.

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Practice; criteria; provisions; mathematical descriptions: Examples

NASA Astrophysics Data System (ADS)

Wijdieks, J.

1983-06-01

Waterhammer is defined as the appearance of pressure changes in closed conduits caused by velocity changes with time of the flow. Therefore waterhammer may occur in all kinds of pipelines in which flow changes occur over time: long or short pipelines for oil, sewage, drinking water, cooling water, slurry, coal slurry, chemicals, and in fresh water or city heating networks. The phenomenon of waterhammer is discussed herein. Specific parameters addressed include: the practical causes of waterhammer, cavitation flow, overpressure, vapor pressures, bulk modulus, continuous and discontinuous flow, and provisions to prevent waterhammer. Calculation of waterhammer is presented along with a mathematical description thereof. Hydraulic equipment (valves, pumps, surge towers) is also discussed.

A force field for dynamic Cu-BTC metal-organic framework.

PubMed

Zhao, Lei; Yang, Qingyuan; Ma, Qintian; Zhong, Chongli; Mi, Jianguo; Liu, Dahuan

2011-02-01

A new force field that can describe the flexibility of Cu-BTC metal-organic framework (MOF) was developed in this work. Part of the parameters were obtained using density functional theory calculations, and the others were taken from other force fields. The new force field could reproduce well the experimental crystal structure, negative thermal expansion, vibrational properties as well as adsorption behavior in Cu-BTC. In addition, the bulk modulus of Cu-BTC was predicted using the new force field. We believe the new force field is useful in understanding the structure-property relationships for MOFs, and the approach can be extended to other MOFs.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Malozovsky, Yuriy; Franklin, LaShounda; Bagayoko, Diola

2018-02-01

We present results from first principle, local density approximation (LDA) calculations of electronic, transport, and bulk properties of iron pyrite (FeS2). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, total and partial densities of states, electron effective masses, and the bulk modulus. Our calculated indirect band gap of 0.959 eV (0.96), using an experimental lattice constant of 5.4166 Å, at room temperature, is in agreement with the measured indirect values, for bulk samples, ranging from 0.84 eV to 1.03 ± 0.05 eV. Our calculated bulk modulus of 147 GPa is practically in agreement with the experimental value of 145 GPa. The calculated, partial densities of states reproduced the splitting of the Fe d bands to constitute the dominant upper most valence and lower most conduction bands, separated by the generally accepted, indirect, experimental band gap of 0.95 eV.

Shear elasticity and shear relaxation in glass-forming polymer melts and films

NASA Astrophysics Data System (ADS)

Baschnagel, Jorg

The shear modulus G can be thought of as an order parameter distinguishing the liquid (G = 0) from the glass (solid, G > 0). Here we present results from molecular dynamics simulations for the temperature (T) dependence of G. Our simulations examine a coarse-grained polymer model for bulk polymer melts and free-standing films of various thicknesses. For the bulk we apply two methods to calculate G (T) : a method based on the fluctuations of the wave-vector dependent strain and the ``stress-fluctuation formalism'' which determines G from the fluctuations of the shear stress (in different thermodynamic ensembles). We discuss both methods, show that they give consistent results, and also compare the resulting G with estimates of the nonergodicity parameter from the shear-stress auto-correlation function and the monomer mean-square displacement. The analysis is then extended to free-standing films. We find that the presence of the free interfaces weakens the shear rigidity of the polymer glass relative to the bulk. We discuss the dependence of this effect on film thickness and on the distance to the free interface and compare our results to similar findings in the literature. in collaboration with I. Kriuchevskyi, J. P. Wittmer, H. Meyer (all Université de Strasbourg, Institut Charles Sadron) and H. Xu (Institut Jean Barriol, Université de Lorraine & CNRS, France).

Nanoindentation study of bulk zirconium hydrides at elevated temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cinbiz, Mahmut Nedim; Balooch, Mehdi; Hu, Xunxiang

Here, the mechanical properties of zirconium hydrides was studied using nano-indentation technique at a temperature range of 25 – 400 °C. Temperature dependency of reduced elastic modulus and hardness of δ- and ε-zirconium hydrides were obtained by conducting nanoindentation experiments on the bulk hydride samples with independently heating capability of indenter and heating stage. The reduced elastic modulus of δ-zirconium hydride (H/Zr ratio =1.61) decreased from ~113 GPa to ~109 GPa while temperature increased from room temperature to 400°C. For ε-zirconium hydrides (H/Zr ratio=1.79), the reduced elastic modulus decreased from 61 GPa to 54 GPa as temperature increased from roommore » temperature to 300 °C. Whereas, hardness of δ-zirconium hydride significantly decreased from 4.1 GPa to 2.41 GPa when temperature increased from room temperature to 400 °C. Similarly, hardness of ε-zirconium hydride decreased from 3.06 GPa to 2.19 GPa with temperature increase from room temperature to 300°C.« less

Nanoindentation study of bulk zirconium hydrides at elevated temperatures

DOE PAGES

Cinbiz, Mahmut Nedim; Balooch, Mehdi; Hu, Xunxiang; ...

2017-08-02

Here, the mechanical properties of zirconium hydrides was studied using nano-indentation technique at a temperature range of 25 – 400 °C. Temperature dependency of reduced elastic modulus and hardness of δ- and ε-zirconium hydrides were obtained by conducting nanoindentation experiments on the bulk hydride samples with independently heating capability of indenter and heating stage. The reduced elastic modulus of δ-zirconium hydride (H/Zr ratio =1.61) decreased from ~113 GPa to ~109 GPa while temperature increased from room temperature to 400°C. For ε-zirconium hydrides (H/Zr ratio=1.79), the reduced elastic modulus decreased from 61 GPa to 54 GPa as temperature increased from roommore » temperature to 300 °C. Whereas, hardness of δ-zirconium hydride significantly decreased from 4.1 GPa to 2.41 GPa when temperature increased from room temperature to 400 °C. Similarly, hardness of ε-zirconium hydride decreased from 3.06 GPa to 2.19 GPa with temperature increase from room temperature to 300°C.« less

High pressure phase transformation in uranium carbide: A first principle study

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-02-01

First principles calculations have been carried out to analyze structural, elastic and dynamic stability, of UC under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and body centered orthorhombic (bco) structures as a function of pressure suggests the B1 →bco transition at ˜ 23 GPa, in good agreement with experimental value of 27 GPa. From the lattice dynamic calculations we have determined the phonon dispersion relations for B1 phase at various compressions. It is found that TA phonon branch along Γ-X direction becomes imaginary around the transition pressure. Further, the phonon instability so caused is of long wavelength nature as it occurs near the Brillouin zone centre. This long wavelength phonon instability at the transition point indicates that the B1 →bco transition is driven by elastic failure (the vanishing of C44 modulus). Various physical quantities such as equilibrium volume, bulk modulus, pressure derivative of bulk modulus and elastic constants have been determined at zero pressure and compared with data available in literature.

Modulating surface rheology by electrostatic protein/polysaccharide interactions.

PubMed

Ganzevles, Renate A; Zinoviadou, Kyriaki; van Vliet, Ton; Cohen, Martien A; de Jongh, Harmen H

2006-11-21

There is a large interest in mixed protein/polysaccharide layers at air-water and oil-water interfaces because of their ability to stabilize foams and emulsions. Mixed protein/polysaccharide adsorbed layers at air-water interfaces can be prepared either by adsorption of soluble protein/polysaccharide complexes or by sequential adsorption of complexes or polysaccharides to a previously formed protein layer. Even though the final protein and polysaccharide bulk concentrations are the same, the behavior of the adsorbed layers can be very different, depending on the method of preparation. The surface shear modulus of a sequentially formed beta-lactoglobulin/pectin layer can be up to a factor of 6 higher than that of a layer made by simultaneous adsorption. Furthermore, the surface dilatational modulus and surface shear modulus strongly (up to factors of 2 and 7, respectively) depend on the bulk -lactoglobulin/pectin mixing ratio. On the basis of the surface rheological behavior, a mechanistic understanding of how the structure of the adsorbed layers depends on the protein/polysaccharide interaction in bulk solution, mixing ratio, ionic strength, and order of adsorption to the interface (simultaneous or sequential) is derived. Insight into the effect of protein/polysaccharide interactions on the properties of adsorbed layers provides a solid basis to modulate surface rheological behavior.

High pressure stability of lithium metatitanate and metazirconate: Insight from experiments & ab-initio calculations

NASA Astrophysics Data System (ADS)

Chitnis, Abhishek; Chakraborty, B.; Tripathi, B. M.; Tyagi, A. K.; Garg, Nandini

2018-02-01

Lithium metatitanate (LTO) and lithium metazirconate (LZO) are lithium rich ceramics which can be used as tritium breeder materials for thermonuclear reactors. In-situ x-ray diffraction and ab-initio studies at high pressure show that LTO has a higher bulk modulus than that of LZO. In fact these studies indicate that they are the least compressible of the known lithium rich ceramics like Li2O or Li4SiO4, which are potential candidates for blanket materials. These studies show that the TiO6 octahedra are responsible for the higher bulk modulus of LTO when compared to that of LZO. It has also been shown that the compressibility and distortion of the softer LiO6 octahedra can be controlled by altering the stacking sequence of the more rigid covalently bonded octahedra. This knowledge can be used by chemists to design new lithium based ceramics with higher bulk modulus. It was observed that LTO was stable upto 34 GPa. Ab initio DFT calculations helped to understand the anisotropy in compressibility of both LZO and LTO. This study also shows, that even though the empirical potentials developed by Vijaykumar et al. successfully determine the ambient pressure structure of lithium metatitanate, they cannot be used at non ambient conditions like high pressure [1].

Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

NASA Astrophysics Data System (ADS)

Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

2016-07-01

To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1-x-y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W-Re-Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch-Nabarro model for solid-solution hardening predicts larger strengthening effects in W1-y  Os y than in W1-x  Re x . A strong correlation between C‧ and the fcc-bcc structural energy difference for W1-x-y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W.

PubMed

Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

2016-06-03

To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W 1-x-y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young's modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11 , the other elastic parameters including C 12 , C 44 , Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W-Re-Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch-Nabarro model for solid-solution hardening predicts larger strengthening effects in W 1-y  Os y than in W 1-x  Re x . A strong correlation between C' and the fcc-bcc structural energy difference for W 1-x-y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C'. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

Studies on densification, mechanical, micro-structural and structure–properties relationship of magnesium aluminate spinel refractory aggregates prepared from Indian magnesite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Chandrima; Ghosh, Arup; Haldar, Manas Kamal, E-mail: manashaldar@cgcri.res.in

The present work intends to study the development of magnesium aluminate spinel aggregates from Indian magnesite in a single firing stage. The raw magnesite has been evaluated in terms of chemical analysis, differential thermal analysis, thermogravimetric analysis, infrared spectroscopy, and X-ray diffraction. The experimental batch containing Indian magnesite and calcined alumina has been sintered in the temperature range of 1550 °C–1700 °C. The sintered material has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, true density, relative density and thermo-mechanical/mechanical properties like hot modulus of rupture, thermal shock resistance, cold modulus of rupture and structural propertiesmore » by X-ray diffraction in terms of phase identification and evaluation of crystal structure parameters of corresponding phases by Rietveld analysis. The microstructures developed at different temperatures have been analyzed by field emission scanning electron microscope study and compositional analysis of the developed phase has been carried out by energy dispersive X-ray study. - Highlights: • The studies have been done to characterize the developed magnesium aluminate spinel. • The studies reveal correlation between refractory behavior of spinel and developed microstructures. • The studies show the values of lattice parameters of developed phases.« less

The compression mechanism of garnets based on in situ observations

NASA Astrophysics Data System (ADS)

Dymshits, Anna; Sharygin, Igor; Litasov, Konstantin; Shatskiy, Anton

2014-05-01

Previously it was showed that the bulk modulus of garnet is strongly affected by the bulk modulus of the dodecahedra, while compressibility of other individual polyhedra displays no correlation with the compressibility of the structure as a whole (Milman et al., 2001). If so, Na-majorite (Na-maj) would have the smallest bulk modulus of all silicate garnets, as a phase with a predicted dodecahedral bulk modulus of approximately 70 GPa (Hazen et al., 1994). In fact Na-maj has the largest bulk modulus among the silicate garnets. This behavior must reflect the all-mineral framework of Na-maj with very small cell volume and silicon in the octahedral position. Thus, we conclude that not only the dodecahedral sites, but also the behavior of the garnet framework and relative sizes of the 8- and 6-coordinated cations, control garnet compression. The octahedral site in Na-maj is quite small (1.79 Å) and contains only silicon in comparison to the pyrope (1.85 Å) or majorite (1.88 Å). The small and highly charged octahedra shares four edges with the dodecahedra and thus restrict the volume of the large and low charged dodecahedra. In spite Na-maj has a large average X-cation radius (RNa = 1.07 Å) its dodecahedral volume is relatively small (V = 21.23 and 21.26 Å3). Pacalo et al. (1992) suggested that XO8 polyhedra act as braces and controls the amount of rotation between tetrahedra and octahedra within the corner-linked chains. In case of pyrope XO8 cite is not filled up and polyhedra within the corner-linked chains can rotate freely to accommodate applied stress. In case of Na-maj the dodecahedral site is filled up and rotational freedom is minimized. The dodecahedral site in knorringite (Knr) contains cation with a small radius (Mg-O = 2.22 and 2.34 Å), so XO8 polyhedra is not filled up and can rotate freely to accommodate applied stress. In case of uvarovite not only octahedral but the dodecahedral site is also large (Ca-O = 2.35 and 2.51 Å), so the rotational freedom is minimized and such relations between the XO8 and YO6 sites provide evidence for comparatively more rigid structure. In case of uvarovite the bulk modulus is 162 GPa (Leger et al., 1990), while for Knr we obtain 154 GPa. Such relations between the XO8 and YO6 sites provide evidence for comparatively more rigid structure. As a result, Na-maj with all octahedral sites occupied by silicon has the largest value of the bulk modulus among garnets. It would be interesting to study compressibility of Li-majorite expressed by Yang et al. (2009). That phase has smaller cell volume (1430 Å3) and X-O distance (2.26 Å) but the same YO6 polyhedra fully occupied by silicon. The study was supported by Ministry of Education and Science of Russian Federation, project Nos 14.B25.31.0032, MK-265.2014.5, Russian Foundation for Basic Research No 14-05-00957-a. Hazen, R.M., Downs, R.T., Conrad, P.G., Finger, L.W., Gasparik, T. Comparative compressibilities of majorite-type garnets // Physics and Chemistry of Minerals, 1994, v.21, p.344-349. Leger, J., Redon, A., Chateau, C. Compressions of synthetic pyrope, spessartine and uvarovite garnets up to 25 GPa // Physics and Chemistry of Minerals, 1990, v.17, p.161-167. Milman, V., Akhmatskaya, E., Nobes, R., Winkler, B., Pickard, C., White, J. Systematic ab initio study of the compressibility of silicate garnets // Acta Crystallographica Section B: Structural Science, 2001, v.57, p.163-177. Yang, H., Konzett, J., Frost, D.J., Downs, R.T. X-ray diffraction and Raman spectroscopic study of clinopyroxenes with six-coordinated Si in the Na(Mg0.5Si0.5)Si2O6-NaAlSi2O6 system // American Mineralogist, 2009, v.94, p.942-949.

A network model of correlated growth of tissue stiffening in pulmonary fibrosis

NASA Astrophysics Data System (ADS)

Oliveira, Cláudio L. N.; Bates, Jason H. T.; Suki, Béla

2014-06-01

During the progression of pulmonary fibrosis, initially isolated regions of high stiffness form and grow in the lung tissue due to collagen deposition by fibroblast cells. We have previously shown that ongoing collagen deposition may not lead to significant increases in the bulk modulus of the lung until these local remodeled regions have become sufficiently numerous and extensive to percolate in a continuous path across the entire tissue (Bates et al 2007 Am. J. Respir. Crit. Care Med. 176 617). This model, however, did not include the possibility of spatially correlated deposition of collagen. In the present study, we investigate whether spatial correlations influence the bulk modulus in a two-dimensional elastic network model of lung tissue. Random collagen deposition at a single site is modeled by increasing the elastic constant of the spring at that site by a factor of 100. By contrast, correlated collagen deposition is represented by stiffening the springs encountered along a random walk starting from some initial spring, the rationale being that excess collagen deposition is more likely in the vicinity of an already stiff region. A combination of random and correlated deposition is modeled by performing random walks of length N from randomly selected initial sites, the balance between the two processes being determined by N. We found that the dependence of bulk modulus, B(N,c), on both N and the fraction of stiff springs, c, can be described by a strikingly simple set of empirical equations. For c<0.3, B(N,c) exhibits exponential growth from its initial value according to B(N,c)\\approx {{B}_{0}}exp (2c)\\left[ 1+{{c}^{\\beta }}ln \\left( {{N}^{{{a}_{I}}}} \\right) \\right], where \\beta =0.994+/- 0.024 and {{a}_{I}}=0.54+/- 0.026. For intermediate concentrations of stiffening, 0.3\\leqslant c\\leqslant 0.8, another exponential rule describes the bulk modulus as B(N,c)=4{{B}_{0}}exp \\left[ {{a}_{II}}\\left( c-{{c}_{c}} \\right) \\right], where {{a}_{II}} and {{c}_{c}} are parameters that depend on N. For c>0.8, B(N,c) is linear in c and independent of N, such that B(N,c)=100\\;{{B}_{0}}-100{{a}_{III}}(1-c){{B}_{0}}, where {{a}_{III}}=2.857. For small concentrations, the physiologically most relevant regime, the forces in the network springs are distributed according to a power law. When c = 0.3, the exponent of this power law increases from -4.5, when N = 1, and saturates to about -2, as N increases above 40. These results suggest that the spatial correlation of collagen deposition in the fibrotic lung has a strong effect on the rate of lung function decline and on the mechanical environment in which the cells responsible for remodeling find themselves.

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-04-01

The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation [GGA(PBE)], LDA + U and GGA(PBE) + U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, the effect of charge density distributions, the hybridization of the 5f orbital and the energy of formation for PaO and PaO2. The LDA gives better agreement with experiment for the bulk modulus than the GGA for Pa but the GGA gives better structural properties. We found that PaO is metallic and PaO2 is a Mott-Hubbard insulator. This is consistent with observations for the other actinide oxides. We discover that GGA and LDA incorrectly give metallic behavior for PaO2. The GGA(PBE) + U calculated indirect band gap of 3.48 eV reported for PaO2 is a prediction and should stimulate further studies of this material.

Origin of negative thermal expansion in Zn2GeO4 revealed by high pressure study

NASA Astrophysics Data System (ADS)

Cheng, Xuerui; Yuan, Jie; Zhu, Xiang; Yang, Kun; Liu, Miao; Qi, Zeming

2018-03-01

Zn2GeO4, as an open-framework structure compound, exhibits negative thermal expansion (NTE) below room temperature. In this work, we investigated the structural stability and phonon modes employing the x-ray diffraction and Raman spectroscopy under high pressure up to 23.0 GPa within a diamond anvil cell, and we observed that a pressure-induced irreversible amorphization took place around 10.1 GPa. Bulk modulus, pressure coefficients, and Grüneisen parameters were measured for the initial rhombohedral structure. Several low-frequency rigid-unit modes are found to have negative Grüneisen parameter, which accounts for the primary part of NTE in Zn2GeO4. These results further confirm the hypothesis that the pressure-induced amorphization and the negative thermal expansion are correlated phenomena.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Radiation-damage-induced transitions in zircon: Percolation theory applied to hardness and elastic moduli as a function of density

NASA Astrophysics Data System (ADS)

Beirau, Tobias; Nix, William D.; Ewing, Rodney C.; Pöllmann, Herbert; Salje, Ekhard K. H.

2018-05-01

Two in literature predicted percolation transitions in radiation-damaged zircon (ZrSiO4) were observed experimentally by measurement of the indentation hardness as a function of density and their correlation with the elastic moduli. Percolations occur near 30% and 70% amorphous fractions, where hardness deviates from its linear correlation with the elastic modulus (E), the shear modulus (G) and the bulk modulus (K). The first percolation point pc1 generates a cusp in the hardness versus density evolution, while the second percolation point is seen as a change of slope.

High magnetic field processing of liquid crystalline polymers

DOEpatents

Smith, M.E.; Benicewicz, B.C.; Douglas, E.P.

1998-11-24

A process of forming bulk articles of oriented liquid crystalline thermoset material, the material characterized as having an enhanced tensile modulus parallel to orientation of an applied magnetic field of at least 25 percent greater than said material processed in the absence of a magnetic field, by curing a liquid crystalline thermoset precursor within a high strength magnetic field of greater than about 2 Tesla, is provided, together with a resultant bulk article of a liquid crystalline thermoset material, said material processed in a high strength magnetic field whereby said material is characterized as having a tensile modulus parallel to orientation of said field of at least 25 percent greater than said material processed in the absence of a magnetic field.

High magnetic field processing of liquid crystalline polymers

DOEpatents

Smith, Mark E.; Benicewicz, Brian C.; Douglas, Elliot P.

1998-01-01

A process of forming bulk articles of oriented liquid crystalline thermoset material, the material characterized as having an enhanced tensile modulus parallel to orientation of an applied magnetic field of at least 25 percent greater than said material processed in the absence of a magnetic field, by curing a liquid crystalline thermoset precursor within a high strength magnetic field of greater than about 2 Tesla, is provided, together with a resultant bulk article of a liquid crystalline thermoset material, said material processed in a high strength magnetic field whereby said material is characterized as having a tensile modulus parallel to orientation of said field of at least 25 percent greater than said material processed in the absence of a magnetic field.

Resonant Ultrasound Spectroscopy studies of Berea sandstone at high temperature

DOE PAGES

Davis, Eric S.; Sturtevant, Blake T.; Sinha, Dipen N.; ...

2016-09-04

Resonant Ultrasound Spectroscopy was used in this paper to determine the elastic moduli of Berea sandstone from room temperature to 478 K. Sandstone is a common component of oil reservoirs, and the temperature range was chosen to be representative of typical downhole conditions, down to about 8 km. In agreement with previous works, Berea sandstone was found to be relatively soft with a bulk modulus of approximately 6 GPa as compared to 37.5 GPa for α-quartz at room temperature and pressure. Finally, it was found that Berea sandstone undergoes a ~17% softening in bulk modulus between room temperature and 385more » K, followed by an abnormal behavior of similar stiffening between 385 K and 478 K.« less

Resonant Ultrasound Spectroscopy studies of Berea sandstone at high temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davis, Eric S.; Sturtevant, Blake T.; Sinha, Dipen N.

Resonant Ultrasound Spectroscopy was used in this paper to determine the elastic moduli of Berea sandstone from room temperature to 478 K. Sandstone is a common component of oil reservoirs, and the temperature range was chosen to be representative of typical downhole conditions, down to about 8 km. In agreement with previous works, Berea sandstone was found to be relatively soft with a bulk modulus of approximately 6 GPa as compared to 37.5 GPa for α-quartz at room temperature and pressure. Finally, it was found that Berea sandstone undergoes a ~17% softening in bulk modulus between room temperature and 385more » K, followed by an abnormal behavior of similar stiffening between 385 K and 478 K.« less

Thermoelastic properties of grossular–andradite solid solution at high pressures and temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fan, Dawei; Kuang, Yunqian; Xu, Jingui

2016-09-21

The pressure–volume–temperature (P–V–T) equation of state (EoS) of synthetic grossular (Grs)–andradite (And) solid-solution garnet sample have been measured at high temperature up to 900 K and high pressures up to 22.75 GPa for Grs50And50, by using in situ angle-dispersive X-ray diffraction and diamond anvil cell. Analysis of room-temperature P–V data to a third-order Birch–Murnaghan (BM) EoS yields: V0 = 1706.8 ± 0.2 Å3, K0 = 164 ± 2 GPa and K'0 = 4.7 ± 0.5. Fitting of our P–V–T data by means of the high-temperature third-order BM EoS gives the thermoelastic parameters: V0 = 1706.9 ± 0.2 Å3, K0 =more » 164 ± 2 GPa, K'0 = 4.7 ± 0.2, (∂K/∂T)P = -0.018 ± 0.002 GPa K-1, and α0 = (2.94 ± 0.07) × 10-5 K-1. The results also confirm that grossular content increases the bulk modulus of the Grs-And join following a nearly ideal mixing model. The relation between bulk modulus and Grs mole fraction (XGrs) in this garnet join is derived to be K0 (GPa) = (163.7 ± 0.7) + (0.14 ± 0.02) XGrs (R2 = 0.985). Present results are also compared to previously studies determined the thermoelastic properties of Grs-And garnets.« less

Single crystal growth, crystalline structure investigation and high-pressure behavior of impurity-free siderite (FeCO3)

NASA Astrophysics Data System (ADS)

Liang, Wen; Yin, Yuan; Li, Zeming; Li, Rui; Li, Lin; He, Yu; Dong, Haini; Li, Zengsheng; Yan, Shuai; Zhai, Shuangmeng; Li, Heping

2018-03-01

Single crystals of impurity-free siderite were grown successfully using high-temperature-pressure annealing. The size of crystals ranged up to 100 µm, and they exhibited a rhomboid shape upon cleavage along the (101) plane. The composition of Fe0.9988±0.0011CO3 was quantified using electron probe analysis. Accurate crystalline structural data were investigated by means of single crystal X-ray diffraction (XRD) and the unit cell dimensions obtained in the rhombohedral symmetry of the R\\bar {3}c space group were a = 4.6861(3) and c = 15.362(2), and the final R = 0.0499. Using in situ synchrotron XRD, the high-pressure behavior of impurity-free siderite was investigated up to 20 GPa at ambient temperature. The pressure-volume (P-V) EoS was fitted by a third-order Birch-Murnaghan equation, and the isothermal bulk modulus was K 0 = 97.5(11) GPa for K 0' = 4. High-pressure Raman spectroscopy was performed at up to 30 GPa at ambient temperature, and the Raman bands shifted as the increase of pressure ({{d/ν _i}}{{{d}P}} ) was determined. In combination with the high-pressure Raman results and the bulk modulus K 0, the mode Grüneisen parameters of each vibration were calculated. Meanwhile, high-temperature Raman spectroscopy was carried out at up to 300 °C and the Raman band shift ({{d/ν _i}}{{{d}t}} ) was also quantified.

Molecular modeling of polymers 16. Gaseous diffusion in polymers: a quantitative structure-property relationship (QSPR) analysis.

PubMed

Patel, H C; Tokarski, J S; Hopfinger, A J

1997-10-01

The purpose of this study was to identify the key physicochemical molecular properties of polymeric materials responsible for gaseous diffusion in the polymers. Quantitative structure-property relationships, QSPRs were constructed using a genetic algorithm on a training set of 16 polymers for which CO2, N2, O2 diffusion constants were measured. Nine physicochemical properties of each of the polymers were used in the trial basis set for QSPR model construction. The linear cross-correlation matrices were constructed and investigated for colinearity among the members of the training sets. Common water diffusion measures for a limited training set of six polymers was used to construct a "semi-QSPR" model. The bulk modulus of the polymer was overwhelmingly found to be the dominant physicochemical polymer property that governs CO2, N2 and O2 diffusion. Some secondary physicochemical properties controlling diffusion, including conformational entropy, were also identified as correlation descriptors. Very significant QSPR diffusion models were constructed for all three gases. Cohesive energy was identified as the main correlation physicochemical property with aqueous diffusion measures. The dominant role of polymer bulk modulus on gaseous diffusion makes it difficult to develop criteria for selective transport of gases through polymers. Moreover, high bulk moduli are predicted to be necessary for effective gas barrier materials. This property requirement may limit the processing and packaging features of the material. Aqueous diffusion in polymers may occur by a different mechanism than gaseous diffusion since bulk modulus does not correlate with aqueous diffusion, but rather cohesive energy of the polymer.

Preparation and characterization of starch-based loose-fill packaging foams

NASA Astrophysics Data System (ADS)

Fang, Qi

Regular and waxy corn starches were blended in various ratios with biodegradable polymers including polylactic acid (PLA), Eastar Bio Copolyester 14766 (EBC) and Mater-Bi ZF03U (MBI) and extruded with a C. W. Brabender laboratory twin screw extruder using a 3-mm die nozzle at 150°C and 150 rev/min. Physical characteristics including radial expansion, unit density and bulk density and water solubility index, water absorption characteristics, mechanical properties including compressibility, Young's modulus, spring index, bulk compressibility and bulk spring index and abrasion resistance were investigated as affected by the ingredient formulations, i.e. type of polymers, type of starches, polymer to starch ratio and starch moisture content. A completely randomized factorial blocking experimental design was used. Fifty-four treatments resulted. Each treatment was replicated three times. SAS statistical software package was used to analyze the data. Foams made of waxy starch had better radial expansion, lower unit density and bulk density than did foams made of regular starch. Regular starch foams had significantly lower water solubility index than did the waxy starch foams. PLA-starch foams had the lowest compressibility and Young's modulus. MBI-starch foams were the most rigid. All foams had excellent spring indices and bulk spring indices which were comparable to the spring index of commercial expanded polystyrene foam. Correlations were established between the foam mechanical properties and the physical characteristics. Foam compressibility and Young's modulus decreased as increases in radial expansion and decreases in unit and bulk densities. Their relationships were modeled with power law equations. No correlation was observed between spring index and bulk spring index and foam physical characteristics. MBI-starch foams had the highest equilibrium moisture content. EBC-starch and PLA-starch foams had similar water absorption characteristics. No significant difference existed in water absorption characteristics between foams made of regular and waxy starches. Empirical models were developed to correlate foam water absorption characteristics with relative humidity and polymer content. The developed models fit the data well with relatively small standard errors and uniformly scattered residual plots. Foams with higher polymer content had better abrasion resistance than did foams with lower polymer content.

High Temperature Elastic Properties of Reduced Activation Ferritic-Martensitic (RAFM) Steel Using Impulse Excitation Technique

NASA Astrophysics Data System (ADS)

Tripathy, Haraprasanna; Raju, Subramanian; Hajra, Raj Narayan; Saibaba, Saroja

2018-03-01

The polycrystalline elastic constants of an indigenous variant of 9Cr-1W-based reduced activation ferritic-martensitic (RAFM) steel have been determined as a function of temperature from 298 K to 1323 K (25 °C to 1000 °C), using impulse excitation technique (IET). The three elastic constants namely, Young's modulus E, shear modulus G, and bulk modulus B, exhibited significant softening with increasing temperature, in a pronounced non-linear fashion. In addition, clearly marked discontinuities in their temperature variations are noticed in the region, where ferrite + carbides → austenite phase transformation occurred upon heating. Further, the incidence of austenite → martensite transformation upon cooling has also been marked by a step-like jump in both elastic E and shear moduli G. The martensite start M s and M f finish temperatures estimated from this study are, M s = 652 K (379 °C) and M f =580 K (307 °C). Similarly, the measured ferrite + carbide → austenite transformation onset ( Ac 1) and completion ( Ac 3) temperatures are found to be 1126 K and 1143 K (853 °C and 870 °C), respectively. The Poisson ratio μ exhibited distinct discontinuities at phase transformation temperatures; but however, is found to vary in the range 0.27 to 0.29. The room temperature estimates of E, G, and μ for normalized and tempered microstructure are found to be 219 GPa, 86.65 GPa, and 0.27, respectively. For the metastable austenite phase, the corresponding values are: 197 GPa, 76.5 GPa, and 0.29, respectively. The measured elastic properties as well as their temperature dependencies are found to be in good accord with reported estimates for other 9Cr-based ferritic-martensitic steel grades. Estimates of θ D el , the elastic Debye temperature and γ G, the thermal Grüneisen parameter obtained from measured bulk elastic properties are found to be θ D el = 465 K (192 °C) and γ G = 1.57.

Influence of nanomechanical crystal properties on the comminution process of particulate solids in spiral jet mills.

PubMed

Zügner, Sascha; Marquardt, Karin; Zimmermann, Ingfried

2006-02-01

Elastic-plastic properties of single crystals are supposed to influence the size reduction process of bulk materials during jet milling. According to Pahl [M.H. Pahl, Zerkleinerungstechnik 2. Auflage. Fachbuchverlag, Leipzig (1993)] and H. Rumpf: [Prinzipien der Prallzerkleinerung und ihre Anwendung bei der Strahlmahlung. Chem. Ing. Tech., 3(1960) 129-135.] fracture toughness, maximum strain or work of fracture for example are strongly dependent on mechanical parameters like hardness (H) and young's modulus of elasticity (E). In addition the dwell time of particles in a spiral jet mill proved to correlate with the hardness of the feed material [F. Rief: Ph. D. Thesis, University of Würzburg (2001)]. Therefore 'near-surface' properties have a direct influence on the effectiveness of the comminution process. The mean particle diameter as well as the size distribution of the ground product may vary significantly with the nanomechanical response of the material. Thus accurate measurement of crystals' hardness and modulus is essential to determine the ideal operational micronisation conditions of the spiral jet mill. The recently developed nanoindentation technique is applied to examine subsurface properties of pharmaceutical bulk materials, namely calcite, sodium ascorbate, lactose and sodium chloride. Pressing a small sized tip into the material while continuously recording load and displacement, characteristic diagrams are derived. The mathematical evaluation of the force-displacement-data allows for calculation of the hardness and the elastic modulus of the investigated material at penetration depths between 50-300 nm. Grinding experiments performed with a modified spiral jet mill (Type Fryma JMRS 80) indicate the strong impact of the elastic-plastic properties of a given substance on its breaking behaviour. The fineness of milled products produced at constant grinding conditions but with different crystalline powders varies significantly as it is dependent on the nanohardness and the elasticity of the feed material. The analysis of this correlation gives new insights into the size reduction process.

Characterization of the Properties of Photopatterned Hydrogels for Use in Regenerative Medicine

NASA Astrophysics Data System (ADS)

Fiedler, Callie Irene

The goal of this thesis was to locally photopattern cytocompatible hydrogels to exhibit a wide range of mechanical properties and to probe the fundamental parameters governing these materials printed via stereolithography (SLA). Fabricating cell-laden structures with locally defined mechanical properties is non-trivial because the use of multiple precursor materials is wasteful, slow, and can lead to cell-death. To investigate the range of mechanical properties a single precursor solution can produce, I initially formed a single-network hydrogel and cyclically in- swelled fresh precursor solution followed by photo-exposure of the swollen gel ("swelling + exposure" or SE cycle). Because transport (i.e., diffusion and swelling) can occur on the same time scale as photopolymerization reaction kinetics, I first characterized the variable modulus hydrogels in bulk to isolate the reaction kinetics. In these experiments, I demonstrated the ability modify the mechanical and chemical (i.e., compressive modulus, toughness, crosslink density, swelling ratio) properties by up to 10-fold using only 2-4 SE cycles. I then used the understanding gained via these bulk experiments to locally photopattern the elastic modulus of a cytocompatible hydrogel with pixel-limited resolution (˜10s mum) employing a custom SLA system. Here I demonstrated the ability to fabricate hydrogels with a 500% elastic moduli increase with respect to the unpatterned hydrogel using atomic force microscopy. I monitored monomer attachment to the existing matrix as a function of SE cycle using confocal fluorescence microscopy to characterize the shape and size of printed features. I validated that the dependence of these features on material and processing conditions could be explained by a first-order reaction/diffusion model. With this understanding, I fabricated SLA 3D printed, soft, cytocompatible hydrogels (˜10s kPa) with ˜250 mum channels in addition to fabricating 3D printed stiff, cytocompatible hydrogels (39 MPa) both with ˜10 mum resolution.

Effects of biaxial strains on electronic and elastic properties of hexagonal XSi2 (X = Cr, Mo, W) from first-principles

NASA Astrophysics Data System (ADS)

Zhu, Haiyan; Shi, Liwei; Li, Shuaiqi; Zhang, Shaobo; Xia, Wangsuo

2018-02-01

Structural, electronic properties and elastic anisotropy of hexagonal C40 XSi2 (X = Cr, Mo, W) under equibiaxial in-plane strains are systematically studied using first-principle calculations. The energy gaps show significant changes with biaxial strains, whereas they are always indirect band-gap materials for -6% <ɛxx < 6%. All elastic constants, bulk modulus, shear modulus, Young's modulus increase (decrease) almost linearly with increasing compressive (tensile) strains. The evolutions of BH /GH ratio and Poisson's ratio indicate that these compounds have a better (worse) ductile behaviour under compressive (tensile) strains. A set of 3D plots show a larger directional variability in the Young's modulus E and shear modulus G at different strains for the three compounds, which is consist with the values of anisotropy factors. Moreover, the evolution of Debye temperature and anisotropy of sound velocities with biaxial strains are discussed.

Structure and bulk modulus of Ln-doped UO2 (Ln = La, Nd) at high pressure

NASA Astrophysics Data System (ADS)

Rittman, Dylan R.; Park, Sulgiye; Tracy, Cameron L.; Zhang, Lei; Palomares, Raul I.; Lang, Maik; Navrotsky, Alexandra; Mao, Wendy L.; Ewing, Rodney C.

2017-07-01

The structure of lanthanide-doped uranium dioxide, LnxU1-xO2-0.5x+y (Ln = La, Nd), was investigated at pressures up to ∼50-55 GPa. Samples were synthesized with different lanthanides at different concentrations (x ∼ 0.2 and 0.5), and all were slightly hyperstoichiometric (y ∼ 0.25-0.4). In situ high-pressure synchrotron X-ray diffraction was used to investigate their high-pressure phase behavior and determine their bulk moduli. All samples underwent a fluorite-to-cotunnite phase transformation with increasing pressure. The pressure of the phase transformation increased with increasing hyperstoichiometry, which is consistent with results from previous computational simulations. Bulk moduli are inversely proportional to both the ionic radius of the lanthanide and its concentration, as quantified using a weighted cationic radius ratio. This trend was found to be consistent with the behavior of other elastic properties measured for Ln-doped UO2, such as Young's modulus.

Characteristics of low polymerization shrinkage flowable resin composites in newly-developed cavity base materials for bulk filling technique.

PubMed

Nitta, Keiko; Nomoto, Rie; Tsubota, Yuji; Tsuchikawa, Masuji; Hayakawa, Tohru

2017-11-29

The purpose of this study was to evaluate polymerization shrinkage and other physical properties of newly-developed cavity base materials for bulk filling technique, with the brand name BULK BASE (BBS). Polymerization shrinkage was measured according to ISO/FDIS 17304. BBS showed the significantly lowest polymerization shrinkage and significantly higher depth of cure than conventional flowable resin composites (p<0.05). The Knoop hardness, flexural strength and elastic modulus of that were significantly lower than conventional flowable resin composites (p<0.05). BBS had the significantly greatest filler content (p<0.05). SEM images of the surface showed failure of fillers. The lowest polymerization shrinkage was due to the incorporation of a new type of low shrinkage monomer, which has urethane moieties. There were no clear correlations between inorganic filler contents and polymerization shrinkage, flexural strength and elastic modulus. In conclusion, the low polymerization shrinkage of BBS will be useful for cavity treatment in dental clinics.

Structure and bulk modulus of Ln-doped UO 2 (Ln = La, Nd) at high pressure

DOE PAGES

Rittman, Dylan R.; Park, Sulgiye; Tracy, Cameron L.; ...

2017-04-10

The structure of lanthanide-doped uranium dioxide, Ln xU 1-xO 2-0.5x+y (Ln = La, Nd), was investigated at pressures up to ~50–55 GPa. Samples were synthesized with different lanthanides at different concentrations (x ~ 0.2 and 0.5), and all were slightly hyperstoichiometric (y ~ 0.25–0.4). In situ high-pressure synchrotron X-ray diffraction was used to investigate their high-pressure phase behavior and determine their bulk moduli. All samples underwent a fluorite-to-cotunnite phase transformation with increasing pressure. The pressure of the phase transformation increased with increasing hyperstoichiometry, which is consistent with results from previous computational simulations. Bulk moduli are inversely proportional to both themore » ionic radius of the lanthanide and its concentration, as quantified using a weighted cationic radius ratio. As a result, this trend was found to be consistent with the behavior of other elastic properties measured for Ln-doped UO 2, such as Young's modulus.« less

High Pressure Properties of a Ba-Cu-Zn-P Clathrate-I

DOE PAGES

Dolyniuk, Juli -Anna; Kovnir, Kirill

2016-08-12

Here, the high pressure properties of the novel tetrel-free clathrate, Ba 8Cu 13.1Zn 3.3P 29.6, were investigated using synchrotron powder X-ray diffraction. The pressure was applied using a diamond anvil cell. No structural transitions or decomposition were detected in the studied pressure range of 0.1–7 GPa. The calculated bulk modulus for Ba 8Cu 13.1Zn 3.3P 29.6 using a third-order Birch-Murnaghan equation of state is 65(6) GPa at 300 K. This bulk modulus is comparable to the bulk moduli of Ge- and Sn-based clathrates, like A 8Ga 16Ge 30 (A = Sr, Ba) and Sn 19.3Cu 4.7P 22I 8, but lowermore » than those for the transition metal-containing silicon-based clathrates, Ba 8 T xSi46–x, T = Ni, Cu; 3 ≤ x ≤ 5.« less

The exponentiated Hencky-logarithmic strain energy. Part II: Coercivity, planar polyconvexity and existence of minimizers

NASA Astrophysics Data System (ADS)

Neff, Patrizio; Lankeit, Johannes; Ghiba, Ionel-Dumitrel; Martin, Robert; Steigmann, David

2015-08-01

We consider a family of isotropic volumetric-isochoric decoupled strain energies based on the Hencky-logarithmic (true, natural) strain tensor log U, where μ > 0 is the infinitesimal shear modulus, is the infinitesimal bulk modulus with the first Lamé constant, are dimensionless parameters, is the gradient of deformation, is the right stretch tensor and is the deviatoric part (the projection onto the traceless tensors) of the strain tensor log U. For small elastic strains, the energies reduce to first order to the classical quadratic Hencky energy which is known to be not rank-one convex. The main result in this paper is that in plane elastostatics the energies of the family are polyconvex for , extending a previous finding on its rank-one convexity. Our method uses a judicious application of Steigmann's polyconvexity criteria based on the representation of the energy in terms of the principal invariants of the stretch tensor U. These energies also satisfy suitable growth and coercivity conditions. We formulate the equilibrium equations, and we prove the existence of minimizers by the direct methods of the calculus of variations.

Structural and elastoplastic properties of β -Ga2O3 films grown on hybrid SiC/Si substrates

NASA Astrophysics Data System (ADS)

Osipov, A. V.; Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipova, E. V.; Pechnikov, A. I.; Soshnikov, I. P.

2018-04-01

Structural and mechanical properties of gallium oxide films grown on (001), (011) and (111) silicon substrates with a buffer layer of silicon carbide are studied. The buffer layer was fabricated by the atom substitution method, i.e., one silicon atom per unit cell in the substrate was substituted by a carbon atom by chemical reaction with carbon monoxide. The surface and bulk structure properties of gallium oxide films have been studied by atomic-force microscopy and scanning electron microscopy. The nanoindentation method was used to investigate the elastoplastic characteristics of gallium oxide, and also to determine the elastic recovery parameter of the films under study. The ultimate tensile strength, hardness, elastic stiffness constants, elastic compliance constants, Young's modulus, linear compressibility, shear modulus, Poisson's ratio and other characteristics of gallium oxide have been calculated by quantum chemistry methods based on the PBESOL functional. It is shown that all these properties of gallium oxide are essentially anisotropic. The calculated values are compared with experimental data. We conclude that a change in the silicon orientation leads to a significant reorientation of gallium oxide.

A simple method of predicting S-wave velocity

USGS Publications Warehouse

Lee, M.W.

2006-01-01

Prediction of shear-wave velocity plays an important role in seismic modeling, amplitude analysis with offset, and other exploration applications. This paper presents a method for predicting S-wave velocity from the P-wave velocity on the basis of the moduli of dry rock. Elastic velocities of water-saturated sediments at low frequencies can be predicted from the moduli of dry rock by using Gassmann's equation; hence, if the moduli of dry rock can be estimated from P-wave velocities, then S-wave velocities easily can be predicted from the moduli. Dry rock bulk modulus can be related to the shear modulus through a compaction constant. The numerical results indicate that the predicted S-wave velocities for consolidated and unconsolidated sediments agree well with measured velocities if differential pressure is greater than approximately 5 MPa. An advantage of this method is that there are no adjustable parameters to be chosen, such as the pore-aspect ratios required in some other methods. The predicted S-wave velocity depends only on the measured P-wave velocity and porosity. ?? 2006 Society of Exploration Geophysicists.

First-principles study of low compressibility osmium borides

NASA Astrophysics Data System (ADS)

Gou, Huiyang; Hou, Li; Zhang, Jingwu; Li, Hui; Sun, Guifang; Gao, Faming

2006-05-01

Using first-principles total energy calculations we investigate the structural, elastic, and electronic properties of OsB2 and OsB, respectively. The calculated equilibrium structural parameters of OsB2 are in agreement with the available experimental results. The calculations indicate that OsB in tungsten carbide is more energetically stable under the ambient condition than the metastable cesium chloride phase of OsB. Results of bulk modulus show that they are potential low compressible materials. The hardness of OsB2 is estimated by employing a semiempirical theory. The results indicate that OsB2 is an ultraincompressible material, but not a superhard material. The method designing superhard materials is different from one creating ultraincompressible materials.

Structural investigation of LaAlO3 up to 63 GPa

NASA Astrophysics Data System (ADS)

Guennou, Mael; Bouvier, Pierre; Garbarino, Gaston; Kreisel, Jens

2011-10-01

We report a high-pressure synchrotron x-ray diffraction on a LaAlO3 single crystal. The transition from rhombohedral to cubic at 14.8 GPa is confirmed by the loss of the superstructure reflections, whose intensity shows a linear pressure dependence, characteristic of a second-order transition. The crystal remains cubic up to 63 GPa, the highest pressure reached, which provides a confirmation over a very large pressure range of the general rules for the evolution of distortions of perovskites under pressure. We report the parameters of the Birch-Murnaghan equations of state in the low- and high-pressure phases and discuss the evolution of the bulk modulus.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Origin of the multiple configurations that drive the response of δ-plutonium’s elastic moduli to temperature

DOE PAGES

Migliori, Albert; Söderlind, Per; Landa, Alexander; ...

2016-09-19

The electronic and thermodynamic complexity of plutonium has resisted a fundamental understanding for this important elemental metal. critical test of any theory is the unusual softening of the bulk modulus with increasing temperature, a result that is counterintuitive because no or very little change in the atomic volume is observed upon heating. This unexpected behavior has in the past been attributed to competing but never-observed electronic states with different bonding properties similar to the scenario with magnetic states in Invar alloys. When using the recent observation of plutonium dynamic magnetism, we construct a theory for plutonium that agrees with relevantmore » measurements by using density-functional-theory (DFT) calculations with no free parameters to compute the effect of longitudinal spin fluctuations on the temperature dependence of the bulk moduli in δ-Pu. We also show that the softening with temperature can be understood in terms of a continuous distribution of thermally activated spin fluctuations.« less

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

NASA Astrophysics Data System (ADS)

Moynihan, Glenn; Sanvito, Stefano; O'Regan, David D.

2017-12-01

We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk α-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young’s modulus Y; shear modulus G; bulk modulus B ; and Poisson ratio ν and present their isotropic averages of as well as their dependence on the in-plane orientation, for which the relevant expressions are derived. We predict strain-induced Dirac states in the monolayers of As and Sb and the bilayers of P, As, and Sb, as well as the possible existence of Weyl states in the bulk phases of P and As. These phases are predicted to support charge velocities up to 106 m {{\\text{s}}-1} and, in some highly anisotropic cases, permit one-dimensional ballistic conductivity in the puckered direction. We also predict numerous band gap transitions for moderate in-plane stresses. Our results contribute to the mounting evidence for the utility of these materials, made possible by their broad range in tuneable properties, and facilitate the directed exploration of their potential application in next-generation electronics.

On the role of API in determining porosity, pore structure and bulk modulus of the skeletal material in pharmaceutical tablets formed with MCC as sole excipient.

PubMed

Ridgway, Cathy; Bawuah, Prince; Markl, Daniel; Zeitler, J Axel; Ketolainen, Jarkko; Peiponen, Kai-Erik; Gane, Patrick

2017-06-30

The physical properties and mechanical integrity of pharmaceutical tablets are of major importance when loading with active pharmaceutical ingredient(s) (API) in order to ensure ease of processing, control of dosage and stability during transportation and handling prior to patient consumption. The interaction between API and excipient, acting as functional extender and binder, however, is little understood in this context. The API indomethacin is combined in this study with microcrystalline cellulose (MCC) at increasing loading levels. Tablets from the defined API/MCC ratios are made under conditions of controlled porosity and tablet thickness, resulting from different compression conditions, and thus compaction levels. Mercury intrusion porosimetry is used to establish the accessible pore volume, pore size distribution and, adopting the observed region of elastic intrusion-extrusion at high pressure, an elastic bulk modulus of the skeletal material is recorded. Porosity values are compared to previously published values derived from terahertz (THz) refractive index data obtained from exactly the same tablet sample sets. It is shown that the elastic bulk modulus is dependent on API wt% loading under constant tablet preparation conditions delivering equal dimensions and porosity. The findings are considered of novel value in respect to establishing consistency of tablet production and optimisation of physical properties. Copyright © 2017 Elsevier B.V. All rights reserved.

Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium.

PubMed

Han, Jeong-Hwan; Oda, Takuji

2018-04-14

The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

NASA Astrophysics Data System (ADS)

Han, Jeong-Hwan; Oda, Takuji

2018-04-01

The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

Compressibility behaviour of conducting ceramic TiB2

NASA Astrophysics Data System (ADS)

Arpita Aparajita, A. N.; Kumar, N. R. Sanjay; Shekar, N. V. Chandra; Kalavathi, S.

2017-09-01

To address the large spread in the bulk modulus value of TiB2 reported in literature, high pressure compressibility study of a phase pure polycrystalline sample has been carried out using in situ high pressure x-ray diffraction technique (HPXRD) in angle dispersive mode. The study has been done up to 23 GPa at ambient temperature with methanol-ethanol-water (MEW) as pressure transmitting medium. The hexagonal lattice has been found to be stable in the pressure range studied. The isothermal bulk modulus is estimated to be 333(6) GPa by employing 3rd order Birch-Murnaghan equation of state. The obtained high value of bulk modulus is understood in terms of band filling effect, and the nature of bonding between B-B and Ti-B in TiB2. Compressibility along ‘a’ and ‘c’ axis is found to be anisotropic with compressibility values of 0.93(2) TPa-1 and 1.14(2) TPa-1 respectively. From the estimated bond lengths for Ti-B and B-B it is found that B-B bonds are less compressible compared to Ti-B bonds which is in accordance with the respective nature of Ti-B and B-B bonds. A change in the rate of bond contraction was seen around 12 GPa which is due to the bond hardening for both Ti-B and B-B bonds with pressure.

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

First-principles calculations of stability, electronic and elastic properties of the precipitates present in 7055 aluminum alloy

NASA Astrophysics Data System (ADS)

Huang, Cheng; Shao, Hongbang; Ma, Yunlong; Huang, Yuanchun; Xiao, Zhengbing

2018-04-01

The structural stability, electronic structures and elastic properties of the strengthening precipitates, namely Al3Zr, MgZn2, Al2CuMg and Al2Cu, present in 7055 aluminum alloy were investigated by the first-principles calculations based on density functional theory (DFT). The optimized structural parameters are in good agreement with literature values available. It is found that Al3Zr has the strongest alloying ability and structural stability, while for MgZn2, its structural stability is the worst. The calculated electronic results indicate that covalent bonding is the dominant cohesion of Al3Zr, whereas the fractional ionic interactions coexisting with metallic bonding are found in MgZn2, Al2CuMg and Al2Cu. The elastic constants Cij of these precipitates were calculated, and the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and universal elastic anisotropy were derived. It is suggested that MgZn2 is ductile, whereas Al3Zr, Al2CuMg and Al2Cu are brittle, and the elastic anisotropies of them increase in the following sequence: Al3Zr

Stability and Elastic, Electronic, and Thermodynamic Properties of Fe2TiSi1- x Sn x Compounds

NASA Astrophysics Data System (ADS)

Jong, Ju-Yong; Yan, Jihong; Zhu, Jingchuan; Kim, Chol-Jin

2017-10-01

We have systematically studied the structural, phase, and mechanical stability and elastic, electronic, and thermodynamic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) compounds using first-principles calculations. The structural and phase stability and elastic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) indicated that all of the compounds are thermodynamically and mechanically stable. The shear modulus, bulk modulus, Young's modulus, Poisson's ratio, electronic band structure, density of states, Debye temperature, and Grüneisen parameter of all the substituted compounds were studied. The results show that Sn substitution in Fe2TiSi enhances its stability and mechanical and thermoelectric properties. The Fe2TiSi1- x Sn x compounds have narrow bandgap from 0.144 eV and 0.472 eV for Sn substitution from 0 to 1. The calculated band structure and density of states (DOS) of Fe2TiSi1- x Sn x show that the thermoelectric properties can be improved at substituent concentration x of 0.75. The lattice thermal conductivity was significantly decreased in the Sn-substituted compounds, and all the results indicate that Fe2TiSi0.25Sn0.75 could be a new candidate high-performance thermoelectric material.

Strengthening and toughening metallic glasses: The elastic perspectives and opportunities

NASA Astrophysics Data System (ADS)

Liu, Z. Q.; Zhang, Z. F.

2014-04-01

There exist general conflicts between strength and toughness in crystalline engineering materials, and various strengthening and toughening strategies have been developed from the dislocation motion perspectives. Metallic glasses (MGs) have demonstrated great potentials owing to their unique properties; however, their structural applications are strictly limited. One of the key problems is that the traditional strengthening and toughening strategies and mechanisms are not applicable in MGs due to the absence of dislocations and crystalline microstructures. Here, we show that the strength and toughness, or equivalently the shear modulus and Poisson's ratio, are invariably mutually exclusive in MGs. Accordingly, the MGs can be categorized into four groups with different levels of integrated mechanical properties. It is further revealed that the conflicts originate fundamentally from the atomic bonding structures and the levels of strength-toughness combinations are indeed dominated by the bulk modulus. Moreover, we propose novel strategies for optimizing the mechanical properties of MGs from the elastic perspectives. We emphasize the significance of developing high bulk modulus MGs to achieve simultaneously both high strength and good toughness and highlight the elastic opportunities for strengthening and toughening materials.

Cohesive Energy-Lattice Constant and Bulk Modulus-Lattice Constant Relationships: Alkali Halides, Ag Halides, Tl Halides

NASA Technical Reports Server (NTRS)

Schlosser, Herbert

1992-01-01

In this note we present two expressions relating the cohesive energy, E(sub coh), and the zero pressure isothermal bulk modulus, B(sub 0), of the alkali halides. Ag halides and TI halides, with the nearest neighbor distances, d(sub nn). First, we show that the product E(sub coh)d(sub 0) within families of halide crystals with common crystal structure is to a good approximation constant, with maximum rms deviation of plus or minus 2%. Secondly, we demonstrate that within families of halide crystals with a common cation and common crystal structure the product B(sub 0)d(sup 3.5)(sub nn) is a good approximation constant, with maximum rms deviation of plus or minus 1.36%.

The development of new, low-cost perfluoroalkylether fluids with excellent low and high-temperature properties

NASA Technical Reports Server (NTRS)

Bierschenk, Thomas R.; Kawa, Hajimu; Juhlke, Timothy J.; Lagow, Richard J.

1988-01-01

A series of perfluoroalkylether (PFAE) fluids were synthesized by direct fluorination. Viscosity-temperature properties, oxidation stabilities, oxidation-corrosion properties, and lubricity were determined. The fluids were tested in the presence of common elastomers to check for compatibility. The bulk modulus of each was measured to determine if any could be used as nonflammable aircraft hydraulic fluid. It was determined that as the carbon to oxygen ratio decreases, the viscometric properties improve, the fluids may become poor lubricants, the bulk modulus increases, the surface tension increases, and the fluid density increases. The presence of difluoromethylene oxide units in the polymer does not seriously lower the oxidation and oxidation-corrosion stabilities as long as the difluoromethylene oxide units are separated by other units.

Hydrostatic pressure effects on the structural, elastic and thermodynamic properties of the complex transition metal hydrides A2OsH6 (A = Mg, Ca, Sr and Ba)

NASA Astrophysics Data System (ADS)

Souadia, Z.; Bouhemadou, A.; Boudrifa, O.; Bin-Omran, S.; Khenata, R.; Al-Douri, Y.

2017-10-01

We report a systematic first-principles density functional theory study on the pressure dependence of the structural parameters, elastic constants and related properties and thermodynamic properties of the complex transition metal hydrides Mg2OsH6, Ca2OsH6, Sr2OsH6 and Ba2OsH6. The calculated structural parameters are in excellent agreement with the existing data in the scientific literature. The single-crystal elastic constants and related properties were predicted using the stress-strain method. The elastic moduli of the polycrystalline aggregates were evaluated via the Voigt-Reuss-Hill approach. The dependences of the lattice parameter, bulk modulus, volume thermal expansion coefficient, isobaric and isochoric heat capacity and Debye temperature on the pressure and temperature, ranging from 0 to 15 GPa and from 0 to 1000 K, respectively, were investigated using the quasi-harmonic Debye model in combination with first-principles calculations.

Broadband unidirectional invisibility for airborne sound

NASA Astrophysics Data System (ADS)

Kan, Weiwei; Guo, Mengping; Shen, Zhonghua

2018-05-01

We present a metafluid-based broadband cloak capable of guiding acoustic waves around obstacles along given directions while maintaining the wavefront undisturbed. The required parameter distribution of the proposed cloak is derived by coordinate transformation and practically implemented by employing the acoustic metafluid formed with periodically arranged slabs in acoustic chambers. The method for independently modulating the effective mass density and bulk modulus of the metafluid is developed by tuning the geometry parameters and the temperature of the acoustic chamber in a specific process. By virtue of this free-modulated method, the range of realizable effective parameters is substantially broadened, and the acoustic impedance of the anisotropic structures can be well matched to the background. The performance of the designed structure is quantitatively evaluated in the frequency range of 3-4 kHz by the averaged invisibility factor. The results show that the proposed cloak is effective in manipulating the acoustic field along the given direction and suppressing the wave scattering from the hidden object.

Design of a broadband ultra-large area acoustic cloak based on a fluid medium

NASA Astrophysics Data System (ADS)

Zhu, Jian; Chen, Tianning; Liang, Qingxuan; Wang, Xiaopeng; Jiang, Ping

2014-10-01

A broadband ultra-large area acoustic cloak based on fluid medium was designed and numerically implemented with homogeneous metamaterials according to the transformation acoustics. In the present work, fluid medium as the body of the inclusion could be tuned by changing the fluid to satisfy the variant acoustic parameters instead of redesign the whole cloak. The effective density and bulk modulus of the composite materials were designed to agree with the parameters calculated from the coordinate transformation methodology by using the effective medium theory. Numerical simulation results showed that the sound propagation and scattering signature could be controlled in the broadband ultra-large area acoustic invisibility cloak, and good cloaking performance has been achieved and physically realized with homogeneous materials. The broadband ultra-large area acoustic cloaking properties have demonstrated great potentials in the promotion of the practical applications of acoustic cloak.

Temporal and spatial variation in porosity and compaction pressure for the viscoelastic slab

NASA Astrophysics Data System (ADS)

Morishige, M.; Van Keken, P. E.

2017-12-01

Fluid is considered to play key roles in subduction zones. It triggers various types of earthquakes by elevating pore-fluid pressure or forming hydrous minerals, and it also facilitates magma genesis by lowering the solidus temperatures of mantle and crustal rocks. Several previous numerical studies have worked on how fluid migrates and how porosity changes in time and space, but our knowledge of the fluid behavior remains limited. In this presentation, we demonstrate the detailed fluid behavior in the slab. The main features of this study are that (1) viscoelasticity is included, and that (2) fluid flow toward the inner part of the slab is also considered. We construct 2D and 3D finite element models for viscoelastic slab based on a theory of two-phase flow, which allows us to treat the movement of rock- and fluid- phases simultaneously. We solve the equations for porosity and compaction pressure which is defined as the pressure difference in between the two phases. Fluid source is fixed in time and space, and a uniform slab velocity is imposed for the whole model domain. There are several important parameters affecting the fluid behavior which includes bulk viscosity, bulk modulus, permeability, and fluid viscosity. Among these we fix bulk modulus and change the other parameters to investigate their effects on fluid migration. We find that when bulk viscosity is relatively high, elasticity is dominant and large amount of fluid is trapped in and around the fluid source. In addition, fluid migrates along the fluid source when relatively high ratio of permeability to fluid viscosity is assumed. Fluid generally moves with the slab when the ratio of permeability to fluid viscosity is low. One interesting feature is that in some cases porosity increases also in the deeper part of the fluid source due to the diffusion of compaction pressure. It suggests that the effects of resistance to volume change can be an alternative mechanism to effectively hydrate the inner part in the slab. In 3D, we find that fluid migrates in the maximum-dip direction of the slab. It leads to a fluid focusing where the slab bends away from the trench and it results in the increase in porosity and compaction pressure there. This finding may be useful to explain the observed along-arc variation in short-term slow slip events and the upper plane of double seismic zone.

Material model measurements and predictions for a random pore poly(epsilon-caprolactone) scaffold.

PubMed

Quinn, T P; Oreskovic, T L; Landis, F A; Washburn, N R

2007-07-01

We investigated material models for a polymeric scaffold used for bone. The material was made by co-extruding poly(epsilon-caprolactone) (PCL), a biodegradable polyester, and poly(ethylene oxide) (PEO). The water soluble PEO was removed resulting in a porous scaffold. The stress-strain curve in compression was fit with a phenomenological model in hyperbolic form. This material model will be useful for designers for quasi-static analysis as it provides a simple form that can easily be used in finite element models. The ASTM D-1621 standard recommends using a secant modulus based on 10% strain. The resulting modulus has a smaller scatter in its value compared with the coefficients of the hyperbolic model, and it is therefore easier to compare differences in material processing and ensure quality of the scaffold. A prediction of the small-strain elastic modulus was constructed from images of the microstructure. Each pixel of the micrographs was represented with a brick finite element and assigned the Young's modulus of bulk PCL or a value of 0 for a pore. A compressive strain was imposed on the model and the resulting stresses were calculated. The elastic constants of the scaffold were then computed with Hooke's law for a linear-elastic isotropic material. The model was able to predict the small-strain elastic modulus measured in the experiments to within one standard deviation. Thus, by knowing the microstructure of the scaffold, its bulk properties can be predicted from the material properties of the constituents. Copyright 2006 Wiley Periodicals, Inc.

Highly porous layers of silica nanospheres sintered by drying: scaling up of the elastic properties of the beads to the macroscopic mechanical properties.

PubMed

Lesaine, Arnaud; Bonamy, Daniel; Gauthier, Georges; Rountree, Cindy L; Lazarus, Véronique

2018-05-16

Layers obtained by drying a colloidal dispersion of silica spheres are found to be a good benchmark to test the elastic behaviour of porous media, in the challenging case of high porosities and nano-sized microstructures. Classically used for these systems, Kendall's approach explicitly considers the effect of surface adhesive forces onto the contact area between the particles. This approach provides the Young's modulus using a single adjustable parameter (the adhesion energy) but provides no further information on the tensorial nature and possible anisotropy of elasticity. On the other hand, homogenization approaches (e.g. rule of mixtures, and Eshelby, Mori-Tanaka and self-consistent schemes), based on continuum mechanics and asymptotic analysis, provide the stiffness tensor from the knowledge of the porosity and the elastic constants of the beads. Herein, the self-consistent scheme accurately predicts both bulk and shear moduli, with no adjustable parameter, provided the porosity is less than 35%, for layers composed of particles as small as 15 nm in diameter. Conversely, Kendall's approach is found to predict the Young's modulus over the full porosity range. Moreover, the adhesion energy in Kendall's model has to be adjusted to a value of the order of the fracture energy of the particle material. This suggests that sintering during drying leads to the formation of covalent siloxane bonds between the particles.

Axionic D3-D7 inflation

NASA Astrophysics Data System (ADS)

Burgess, C. P.; Cline, J. M.; Postma, M.

2009-03-01

We study the motion of a D3 brane moving within a Type IIB string vacuum compactified to 4D on K3 × T2/Z2 in the presence of D7 and O7 planes. We work within the effective 4D supergravity describing how the mobile D3 interacts with the lightest bulk moduli of the compactification, including the effects of modulus-stabilizing fluxes. We seek inflationary solutions to the resulting equations, performing our search numerically in order to avoid resorting to approximate parameterizations of the low-energy potential. We consider uplifting from D-terms and from the supersymmetry-breaking effects of anti-D3 branes. We find examples of slow-roll inflation (with anti-brane uplifting) with the mobile D3 moving along the toroidal directions, falling towards a D7-O7 stack starting from the antipodal point. The inflaton turns out to be a linear combination of the brane position and the axionic partner of the K3 volume modulus, and the similarity of the potential along the inflaton direction with that of racetrack inflation leads to the prediction ns <= 0.95 for the spectral index. The slow roll is insensitive to most of the features of the effective superpotential, and requires a one-in-104 tuning to ensure that the torus is close to square in shape. We also consider D-term inflation with the D3 close to the attractive D7, but find that for a broad (but not exhaustive) class of parameters the conditions for slow roll tend to destabilize the bulk moduli. In contrast to the axionic case, the best inflationary example of this kind requires the delicate adjustment of potential parameters (much more than the part-per-mille level), and gives inflation only at an inflection point of the potential (and so suffers from additional fine-tuning of initial conditions to avoid an overshoot problem).

Scaling Problems for Wave Propagation in Layered Systems. Volume 2

DTIC Science & Technology

1989-09-01

PROPERTIES OF ALUMINIUM , LEXAN AND CONCRETE ^lumiunui Lexan Concrete* Bulk Modulus (Gpa) 80 3.47 13.1 Shear Modulus (Gpa) 30 0.90 9.4 Density (kg/’m3...783 TXXii3. TZZW=O. SzX11=0. EhiO. S 0J . zDKiEi=xD (LVABI5) YDliki!D WLAF.4) F T 3. 1 8011 = 0. 1ASSSD. L 3= LVIRS C-PI1, THE COOBD. OF CELLS AROUND

A Focused Fundamental Study of Predicting Materials Degradation & Fatigue. Volume 1

DTIC Science & Technology

1997-05-31

physical properties are: bulk modulus, shear strength, coefficient of friction, modulus of elasticity/ rigidity and Poisson’s ratio. Each of these physical...acting on a subsurface crack when abrasive motion occurs on the surface using linear elastic fracture mechanics theory. Both mechanisms involve a...The body of the scattering 5 cell was a 4-way Swagelok*(Crawford Fitting Co., Solon, OH) connector with a 1.5 mm hole drilled in the top for

Challenging the Standard Model: Equation of State of Natural Peridotite at Lower-Mantle Conditions

NASA Astrophysics Data System (ADS)

Jeanloz, R.; Lee, K. K.; Shim, S.

2002-12-01

High-resolution x-ray diffraction of natural peridotite, before and after (subsolidus) laser heating at pressures as high as 107 GPa, yields results challenging the paradigm that the Earth's mantle is a homogeneously mixed layer having the bulk composition of pyrolite. The starting material for the experiments is representative of fertile upper mantle, and is indistinguishable from Ringwood's pyrolite compositions. It transforms to an assemblage of 76 (2)% (Mg0.88Fe0.06Al0.12Si0.94)O3 orthorhombic perovskite (opv) by volume at zero pressure, 17 (2)% (Mg0.80Fe0.20)O magnesiow\\x81stite (mw) and 7 (1)% CaSiO3 perovskite (cpv), and room-temperature isotherms for each phase within the assemblage are in good agreement with past results on the individual mineral phases. Different measurement techniques yield reproducible results, with the observed scatter being well explained by the (small) compositional variations within the mineral phases of the natural starting material. We find values of the opv/mw Fe/Mg partition coefficient consistent with prior results, 0.20 (0.10) with no evidence of any pressure dependence, and recent work on CaSiO3 perovskite shows that its structure exhibits slight tetragonal distortion at lower-mantle pressures. The thermal equation of state of the high-pressure assemblage, described in terms of the Debye temperature, Gruneisen parameter and its volume dependence, is well determined if past measurements at high pressures and temperatures are reanalysed in terms of internally-consistent calibration standards. In particular, one model for the thermal equation of state of gold that has been used to calibrate several key experiments is faulty and yields biased results. Our re-analysis shows that all experiments point to relatively high values for the thermal expansion of opv (hence of the entire high-pressure assemblage), compatible with earlier rather than more recent analyses. The resulting high-pressure, high-temperature bulk modulus of the high-pressure assemblage is constrained to about 5% at lower-mantle conditions, and is expected to be relatively insensitive to Fe abundance. Minimum temperatures of about 2000 K at 700 km depth rising to about 3000 K at 2500 km depth are required for the bulk modulus of the high-pressure assemblage to match the seismologically observed bulk modulus of the lower mantle. These values of temperature are in good accord with current estimates. The density of the pyrolite-composition high-pressure assemblage is then found to be at least 2 (1)%, (and plausibly 4 (2)%) lower than the seismologically determined density at corresponding depths. The density mismatch is partly attributable to the effect of Al on the volume of opv, as also found by others. Uncertainties in the measurements and analysis appear to be well constrained, and rule out pyrolite as a viable bulk composition for the preponderance of the mantle.

Assessment of Characteristic Function Modulus of Vibroacoustic Signal Given a Limit State Parameter of Diagnosed Equipment

NASA Astrophysics Data System (ADS)

Kostyukov, V. N.; Naumenko, A. P.; Kudryavtseva, I. S.

2018-01-01

Improvement of distinguishing criteria, determining defects of machinery and mechanisms, by vibroacoustic signals is a recent problem for technical diagnostics. The work objective is assessment of instantaneous values by methods of statistical decision making theory and risk of regulatory values of characteristic function modulus. The modulus of the characteristic function is determined given a fixed parameter of the characteristic function. It is possible to determine the limits of the modulus, which correspond to different machine’s condition. The data of the modulus values are used as diagnostic features in the vibration diagnostics and monitoring systems. Using such static decision-making methods as: minimum number of wrong decisions, maximum likelihood, minimax, Neumann-Pearson characteristic function modulus limits are determined, separating conditions of a diagnosed object.

Formation of collapsed tetragonal phase in EuCo₂As₂ under high pressure.

PubMed

Bishop, Matthew; Uhoya, Walter; Tsoi, Georgiy; Vohra, Yogesh K; Sefat, Athena S; Sales, Brian C

2010-10-27

The structural properties of EuCo₂As₂ have been studied up to 35 GPa, through the use of x-ray diffraction in a diamond anvil cell at a synchrotron source. At ambient conditions, EuCo₂As₂ ) (I4/mmm) has a tetragonal lattice structure with a bulk modulus of 48 ± 4 GPa. With the application of pressure, the a axis exhibits negative compressibility with a concurrent sharp decrease in c-axis length. The anomalous compressibility of the a axis continues until 4.7 GPa, at which point the structure undergoes a second-order phase transition to a collapsed tetragonal (CT) state with a bulk modulus of 111 ± 2 GPa. We found a strong correlation between the ambient pressure volume of 122 parents of superconductors and the corresponding tetragonal to collapsed tetragonal phase transition pressures.

Computer simulation of the matrix-inclusion interphase in bulk metallic glass based nanocomposites

NASA Astrophysics Data System (ADS)

Kokotin, V.; Hermann, H.; Eckert, J.

2011-10-01

Atomistic models for matrix-inclusion systems are generated. Analyses of the systems show that interphase layers of finite thickness appear interlinking the surface of the nanocrystalline inclusion and the embedding amorphous matrix. In a first approximation, the interphase is characterized as an amorphous structure with a density slightly reduced compared to that of the matrix. This result holds for both monatomic hard sphere systems and a Cu47.5Zr47.5Al5 alloy simulated by molecular dynamics (MD). The elastic shear and bulk modulus of the interphase are calculated by simulated deformation of the MD systems. Both moduli diminish with decreasing density but the shear modulus is more sensitive against density reduction by one order of magnitude. This result explains recent observations of shear band initiation at the amorphous-crystalline interface during plastic deformation.

Equation of state of rhenium and application for ultra high pressure calibration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anzellini, Simone; Dewaele, Agnès; Occelli, Florent

2014-01-28

The isothermal equation of state of rhenium has been measured by powder X-ray diffraction experiments up to 144 GPa at room temperature in a diamond anvil cell. A helium pressure transmitting medium was used to minimize the non-hydrostatic stress on the sample. The fit of pressure-volume data yields a bulk modulus K{sub 0} = 352.6 GPa and a pressure derivative of the bulk modulus K′{sub 0}=4.56. This equation of state differs significantly from a recent determination [Dubrovinsky et al., Nat. Commun. 3, 1163 (2012)], giving here a lower pressure at a given volume. The possibility of using rhenium gasket X-ray diffraction signal, with themore » present equation of state, to evaluate multi-Mbar pressures in the chamber of diamond anvil cells is discussed.« less

Phosphate-based glasses: Prediction of acoustical properties

NASA Astrophysics Data System (ADS)

El-Moneim, Amin Abd

2016-04-01

In this work, a comprehensive study has been carried out to predict the composition dependence of bulk modulus and ultrasonic attenuation coefficient in the phosphate-based glass systems PbO-P2O5, Li2O-TeO2-B2O3-P2O5, TiO2-Na2O-CaO-P2O5 and Cr2O3-doped Na2O-ZnO-P2O5 at room temperature. The prediction is based on (i) Makishima-Mackenzie theory, which correlates the bulk modulus with packing density and dissociation energy per unit volume, and (ii) Our recently presented semi-empirical formulas, which correlate the ultrasonic attenuation coefficient with the oxygen density, mean atomic ring size, first-order stretching force constant and experimental bulk modulus. Results revealed that our recently presented semi-empirical formulas can be applied successfully to predict changes of ultrasonic attenuation coefficient in binary PbO-P2O5 glasses at 10 MHz frequency and in quaternary Li2O-TeO2-B2O3-P2O5, TiO2-Na2O-CaO-P2O5 and Cr2O3-Na2O-ZnO-P2O5 glasses at 5 MHz frequency. Also, Makishima-Mackenzie theory appears to be valid for the studied glasses if the effect of the basic structural units that present in the glass network is taken into account.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

Ultrasonic Seismic Wave Elastic Moduli and Attenuation, Petro physical Models and Work Flows for Better Subsurface Imaging Related to Monitoring of Sequestrated Supercritical CO2 and Geothermal Energy Exploration

NASA Astrophysics Data System (ADS)

Harbert, W.; Delaney, D.; Mur, A. J.; Purcell, C.; Zorn, E.; Soong, Y.; Crandall, D.; Haljasmaa, I.

2016-12-01

To better understand the petrophysical response at ultrasonic frequencies in rhyolite and carbonate (relevant to CO2 storage and CO2 enhanced oil recovery) lithologies we conducted core analysis incorporating variation in temperature, effective pressure and pore filling fluid. Ultrasonic compressive and shear wave (VP, VS1 and VS2) velocities were measured allowing calculation of the Bulk modulus (K), Young's modulus (E), Lamè's first parameter (λ), Shear modulus (G), Poisson's ratio (ν), and P-wave modulus (M). In addition, from the ultrasonic waveform data collected, we employed the spectral ratio method to estimate the quality factor. Carbonate samples were tested dry, using atmospheric gas as the pore phase, and with deionized water, oil, and supercritical CO2. We observed that Qp was directly proportional to effective pressure in our rhyolite samples. In addition, we observed effects of core anisotropy on Qp, however this was not apparent in higher porosity samples. Increasing effective pressure seems to decrease the effects of ultrasonic P-wave anisotropy. Qp was inversely proportional to temperature, however this was not observed for higher porosity samples. Qp was highly dependent on the rock porosity. Higher porosity samples displayed significantly lower values of Qp. In our experiments we observed that ultrasonic wave scattering due to heterogeneities in the carbonate samples was dominant. Although we observed lower μρ values, trends in our data strongly agreed with the model proposed workers interpreting AVO trends in a LMR cross plot space. We found that μρ was proportional to temperature while λρ was temperature independent and that λρ-μρ trends were extremely dependent on porosity. Higher porosity results in lower values for both λρ and μρ. The presence of fluids causes a distinct shift in λρ values, an observation which could provide insight into subsurface exploration using amplitude variation with offset (AVO) classification. We present approaches to incorporate these laboratory results into well log calibrated MATLAB based Gassmann-Biot fluid substitution models incorporating compliant porosity, Thomsen parameters models that utilize orthorhombic velocity anisotropy to predict seismic responses.

Mechanical characterization of bulk Sylgard 184 for microfluidics and microengineering

NASA Astrophysics Data System (ADS)

Johnston, I. D.; McCluskey, D. K.; Tan, C. K. L.; Tracey, M. C.

2014-03-01

Polydimethylsiloxane (PDMS) elastomers are extensively used for soft lithographic replication of microstructures in microfluidic and micro-engineering applications. Elastomeric microstructures are commonly required to fulfil an explicit mechanical role and accordingly their mechanical properties can critically affect device performance. The mechanical properties of elastomers are known to vary with both curing and operational temperatures. However, even for the elastomer most commonly employed in microfluidic applications, Sylgard 184, only a very limited range of data exists regarding the variation in mechanical properties of bulk PDMS with curing temperature. We report an investigation of the variation in the mechanical properties of bulk Sylgard 184 with curing temperature, over the range 25 °C to 200 °C. PDMS samples for tensile and compressive testing were fabricated according to ASTM standards. Data obtained indicates variation in mechanical properties due to curing temperature for Young's modulus of 1.32-2.97 MPa, ultimate tensile strength of 3.51-7.65 MPa, compressive modulus of 117.8-186.9 MPa and ultimate compressive strength of 28.4-51.7 GPa in a range up to 40% strain and hardness of 44-54 ShA.

Elasticity Dominated Surface Segregation of Small Molecules in Polymer Mixtures

NASA Astrophysics Data System (ADS)

Krawczyk, Jarosław; Croce, Salvatore; McLeish, T. C. B.; Chakrabarti, Buddhapriya

2016-05-01

We study the phenomenon of migration of the small molecular weight component of a binary polymer mixture to the free surface using mean field and self-consistent field theories. By proposing a free energy functional that incorporates polymer-matrix elasticity explicitly, we compute the migrant volume fraction and show that it decreases significantly as the sample rigidity is increased. A wetting transition, observed for high values of the miscibility parameter can be prevented by increasing the matrix rigidity. Estimated values of the bulk modulus suggest that the effect should be observable experimentally for rubberlike materials. This provides a simple way of controlling surface migration in polymer mixtures and can play an important role in industrial formulations, where surface migration often leads to decreased product functionality.

Mechanical Properties of Uranium Silicides by Nanoindentation and Finite Elements Modeling

NASA Astrophysics Data System (ADS)

Carvajal-Nunez, U.; Elbakhshwan, M. S.; Mara, N. A.; White, J. T.; Nelson, A. T.

2018-02-01

Three methods were used to measure the mechanical properties of {U}3{Si}, {U}_3{Si}2, and USi. Quasi-static and continuous stiffness measurement nanoindentation were used to determine hardness and Young's modulus, and microindentation was used to evaluate the bulk hardness. Hardness and Young's modulus of the three U-Si compounds were both observed to increase with Si content. Finally, finite elements modelling was used to validate the nanoindentation data calculated for {U}3{Si}2 and estimate its yield strength.

Radion tunneling in modified theories of gravity

NASA Astrophysics Data System (ADS)

Paul, Tanmoy; SenGupta, Soumitra

2018-04-01

We consider a five dimensional warped spacetime where the bulk geometry is governed by higher curvature F( R) gravity. In this model, we determine the modulus potential originating from the scalar degree of freedom of higher curvature gravity. In the presence of this potential, we investigate the possibility of modulus (radion) tunneling leading to an instability in the brane configuration. Our results reveal that the parametric regions where the tunneling probability is highly suppressed, corresponds to the parametric values required to resolve the gauge hierarchy problem.

Estimation of static parameters based on dynamical and physical properties in limestone rocks

NASA Astrophysics Data System (ADS)

Ghafoori, Mohammad; Rastegarnia, Ahmad; Lashkaripour, Gholam Reza

2018-01-01

Due to the importance of uniaxial compressive strength (UCS), static Young's modulus (ES) and shear wave velocity, it is always worth to predict these parameters from empirical relations that suggested for other formations with same lithology. This paper studies the physical, mechanical and dynamical properties of limestone rocks using the results of laboratory tests which carried out on 60 the Jahrum and the Asmari formations core specimens. The core specimens were obtained from the Bazoft dam site, hydroelectric supply and double-curvature arch dam in Iran. The Dynamic Young's modulus (Ed) and dynamic Poisson ratio were calculated using the existing relations. Some empirical relations were presented to estimate uniaxial compressive strength, as well as static Young's modulus and shear wave velocity (Vs). Results showed the static parameters such as uniaxial compressive strength and static Young's modulus represented low correlation with water absorption. It is also found that the uniaxial compressive strength and static Young's modulus had high correlation with compressional wave velocity and dynamic Young's modulus, respectively. Dynamic Young's modulus was 5 times larger than static Young's modulus. Further, the dynamic Poisson ratio was 1.3 times larger than static Poisson ratio. The relationship between shear wave velocity (Vs) and compressional wave velocity (Vp) was power and positive with high correlation coefficient. Prediction of uniaxial compressive strength based on Vp was better than that based on Vs . Generally, both UCS and static Young's modulus (ES) had good correlation with Ed.

First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2)

NASA Astrophysics Data System (ADS)

Wen, Xiangli; Liang, Yuxuan; Bai, Pengpeng; Luo, Bingwei; Fang, Teng; Yue, Luo; An, Teng; Song, Weiyu; Zheng, Shuqi

2017-11-01

The thermodynamic properties of Fe-S compounds with different crystal structure are very different. In this study, the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) were investigated by first-principles calculations. Examination of the electronic density of states shows that mackinawite (FeS) is metallic and that pyrite (FeS2) is a semiconductor with a band gap of Eg = 1.02 eV. Using the stress-strain method, the elastic properties including the bulk modulus and shear modulus were derived from the elastic Cij data. Density functional perturbation theory (DFPT) calculations within the quasi-harmonic approximation (QHA) were used to calculate the thermodynamic properties, and the two Fe-S compounds are found to be dynamically stable. The isothermal bulk modulus, thermal expansion coefficient, heat capacities, Gibbs free energy and entropy of the Fe-S compounds are obtained by first-principles phonon calculations. Furthermore, the temperature of the mackinawite (FeS) ⟶ pyrite (FeS2) phase transition at 0 GPa was predicted. Based on the calculation results, the model for prediction of Fe-S compounds in the Fe-H2S-H2O system was improved.

Strengthening and toughening metallic glasses: The elastic perspectives and opportunities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Z. Q.; Zhang, Z. F., E-mail: zhfzhang@imr.ac.cn

2014-04-28

There exist general conflicts between strength and toughness in crystalline engineering materials, and various strengthening and toughening strategies have been developed from the dislocation motion perspectives. Metallic glasses (MGs) have demonstrated great potentials owing to their unique properties; however, their structural applications are strictly limited. One of the key problems is that the traditional strengthening and toughening strategies and mechanisms are not applicable in MGs due to the absence of dislocations and crystalline microstructures. Here, we show that the strength and toughness, or equivalently the shear modulus and Poisson's ratio, are invariably mutually exclusive in MGs. Accordingly, the MGs canmore » be categorized into four groups with different levels of integrated mechanical properties. It is further revealed that the conflicts originate fundamentally from the atomic bonding structures and the levels of strength-toughness combinations are indeed dominated by the bulk modulus. Moreover, we propose novel strategies for optimizing the mechanical properties of MGs from the elastic perspectives. We emphasize the significance of developing high bulk modulus MGs to achieve simultaneously both high strength and good toughness and highlight the elastic opportunities for strengthening and toughening materials.« less

Operating the Portable Seismic Pavement Analyzer

DTIC Science & Technology

2006-12-01

8 Thickness versus modulus...amplitude versus time waveforms....................................................................... 9 Figure 10. A thickness versus Young’s modulus plot...modulus of portland cement concrete (PCC) and asphalt concrete (AC) pavements. Additional strength parameters necessary for structural pavement

Impedance and electric modulus approaches to investigate four origins of giant dielectric constant in CaCu3Ti4O12 ceramics

NASA Astrophysics Data System (ADS)

Yuan, Wen-Xiang

2012-03-01

The frequency dependence of electric modulus of polycrystalline CaCu3Ti4O12 (CCTO) ceramics has been investigated. The experimental data have also been analyzed in the complex plane of impedance and electric modulus, and a suitable equivalent circuit has been proposed to explain the dielectric response. Four dielectric responses are first distinguished in the impedance and modulus spectroscopies. The results are well interpreted in terms of a triple insulating barrier capacitor model. Using this model, these four dielectric relaxations are attributed to the domain, domain-boundary, grain-boundary, and surface layer effects with three Maxwell-Wagner relaxations. Moreover, the values of the resistance and capacitance of bulk CCTO phase, domain-boundary, grain-boundary and surface layer contributions have been calculated directly from the peak characteristics of spectroscopic plots.

Predicting the shock compression response of heterogeneous powder mixtures

NASA Astrophysics Data System (ADS)

Fredenburg, D. A.; Thadhani, N. N.

2013-06-01

A model framework for predicting the dynamic shock-compression response of heterogeneous powder mixtures using readily obtained measurements from quasi-static tests is presented. Low-strain-rate compression data are first analyzed to determine the region of the bulk response over which particle rearrangement does not contribute to compaction. This region is then fit to determine the densification modulus of the mixture, σD, an newly defined parameter describing the resistance of the mixture to yielding. The measured densification modulus, reflective of the diverse yielding phenomena that occur at the meso-scale, is implemented into a rate-independent formulation of the P-α model, which is combined with an isobaric equation of state to predict the low and high stress dynamic compression response of heterogeneous powder mixtures. The framework is applied to two metal + metal-oxide (thermite) powder mixtures, and good agreement between the model and experiment is obtained for all mixtures at stresses near and above those required to reach full density. At lower stresses, rate-dependencies of the constituents, and specifically those of the matrix constituent, determine the ability of the model to predict the measured response in the incomplete compaction regime.

A fractional model with parallel fractional Maxwell elements for amorphous thermoplastics

NASA Astrophysics Data System (ADS)

Lei, Dong; Liang, Yingjie; Xiao, Rui

2018-01-01

We develop a fractional model to describe the thermomechanical behavior of amorphous thermoplastics. The fractional model is composed of two parallel fractional Maxwell elements. The first fractional Maxwell model is used to describe the glass transition, while the second component is aimed at describing the viscous flow. We further derive the analytical solutions for the stress relaxation modulus and complex modulus through Laplace transform. We then demonstrate the model is able to describe the master curves of the stress relaxation modulus, storage modulus and loss modulus, which all show two distinct transition regions. The obtained parameters show that the modulus of the two fractional Maxwell elements differs in 2-3 orders of magnitude, while the relaxation time differs in 7-9 orders of magnitude. Finally, we apply the model to describe the stress response of constant strain rate tests. The model, together with the parameters obtained from fitting the master curve of stress relaxation modulus, can accurately predict the temperature and strain rate dependent stress response.

Constitutive models for a poly(e-caprolactone) scaffold.

PubMed

Quinn, T P; Oreskovic, T L; McCowan, C N; Washburn, N R

2004-01-01

We investigate material models for a porous, polymeric scaffold used for bone. The material was made by co-extruding poly(e-caprolactone) (PCL), a biodegradable polyester, and poly(ethylene oxide) (PEO). The water soluble PEO was removed resulting in a porous scaffold. The stress-strain curve in compression was fit with a phenomenological model in hyperbolic form. This material model will be useful for designers for quasi-static analysis as it provides a simple form that can easily be used in finite element models. The ASTM D-1621 standard recommends using a secant modulus based on 10% strain. The resulting modulus has a smaller scatter in its value compared to the coefficients of the hyperbolic model, and it is therefore easier to compare material processing differences and ensure quality of the scaffold. A third material model was constructed from images of the microstructure. Each pixel of the micrographs was represented with a brick finite element and assigned the Young's modulus of bulk PCL or a value of 0 for a pore. A compressive strain was imposed on the model and the resulting stresses were calculated. The elastic constants of the scaffold were then computed using Hooke's law for a linear-elastic isotropic material. The model was able to predict the small strain Young's modulus measured in the experiments to within one standard deviation. Thus, by knowing the microstructure of the scaffold, its bulk properties can be predicted from the material properties of the constituents.

Geophysical Signatures to Monitor Fluids and Mineralization for CO2 Sequestration in Basalts

NASA Astrophysics Data System (ADS)

Otheim, L. T.; Adam, L.; Van Wijk, K.; Batzle, M. L.; Mcling, T. L.; Podgorney, R. K.

2011-12-01

Carbon dioxide sequestration in large reservoirs can reduce emissions of this green house gas into the atmosphere. Basalts are promising host rocks due to their volumetric extend, worldwide distribution, and recent observations that CO2-water mixtures react with basalt minerals to precipitate as carbonate minerals, trapping the CO2. The chemical reaction between carbonic acid and minerals rich in calcium, magnesium and iron precipitates carbonates in the pore space. This process would increase the elastic modulus and velocity of the rock. At the same time, the higher compressibility of CO2 over water changes the elastic properties of the rock, decreasing the saturated rock bulk modulus and the P-wave velocity. Reservoirs where the rock properties change as a result of fluid or pressure changes are commonly monitored with seismic methods. Here we present experiments to study the feasibility of monitoring CO2 migration in a reservoir and CO2-rock reactions for a sequestration scenario in basalts. Our goal is to measure the rock's elastic response to mineralization with non-contacting ultrasonic lasers, and the effect of fluid substitution at reservoir conditions at seismic and ultrasonic frequencies. For the fluid substitution experiment we observe changes in the P- and S-wave velocities when saturating the sample with super-critical (sc) CO2, CO2-water mixtures and water alone for different pore and confining pressures. The bulk modulus of the rock is significantly dependent on frequency in the 2~to 106~Hz range, for CO2-water mixtures and pure water saturations. Dry and pure CO2 (sc or gas) do not show a frequency dependence on the modulus. Moreover, the shear wave modulus is not dispersive for either fluid. The frequency dependence of the elastic parameters is related to the attenuation (1/Q) of the rock. We will show the correlation between frequency dependent moduli and attenuation data for the different elastic moduli of the rocks. Three other basalt samples were stored in a pressure chamber with a sc CO2-water solution to study the effect of mineralization on the elastic properties of the rock. The rock elastic properties are recorded with non-contacting ultrasonic lasers at room conditions. After 15 weeks the first post-mineralization scan showed differences in the rock velocities with respect to the pre-mineralization scan. The analysis is done through coda wave interferometry and direct arrivals. The samples were inserted back into the pressure vessel for continuing mineralization and subsequent scans. Finally, we will discuss the applicability of Gassmann's equation and how the combination of mineralization together with CO2-water mixture affects the velocity of waves in basalt rocks.

The influence of micropore size on the mechanical properties of bulk hydroxyapatite and hydroxyapatite scaffolds.

PubMed

Cordell, Jacqueline M; Vogl, Michelle L; Wagoner Johnson, Amy J

2009-10-01

While recognized as a promising bone substitute material, hydroxyapatite (HA) has had limited use in clinical settings because of its inherent brittle behavior. It is well established that macropores ( approximately 100 microm) in a HA implant, or scaffold, are required for bone ingrowth, but recent research has shown that ingrowth is enhanced when scaffolds also contain microporosity. HA is sensitive to synthesis and processing parameters and therefore characterization for specific applications is necessary for transition to the clinic. To that end, the mechanical behavior of bulk microporous HA and HA scaffolds with multi-scale porosity (macropores between rods in the range of 250-350 microm and micropores within the rods with average size of either 5.96 microm or 16.2 microm) was investigated in order to determine how strength and reliability were affected by micropore size (5.96 microm versus 16.2 microm). For the bulk microporous HA, strength increased with decreasing micropore size in both bending (19 MPa to 22 MPa) and compression (71 MPa to 110 MPa). To determine strength reliability, the Weibull moduli for the bulk microporous HA were determined. The Weibull moduli for bending increased (became more reliable) with decreasing pore size (7 to 10) while the Weibull moduli for compression decreased (became less reliable) with decreasing pore size (9 to 6). Furthermore, the elastic properties of the bulk microporous HA (elastic modulus of 30 GPa) and the compressive strengths of the HA scaffolds with multi-scale porosity (8 MPa) did not vary with pore size. The mechanisms responsible for the trends observed were discussed.

Passive and semi-active heave compensator: Project design methodology and control strategies.

PubMed

Cuellar Sanchez, William Humberto; Linhares, Tássio Melo; Neto, André Benine; Fortaleza, Eugênio Libório Feitosa

2017-01-01

Heave compensator is a system that mitigates transmission of heave movement from vessels to the equipment in the vessel. In drilling industry, a heave compensator enables drilling in offshore environments. Heave compensator attenuates movement transmitted from the vessel to the drill string and drill bit ensuring security and efficiency of the offshore drilling process. Common types of heave compensators are passive, active and semi-active compensators. This article presents 4 main points. First, a bulk modulus analysis obtains a simple condition to determine if the bulk modulus can be neglected in the design of hydropneumatic passive heave compensator. Second, the methodology to design passive heave compensators with the desired frequency response. Third, four control methodologies for semi-active heave compensator are tested and compared numerically. Lastly, we show experimental results obtained from a prototype with the methodology developed to design passive heave compensator.

Ground state properties of 3d metals from self-consistent GW approach

DOE PAGES

Kutepov, Andrey L.

2017-10-06

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Growth and characterization of β-Ga2O3 crystals

NASA Astrophysics Data System (ADS)

Nikolaev, V. I.; Maslov, V.; Stepanov, S. I.; Pechnikov, A. I.; Krymov, V.; Nikitina, I. P.; Guzilova, L. I.; Bougrov, V. E.; Romanov, A. E.

2017-01-01

Here we report on the growth and characterization of β-Ga2O3 bulk crystals and polycrystalline layer on different substrates. Bulk β-Ga2O3 crystals were produced by free crystallisation of gallium oxide melt in sapphire crucible. Transparent single crystals measuring up to 8 mm across were obtained. Good structural quality was confirmed by x-ray diffraction rocking curve FWHM values of 46″. Young's modulus, shear modulus and hardness of the β-Ga2O3 crystals were measured by nanoindentation and Vickers microindentation techniques. Polycrystalline β-Ga2O3 films were deposited on silicon and sapphire substrates by sublimation method. It was found that structure and morphology of the films were greatly influenced by the material and orientation of the substrates. The best results were achieved on a-plane sapphire substrates where predominantly (111) oriented films were obtained.

Ground state properties of 3d metals from self-consistent GW approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutepov, Andrey L.

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Exploration of phase transition in Th2C under pressure: An Ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.

2018-05-01

With the motivation of searching for new compounds in the Th-C system, we have performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-100 GPa. We have found previously unknown, thermodynamically stable, composition Th2C along with experimentally known ThC, ThC2 and Th2C3 phases at 0 GPa. Interestingly at pressure of 13 GPa the predicted ground state orthorhombic (SG no. 59, Pmmn) phase of Th2C transforms to trigonal (SG no. 164, P-3m1) phase. We also find the mechanical and dynamical stability of both the phases. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of Pmmn phase at ambient conditions.

Hydrostatic compression of Fe(1-x)O wuestite

NASA Technical Reports Server (NTRS)

Jeanloz, R.; Sato-Sorensen, Y.

1986-01-01

Hydrostatic compression measurements on Fe(0.95)O wuestite up to 12 GPa yield a room temperature value for the isothermal bulk modulus of K(ot) = 157 (+ or - 10) GPa at zero pressure. This result is in accord with previous hydrostatic and nonhydrostatic measurements of K(ot) for wuestites of composition: 0.89 = Fe/O 0.95. Dynamic measurements of the bulk modulus by ultrasonic, shock-wave and neutron-scattering experiments tend to yield a larger value: K(ot) approximately 180 GPa. The discrepancy between static and dynamic values cannot be explained by the variation of K(ot) with composition, as has been proposed. This conclusion is based on high-precision compression data and on theoretical models of the effects of defects on elastic constants. Barring serious errors in the published measurements, the available data suggest that wuestite exhibits a volume relaxation under pressure.

Anticorrelated seismic velocity anomalies from post-perovskite in the lowermost mantle

USGS Publications Warehouse

Hutko, Alexander R.; Lay, T.; Revenaugh, Justin; Garnero, E.J.

2008-01-01

Earth's lowermost mantle has thermal, chemical, and mineralogical complexities that require precise seismological characterization. Stacking, migration, and modeling of over 10,000 P and S waves that traverse the deep mantle under the Cocos plate resolve structures above the core-mantle boundary. A small -0.07 ?? 0.15% decrease of P wave velocity (Vp) is accompanied by a 1.5 ?? 0.5% increase in S wave velocity (Vs) near a depth of 2570 km. Bulk-sound velocity [Vb = (V p2 - 4/3Vs2)1/2] decreases by -1.0 ?? 0.5% at this depth. Transition of the primary lower-mantle mineral, (Mg1-x-y FexAly)(Si,Al) O3 perovskite, to denser post-perovskite is expected to have a negligible effect on the bulk modulus while increasing the shear modulus by ???6%, resulting in local anticorrelation of Vb and Vs anomalies; this behavior explains the data well.

Passive and semi-active heave compensator: Project design methodology and control strategies

PubMed Central

Cuellar Sanchez, William Humberto; Neto, André Benine; Fortaleza, Eugênio Libório Feitosa

2017-01-01

Heave compensator is a system that mitigates transmission of heave movement from vessels to the equipment in the vessel. In drilling industry, a heave compensator enables drilling in offshore environments. Heave compensator attenuates movement transmitted from the vessel to the drill string and drill bit ensuring security and efficiency of the offshore drilling process. Common types of heave compensators are passive, active and semi-active compensators. This article presents 4 main points. First, a bulk modulus analysis obtains a simple condition to determine if the bulk modulus can be neglected in the design of hydropneumatic passive heave compensator. Second, the methodology to design passive heave compensators with the desired frequency response. Third, four control methodologies for semi-active heave compensator are tested and compared numerically. Lastly, we show experimental results obtained from a prototype with the methodology developed to design passive heave compensator. PMID:28813494

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

NASA Astrophysics Data System (ADS)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

Developments in Acoustic Metamaterials for Acoustic Ground Cloaks

NASA Astrophysics Data System (ADS)

Kerrian, Peter Adam

The objective of acoustic cloaking is to eliminate both the back scattered and forward scattered acoustic fields by redirecting the incident wave around an object. Acoustic ground cloaks, which conceal an object on a rigid reflecting surface, utilize a linear coordinate transformation to map the flat surface to a void by compressing space into two cloaking regions consisting of a homogeneous anisotropic acoustic metafluid. Transformation acoustics allows for the realization of a coordinate transformation through a reinterpretation of the scale factors as a new material in the original coordinate system. Previous work has demonstrated at least three types of unit cells exhibit homogeneous anisotropic mass density and homogeneous isotropic bulk modulus: alternating layers of homogeneous isotropic fluids, perforated plates and solid inclusions. The primary focus of this dissertation is to demonstrate underwater anisotropic mass density with a solid inclusion unit cell and realize an underwater perforated plate acoustic ground cloak. An in depth analysis into the methods used to characterize the effective material parameters of solid inclusion unit cells with water as the background fluid was performed for both single inclusion unit cells as well as multi-inclusion unit cells. The degree of density anisotropy obtainable for a rigid single inclusion unit cell is limited by the size of the inclusion. However, a greater degree of anisotropy can be achieved by introducing additional inclusions into the unit cell design. For example, including a foam material that is less dense than the background fluid, results in an anisotropic density tensor with one component greater than and one component less than the value of the background fluid. The results of a parametric study determined that for a multi-inclusion unit cell, the effective material parameters can be controlled by the dimensions of the rigid inclusion as well as the material parameters and dimensions of the foam inclusions. Non-destructive acoustic excitation techniques were used to extract the material parameters of different grades of foam to identify the ideal grade for use in a multi-inclusion unit cell. Single inclusion and multi-inclusion bulk metamaterial samples were constructed and tested to characterize the effective material properties to determine if they exhibited the desired homogeneous anisotropic behavior. The single steel inclusion metamaterial behaved as expected, demonstrating anisotropic mass density and isotropic bulk modulus. Almost no sound energy was transmitted through the multi-inclusion metamaterial, contrary to expectation, because of the presence of air bubbles, both on the surface of the foam as well as potentially in between the inclusions. Finally, an underwater acoustic ground cloak was constructed from perforated steel plates and experimentally tested to conceal an object on a pressure release surface. The perforated plate acoustic ground cloak successfully cloaked the scattered object over a broad frequency range of 7 [kHz] to 12 [kHz]. There was excellent agreement between the phase of the surface reflection and the cloak reflection with a small amplitude difference attributed to the difference between a water - air and a water - mylar - air boundary. Above 15 [kHz], the cloaking performance decreased as the effective material parameters of the perforated plate metamaterial deviated from the required material parameters.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heffernan, Karina M.; Ross, Nancy L., E-mail: nross@vt.edu; Spencer, Elinor C.

Accurate elastic constants for gadolinium phosphate (GdPO{sub 4}) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO{sub 4} determined under hydrostatic conditions, 128.1(8) GPa (K′=5.8(2)), is markedly different from that obtained with GdPO{sub 4} under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. High pressure Raman and diffraction analysis indicate that the PO{sub 4} tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO{sub 4} structure is facilitated by bending/twisting of the Gd–O–P links that result in increased distortion in themore » GdO{sub 9} polyhedra. - Graphical abstract: A high-pressure single crystal diffraction study of GdPO{sub 4} with the monazite structure is presented. The elastic behaviour of rare-earth phosphates are believed to be sensitive to shear forces. The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. Compression of the structure is facilitated by bending/twisting of the Gd−O−P links that result in increased distortion in the GdO{sub 9} polyhedra. Display Omitted - Highlights: • The elastic responses of rare-earth phosphates are sensitive to shear forces. • The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. • Twisting of the inter-polyhedral links allows compression of the GdPO{sub 4} structure. • Changes to the GdO{sub 9} polyhedra occur in response to pressure (<7.0 GPa).« less

A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

The effect of pressure variation on stability, structural parameters, elastic constants, mechanical, electronic and thermodynamic properties of cubic SrKF3 fluoroperovskite have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with Quasi-harmonic Debye model in which the phonon effects are considered. The calculated lattice parameters show a prominent decrease in lattice constant and bonds length with the increase in pressure. The application of pressure from 0 to 25 GPa reveals a predominant characteristic associated with widening of bandgap with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. We have successfully computed variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities at pressure and temperature in the range of 0-25 GPa and 0-600 K.

Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

Effect of Hypoeutectic Boron Additions on the Grain Size and Mechanical Properties of Ti-6Al-4V Manufactured with Powder Bed Electron Beam Additive Manufacturing

NASA Astrophysics Data System (ADS)

Mahbooba, Zaynab; West, Harvey; Harrysson, Ola; Wojcieszynski, Andrzej; Dehoff, Ryan; Nandwana, Peeyush; Horn, Timothy

2017-03-01

In additive manufacturing, microstructural control is feasible via processing parameter alteration. However, the window for parameter variation for certain materials, such as Ti-6Al-4V, is limited, and alternative methods must be employed to customize microstructures. Grain refinement and homogenization in cast titanium alloys has been demonstrated through the addition of hypoeutectic concentrations of boron. This work explores the influence of 0.00 wt.%, 0.25 wt.%, 0.50 wt.%, and 1.0 wt.% boron additions on the microstructure and bulk mechanical properties of Ti-6Al-4V samples fabricated in an Arcam A2 electron beam melting (EBM) system with commercial processing parameters for Ti-6Al-4V. Analyses of EBM fabricated Ti-6Al-4V + B indicate that the addition of 0.25-1.0 wt.% boron progressively refines the grain structure, and it improves hardness and elastic modulus. Despite a reduction in size, the β grain structure remained columnar as a result of directional heat transfer during EBM fabrication.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Dynamic modulus of hot mix asphalt : final report, June 2009.

DOT National Transportation Integrated Search

2009-06-01

One of the most critical parameters needed for the upcoming Mechanistic Empirical Pavement Design Guide : (MEPDG) is the dynamic modulus (E*), which will be used for flexible pavement design. The dynamic modulus : represents the stiffness of the asph...

Mechanical Properties of Uranium Silicides by Nanoindentation and Finite Elements Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carvajal-Nunez, U.; Elbakhshwan, M. S.; Mara, N. A.

Three methods were used to measure the mechanical properties of U 3Si, U 3Si 2, and USi. Quasi-static and continuous stiffness measurement nanoindentation were used to determine hardness and Young’s modulus, and microindentation was used to evaluate the bulk hardness. Hardness and Young’s modulus of the three U-Si compounds were both observed to increase with Si content. In conclusion, finite elements modelling was used to validate the nanoindentation data calculated for U 3Si 2 and estimate its yield strength.

Static analysis of a sonar dome rubber window

NASA Technical Reports Server (NTRS)

Lai, J. L.

1978-01-01

The application of NASTRAN (level 16.0.1) to the static analysis of a sonar dome rubber window (SDRW) was demonstrated. The assessment of the conventional model (neglecting the enclosed fluid) for the stress analysis of the SDRW was made by comparing its results to those based on a sophisticated model (including the enclosed fluid). The fluid was modeled with isoparametric linear hexahedron elements with approximate material properties whose shear modulus was much smaller than its bulk modulus. The effect of the chosen material property for the fluid is discussed.

Mechanical Properties of Uranium Silicides by Nanoindentation and Finite Elements Modeling

DOE PAGES

Carvajal-Nunez, U.; Elbakhshwan, M. S.; Mara, N. A.; ...

2017-12-04

Three methods were used to measure the mechanical properties of U 3Si, U 3Si 2, and USi. Quasi-static and continuous stiffness measurement nanoindentation were used to determine hardness and Young’s modulus, and microindentation was used to evaluate the bulk hardness. Hardness and Young’s modulus of the three U-Si compounds were both observed to increase with Si content. In conclusion, finite elements modelling was used to validate the nanoindentation data calculated for U 3Si 2 and estimate its yield strength.

The impedance spectroscopic study and dielectric relaxation in A(Ni1/3Ta2/3)O3 [A=Ba, Ca and Sr

NASA Astrophysics Data System (ADS)

Hoque, Md M.; Dutta, A.; Kumar, S.; Sinha, T. P.

2012-09-01

We present the results of impedance spectroscopic study with its analytical interpretations in the framework of electric modulus formalism for Barium Nickel Tantalate Ba(Ni1/3Ta2/3)O3 (BNT), Calcium Nickel Tantalate Ca(Ni1/3Ta2/3)O3 (CNT) and Strontium Nickel Tantalate Sr(Ni1/3Ta2/3)O3 (SNT) synthesized by the solid-state reaction technique. The results of powder X-ray diffraction study reveal that BNT and SNT crystallize in cubic structure with lattice parameter a=4.07 Å and 3.98 Å respectively, whereas CNT crystallizes in monoclinic structure having lattice parameters, a=5.71 Å, b=13.45 Å and c=5.47 Å with β=118.3°. The logarithmic angular frequency dependence of the real part of complex dielectric permittivity and loss tangent as a function of temperature indicate significant dielectric relaxation in the samples, which have been explained by the Debye theory. The frequency dependence of the loss peak and the imaginary part of electrical modulus are found to obey the Arrhenius law. The relaxation mechanism of these samples is modeled by the Cole-Cole equation. This confirms that the polarization mechanism in BNT, CNT and SNT is due to the bulk effect arising in semiconductive grains. The scaling behavior of imaginary part of electric modulus M″ suggests that the relaxation describes the same mechanism at various temperatures but relaxation frequency is strongly temperature dependent. The normalized peak positions of tan δ/tan δm and M″/M″m versus log ω for BNT, CNT and SNT do not overlap completely and are very close to each other. These indicate the presence of both long-range and localized relaxation. Due to their high dielectric constant and low loss tangent, these materials may find several technological applications such as in capacitors, resonators, filters and integrated circuits.

A new model linking elastic properties and ionic conductivity of mixed network former glasses.

PubMed

Wang, Weimin; Christensen, Randilynn; Curtis, Brittany; Martin, Steve W; Kieffer, John

2018-01-17

Glasses are promising candidate materials for all-solid-state electrolytes for rechargeable batteries due to their outstanding mechanical stability, wide electrochemical stability range, and open structure for potentially high conductivity. Mechanical stiffness and ionic conductivity are two key parameters for solid-state electrolytes. In this study, we investigate two mixed-network former glass systems, sodium borosilicate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)SiO 2 ] and sodium borogermanate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)GeO 2 ] glasses. With mixed-network formers, the structure of the network changes while the network modifier mole fraction is kept constant, i.e., x = 0.2, which allows us to analyze the effect of the network structure on various properties, including ionic conductivity and elastic properties. Besides the non-linear, non-additive mixed glass former effect, we find that the longitudinal, shear and Young's moduli depend on the combined number density of tetrahedrally and octahedrally coordinated network former elements. These units provide connectivity in three dimensions, which is required for the networks to exhibit restoring forces in response to isotropic and shear deformations. Moreover, the activation energy for modifier cation, Na + , migration is strongly correlated with the bulk modulus, suggesting that the elastic strain energy associated with the passageway dilation for the sodium ions is governed by the bulk modulus of the glass. The detailed analysis provided here gives an estimate for the number of atoms in the vicinity of the migrating cation that are affected by elastic deformation during the activated process. The larger this number and the more compliant the glass network, the lower is the activation energy for the cation jump.

Ab initio investigation of the structural and electronic properties of the MgFBrxCl1-x quaternary alloy

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Alidoosti, Mohammad

2014-11-01

In the present work, we have performed first principles calculations to study the structural and electronic properties of the MgFBrxCl1-x quaternary alloys using the pseudo-potential plane wave approach within the framework of density functional theory. By using the optimized initial parameters, we have obtained the physical quantities such as equilibrium lattice constants a and c, cohesive energy and band gap and then fitted the results by a quadratic expression for all x compositions. The results of bulk modulus exhibit nearly linear concentration dependence (LCD) but other quantities show nonlinear dependence. Finally, we have calculated the total and angular momentum decomposed (partial) density of states and determined the contributions of different orbitals of each atoms.

First-principles investigation of structural, elastic, lattice dynamical and thermodynamic properties of lithium sulfur under pressure

NASA Astrophysics Data System (ADS)

Saib, S.; Bouarissa, N.

2017-10-01

In this study we report on the influence of hydrostatic pressure on structural, elastic, lattice dynamical and thermal properties of Li2S in the anti-fluorite structure using ab initio pseudopotential approach based on the density functional perturbation theory. Our results are found to be in good agreement with those existing in the literature. The present phonon dispersion spectra, dielectric constants and Born effective charges may be seen as the first investigation for the material under load. The pressure dependence of all features of interest has been examined and discussed. Besides, the temperature dependence of the lattice parameter and bulk modulus is predicted. The generalized elastic stability criteria showed that the material of interest is mechanically unstable for pressures beyond 55 GPa.

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Empirical relations of rock properties of outcrop and core samples from the Northwest German Basin for geothermal drilling

NASA Astrophysics Data System (ADS)

Reyer, D.; Philipp, S. L.

2014-09-01

Information about geomechanical and physical rock properties, particularly uniaxial compressive strength (UCS), are needed for geomechanical model development and updating with logging-while-drilling methods to minimise costs and risks of the drilling process. The following parameters with importance at different stages of geothermal exploitation and drilling are presented for typical sedimentary and volcanic rocks of the Northwest German Basin (NWGB): physical (P wave velocities, porosity, and bulk and grain density) and geomechanical parameters (UCS, static Young's modulus, destruction work and indirect tensile strength both perpendicular and parallel to bedding) for 35 rock samples from quarries and 14 core samples of sandstones and carbonate rocks. With regression analyses (linear- and non-linear) empirical relations are developed to predict UCS values from all other parameters. Analyses focus on sedimentary rocks and were repeated separately for clastic rock samples or carbonate rock samples as well as for outcrop samples or core samples. Empirical relations have high statistical significance for Young's modulus, tensile strength and destruction work; for physical properties, there is a wider scatter of data and prediction of UCS is less precise. For most relations, properties of core samples plot within the scatter of outcrop samples and lie within the 90% prediction bands of developed regression functions. The results indicate the applicability of empirical relations that are based on outcrop data on questions related to drilling operations when the database contains a sufficient number of samples with varying rock properties. The presented equations may help to predict UCS values for sedimentary rocks at depth, and thus develop suitable geomechanical models for the adaptation of the drilling strategy on rock mechanical conditions in the NWGB.

Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.

NASA Astrophysics Data System (ADS)

Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Use of radiation in biomaterials science

NASA Astrophysics Data System (ADS)

Benson, Roberto S.

2002-05-01

Radiation is widely used in the biomaterials science for surface modification, sterilization and to improve bulk properties. Radiation is also used to design of biochips, and in situ photopolymerizable of bioadhesives. The energy sources most commonly used in the irradiation of biomaterials are high-energy electrons, gamma radiation, ultraviolet (UV) and visible light. Surface modification involves placement of selective chemical moieties on the surface of a material by chemical reactions to improve biointeraction for cell adhesion and proliferation, hemocompatibility and water absorption. The exposure of a polymer to radiation, especially ionizing radiation, can lead to chain scission or crosslinking with changes in bulk and surface properties. Sterilization by irradiation is designed to inactivate most pathogens from the surface of biomedical devices. An overview of the use of gamma and UV radiation to improve surface tissue compatibility, bulk properties and surface properties for wear resistance, formation of hydrogels and curing dental sealants and bone adhesives is presented. Gamma and vacuum ultraviolet (VUV) irradiated ultrahigh molecular weight polyethylene (UHMWPE) exhibit improvement in surface modulus and hardness. The surface modulus and hardness of UHMWPE showed a dependence on type of radiation, dosage and processing. VUV surface modified e-PTFE vascular grafts exhibit increases in hydrophilicity and improvement towards adhesion of fibrin glue.

Developing an economical and reliable test for measuring the resilient modulus and Poisson's ratio of subgrade.

DOT National Transportation Integrated Search

2010-11-01

The resilient modulus and Poissons ratio of base and sublayers in highway use are : important parameters in design and quality control process. The currently used techniques : include CBR (California Bearing Ratio) test, resilient modulus test,...

Effective Elastic and Neutron Capture Cross Section Calculations Corresponding to Simulated Fluid Properties from CO2 Push-Pull Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chugunov, Nikita; Altundas, Bilgin

The submission contains a .xls files consisting of 10 excel sheets, which contain combined list of pressure, saturation, salinity, temperature profiles from the simulation of CO2 push-pull using Brady reservoir model and the corresponding effective compressional and shear velocity, bulk density, and fluid and time-lapse neutron capture cross section profiles of rock at times 0 day (baseline) through 14 days. First 9 sheets (each named after the corresponding CO2 push-pull simulation time) contains simulated pressure, saturation, temperature, salinity profiles and the corresponding effective elastic and neutron capture cross section profiles of rock matrix at the time of CO2 injection. Eachmore » sheet contains two sets of effective compressional velocity profiles of the rock, one based on Gassmann and the other based on Patchy saturation model. Effective neutron capture cross section calculations are done using a proprietary neutron cross-section simulator (SNUPAR) whereas for the thermodynamic properties of CO2 and bulk density of rock matrix filled with fluid, a standalone fluid substitution tool by Schlumberger is used. Last sheet in the file contains the bulk modulus of solid rock, which is inverted from the rock properties (porosity, sound speed etc) based on Gassmann model. Bulk modulus of solid rock in turn is used in the fluid substitution.« less

High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Ganai, Zahid Saleem; Gupta, Dinesh C.; Parrey, Khursheed Ahmad

2018-01-01

First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.

Enthalpy-based equation of state for highly porous materials employing modified soft sphere fluid model

NASA Astrophysics Data System (ADS)

Nayak, Bishnupriya; Menon, S. V. G.

2018-01-01

Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.

Development of an ultrasound microscope combined with optical microscope for multiparametric characterization of a single cell.

PubMed

Arakawa, Mototaka; Shikama, Joe; Yoshida, Koki; Nagaoka, Ryo; Kobayashi, Kazuto; Saijo, Yoshifumi

2015-09-01

Biomechanics of the cell has been gathering much attention because it affects the pathological status in atherosclerosis and cancer. In the present study, an ultrasound microscope system combined with optical microscope for characterization of a single cell with multiple ultrasound parameters was developed. The central frequency of the transducer was 375 MHz and the scan area was 80 × 80 μm with up to 200 × 200 sampling points. An inverted optical microscope was incorporated in the design of the system, allowing for simultaneous optical observations of cultured cells. Two-dimensional mapping of multiple ultrasound parameters, such as sound speed, attenuation, and acoustic impedance, as well as the thickness, density, and bulk modulus of specimen/cell under investigation, etc., was realized by the system. Sound speed and thickness of a 3T3-L1 fibroblast cell were successfully obtained by the system. The ultrasound microscope system combined with optical microscope further enhances our understanding of cellular biomechanics.

The determination of the acoustic parameters of volcanic rocks from compressional velocity measurements

USGS Publications Warehouse

Carroll, R.D.

1969-01-01

A statistical analysis was made of the relationship of various acoustic parameters of volcanic rocks to compressional wave velocities for data obtained in a volcanic region in Nevada. Some additional samples, chiefly granitic rocks, were also included in the study to extend the range of parameters and the variety of siliceous rock types sampled. Laboratory acoustic measurements obtained on 62 dry core samples were grouped with similar measurements obtained from geophysical logging devices at several depth intervals in a hole from which 15 of the core samples had been obtained. The effects of lithostatic and hydrostatic load on changing the rock acoustic parameters measured in the hole were noticeable when compared with the laboratory measurements on the same core. The results of the analyses determined by grouping all of the data, however, indicate that dynamic Young's, shear and bulk modulus, shear velocity, shear and compressional characteristic impedance, as well as amplitude and energy reflection coefficients may be reliably estimated on the basis of the compressional wave velocities of the rocks investigated. Less precise estimates can be made of density based on the rock compressional velocity. The possible extension of these relationships to include many siliceous rocks is suggested. ?? 1969.

The geochemical and petrological characteristics of prenatal caldera volcano: a case of the newly formed small dacitic caldera, Hijiori, Northeast Japan

NASA Astrophysics Data System (ADS)

Miyagi, Isoji; Kita, Noriko; Morishita, Yuichi

2017-09-01

Evaluating the magma depth and its physical properties is critical to conduct a better geophysical assessment of magma chambers of caldera volcanoes that may potentially cause future volcanic hazards. To understand pre-eruptive conditions of a magma chamber before its first appearance at the surface, this paper describes the case of Hijiori caldera volcano in northeastern Japan, which emerged approximately 12,000 years ago at a place where no volcano ever existed. We estimated the depth, density, bulk modulus, vesicularity, crystal content, and bulk H_2O content of the magma chamber using petrographic interpretations, bulk and microchemical compositions, and thermodynamic calculations. The chemical mass balance calculations and thermodynamic modeling of the erupted magmas indicate that the upper portion of the Hijiori magmatic plumbing system was located at depths between 2 and 4 km, and had the following characteristics: (1) pre-eruptive temperature: about 780 °C; (2) bulk magma composition: 66 ± 1.5 wt% SiO2; (3) bulk magmatic H_2O: approximately 2.5 wt%, and variable characteristics that depend on depth; (4) crystal content: ≤57 vol%; (5) bulk modulus of magma: 0.1-0.8 GPa; (6) magma density: 1.8-2.3 g/cm3; and (7) amount of excess magmatic H_2O: 11-32 vol% or 48-81 mol%. The range of melt water contents found in quartz-hosted melt inclusions (2-9 wt%) suggests the range of depth phenocrysts growth to be wide (2˜13 km). Our data suggest the presence of a vertically elongated magma chamber whose top is nearly solidified but highly vesiculated; this chamber has probably grown and re-mobilized by repeated injections of a small amount of hot dacitic magma originated from the depth.

Modeling and Experimental Evaluation of Bending Behavior of Soft Pneumatic Actuators Made of Discrete Actuation Chambers.

PubMed

Alici, Gursel; Canty, Taylor; Mutlu, Rahim; Hu, Weiping; Sencadas, Vitor

2018-02-01

In this article, we have established an analytical model to estimate the quasi-static bending displacement (i.e., angle) of the pneumatic actuators made of two different elastomeric silicones (Elastosil M4601 with a bulk modulus of elasticity of 262 kPa and Translucent Soft silicone with a bulk modulus of elasticity of 48 kPa-both experimentally determined) and of discrete chambers, partially separated from each other with a gap in between the chambers to increase the magnitude of their bending angle. The numerical bending angle results from the proposed gray-box model, and the corresponding experimental results match well that the model is accurate enough to predict the bending behavior of this class of pneumatic soft actuators. Further, by using the experimental bending angle results and blocking force results, the effective modulus of elasticity of the actuators is estimated from a blocking force model. The numerical and experimental results presented show that the bending angle and blocking force models are valid for this class of pneumatic actuators. Another contribution of this study is to incorporate a bistable flexible thin metal typified by a tape measure into the topology of the actuators to prevent the deflection of the actuators under their own weight when operating in the vertical plane.

Casimir effect in rugby-ball type flux compactifications

NASA Astrophysics Data System (ADS)

Elizalde, Emilio; Minamitsuji, Masato; Naylor, Wade

2007-03-01

As a continuation of the work by Minamitsuji, Naylor, and Sasaki [J. High Energy Phys.JHEPFG1029-8479 12 (2006) 07910.1088/1126-6708/2006/12/079], we discuss the Casimir effect for a massless bulk scalar field in a 4D toy model of a 6D warped flux compactification model, to stabilize the volume modulus. The one-loop effective potential for the volume modulus has a form similar to the Coleman-Weinberg potential. The stability of the volume modulus against quantum corrections is related to an appropriate heat kernel coefficient. However, to make any physical predictions after volume stabilization, knowledge of the derivative of the zeta function, ζ'(0) (in a conformally related spacetime) is also required. By adding up the exact mass spectrum using zeta-function regularization, we present a revised analysis of the effective potential. Finally, we discuss some physical implications, especially concerning the degree of the hierarchy between the fundamental energy scales on the branes. For a larger degree of warping our new results are very similar to the ones given by Minamitsuji, Naylor, and Sasaki [J. High Energy Phys.JHEPFG1029-8479 12 (2006) 07910.1088/1126-6708/2006/12/079] and imply a larger hierarchy. In the nonwarped (rugby ball) limit the ratio tends to converge to the same value, independently of the bulk dilaton coupling.

Characterization of time-dependent changes in strength and stiffness of Florida base materials : final report, October 2008.

DOT National Transportation Integrated Search

2008-10-01

Resilient modulus and Youngs modulus are parameters increasingly used to fundamentally characterize the behavior : of pavement materials both in the laboratory and in the field. This study documents the small-strain Youngs modulus : and larger-...

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

Equilibrium structures of carbon diamond-like clusters and their elastic properties

NASA Astrophysics Data System (ADS)

Lisovenko, D. S.; Baimova, Yu. A.; Rysaeva, L. Kh.; Gorodtsov, V. A.; Dmitriev, S. V.

2017-04-01

Three-dimensional carbon diamond-like phases consisting of sp 3-hybridized atoms, obtained by linking of carcasses of fullerene-like molecules, are studied by methods of molecular dynamics modeling. For eight cubic and one hexagonal diamond-like phases on the basis of four types of fullerene-like molecules, equilibrium configurations are found and the elastic constants are calculated. The results obtained by the method of molecular dynamics are used for analytical calculations of the elastic characteristics of the diamond- like phases with the cubic and hexagonal anisotropy. It is found that, for a certain choice of the dilatation axis, three of these phases have negative Poisson's ratio, i.e., are partial auxetics. The variability of the engineering elasticity coefficients (Young's modulus, Poisson's ratio, shear modulus, and bulk modulus) is analyzed.

Structural and thermomechanical properties of the zinc-blende AlX (X = P, As, Sb) compounds

NASA Astrophysics Data System (ADS)

Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Nguyen, Viet Tuyen; Hieu, Ho Khac

2017-08-01

The structural and thermomechanical properties of zinc-blende aluminum class of III-V compounds have been studied based on the statistical moment method (SMM) in quantum statistical mechanics. Within the SMM scheme, we derived the analytical expressions of the nearest-neighbor distance, thermal expansion coefficient, atomic mean-square displacement and elastic moduli (Young’s modulus, bulk modulus and shear modulus). Numerical calculations have been performed for zinc-blende AlX (X = As, P, Sb) at ambient conditions up to the temperature of 1000 K. Our results are in good and reasonable agreements with earlier measurements and can provide useful references for future experimental and theoretical works. This research presents a systematic approach to investigate the thermodynamic and mechanical properties of materials.

Effect of pore geometry on the compressibility of a confined simple fluid

NASA Astrophysics Data System (ADS)

Dobrzanski, Christopher D.; Maximov, Max A.; Gor, Gennady Y.

2018-02-01

Fluids confined in nanopores exhibit properties different from the properties of the same fluids in bulk; among these properties is the isothermal compressibility or elastic modulus. The modulus of a fluid in nanopores can be extracted from ultrasonic experiments or calculated from molecular simulations. Using Monte Carlo simulations in the grand canonical ensemble, we calculated the modulus for liquid argon at its normal boiling point (87.3 K) adsorbed in model silica pores of two different morphologies and various sizes. For spherical pores, for all the pore sizes (diameters) exceeding 2 nm, we obtained a logarithmic dependence of fluid modulus on the vapor pressure. Calculation of the modulus at saturation showed that the modulus of the fluid in spherical pores is a linear function of the reciprocal pore size. The calculation of the modulus of the fluid in cylindrical pores appeared too scattered to make quantitative conclusions. We performed additional simulations at higher temperature (119.6 K), at which Monte Carlo insertions and removals become more efficient. The results of the simulations at higher temperature confirmed both regularities for cylindrical pores and showed quantitative difference between the fluid moduli in pores of different geometries. Both of the observed regularities for the modulus stem from the Tait-Murnaghan equation applied to the confined fluid. Our results, along with the development of the effective medium theories for nanoporous media, set the groundwork for analysis of the experimentally measured elastic properties of fluid-saturated nanoporous materials.

Grey hair: clinical investigation into changes in hair fibres with loss of pigmentation in a photoprotected population.

PubMed

Kaplan, P D; Polefka, T; Grove, G; Daly, S; Jumbelic, L; Harper, D; Nori, M; Evans, T; Ramaprasad, R; Bianchini, R

2011-04-01

Loss of pigmentation in hair fibres is one of the most obvious phenotypic changes with ageing and has been a topic of increasing interest in the study of follicle biology. The onset of greying brings cosmetic complaints that grey fibres are wild or difficult to manage. Of course, these perceptions may be the consequence of visual obviousness rather than underlying physical or chemical differences. Although several studies have compared pigmented and unpigmented fibres, few have tried to control genetic and ethnic difference as well as extrinsic factors such as photoexposure and chemical treatment. We have recruited subjects with salt-and-pepper hair from a population of Old Order Mennonites who, for cultural reasons, are not only prohibited from chemically treating their hair but also limit their exposure to sunlight. Hair samples were examined for elemental composition, surface energy, Young's modulus, break stress, bending modulus, shear modulus and water sorption/desorption isotherm. The parameters were evaluated statistically for global differences, individual differences and typical individual differences. Consistent with previous published literature, few global differences were found between pigmented and unpigmented hair across the population. We do find that many individual subjects had differences between pigmented and unpigmented fibres. These differences tend to be more pronounced in bulk than in surface properties. The small differences in mechanical properties and moisture uptake and loss lend support to the perception by consumers that grey hair is wilder, drier and less manageable. © 2011 TRI/Princeton. Journal compilation. © 2010 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Analysis of mesoscopic attenuation in gas-hydrate bearing sediments

NASA Astrophysics Data System (ADS)

Rubino, J. G.; Ravazzoli, C. L.; Santos, J. E.

2007-05-01

Several authors have shown that seismic wave attenuation combined with seismic velocities constitute a useful geophysical tool to infer the presence and amounts of gas hydrates lying in the pore space of the sediments. However, it is still not fully understood the loss mechanism associated to the presence of the hydrates, and most of the works dealing with this problem focuse on macroscopic fluid flow, friction between hydrates and sediment matrix and squirt flow. It is well known that an important cause of the attenuation levels observed in seismic data from some sedimentary regions is the mesoscopic loss mechanism, caused by heterogeneities in the rock and fluid properties greater than the pore size but much smaller than the wavelengths. In order to analyze this effect in heterogeneous gas-hydrate bearing sediments, we developed a finite-element procedure to obtain the effective complex modulus of an heterogeneous porous material containing gas hydrates in its pore space using compressibility tests at different oscillatory frequencies in the seismic range. The complex modulus were obtained by solving Biot's equations of motion in the space-frequency domain with appropriate boundary conditions representing a gedanken laboratory experiment measuring the complex volume change of a representative sample of heterogeneous bulk material. This complex modulus in turn allowed us to obtain the corresponding effective phase velocity and quality factor for each frequency and spatial gas hydrate distribution. Physical parameters taken from the Mallik 5L-38 Gas Hydrate Research well (Mackenzie Delta, Canada) were used to analyze the mesoscopic effects in realistic hydrated sediments.

Insufficiency of the Young’s modulus for illustrating the mechanical behavior of GaN nanowires

NASA Astrophysics Data System (ADS)

Zamani Kouhpanji, Mohammad Reza; Behzadirad, Mahmoud; Feezell, Daniel; Busani, Tito

2018-05-01

We use a non-classical modified couple stress theory including the acceleration gradients (MCST-AG), to precisely demonstrate the size dependency of the mechanical properties of gallium nitride (GaN) nanowires (NWs). The fundamental elastic constants, Young’s modulus and length scales of the GaN NWs were estimated both experimentally, using a novel experimental technique applied to atomic force microscopy, and theoretically, using atomic simulations. The Young’s modulus, static and the dynamic length scales, calculated with the MCST-AG, were found to be 323 GPa, 13 and 14.5 nm, respectively, for GaN NWs from a few nanometers radii to bulk radii. Analyzing the experimental data using the classical continuum theory shows an improvement in the experimental results by introducing smaller error. Using the length scales determined in MCST-AG, we explain the inconsistency of the Young’s moduli reported in recent literature, and we prove the insufficiency of the Young’s modulus for predicting the mechanical behavior of GaN NWs.

Determination of elastic modulus and residual stress of plasma-sprayed tungsten coating on steel substrate

NASA Astrophysics Data System (ADS)

You, J. H.; Höschen, T.; Lindig, S.

2006-01-01

Plasma-sprayed tungsten, which is a candidate material for the first wall armour, shows a porous, heterogeneous microstructure. Due to its characteristic morphology, the properties are significantly different from those of its dense bulk material. Measurements of the elastic modulus of this coating have not been reported in the literature. In this work Young's modulus of highly porous plasma-sprayed tungsten coatings deposited on steel (F82H) substrates was measured. For the fabrication of the coating system the vacuum plasma-spray process was applied. Measurements were performed by means of three-point and four-point bending tests. The obtained modulus values ranged from 53 to 57 GPa. These values could be confirmed by the test result of a detached coating strip, which was 54 GPa. The applied methods produced consistent results regardless of testing configurations and specimen sizes. The errors were less than 1%. Residual stress of the coating was also estimated.

Classical continuum theory limits to determine the size-dependency of mechanical properties of GaN NWs

NASA Astrophysics Data System (ADS)

Zamani Kouhpanji, Mohammad Reza; Behzadirad, Mahmoud; Busani, Tito

2017-12-01

We used the stable strain gradient theory including acceleration gradients to investigate the classical and nonclassical mechanical properties of gallium nitride (GaN) nanowires (NWs). We predicted the static length scales, Young's modulus, and shear modulus of the GaN NWs from the experimental data. Combining these results with atomic simulations, we also found the dynamic length scale of the GaN NWs. Young's modulus, shear modulus, static, and dynamic length scales were found to be 318 GPa, 131 GPa, 8 nm, and 8.9 nm, respectively, usable for demonstrating the static and dynamic behaviors of GaN NWs having diameters from a few nm to bulk dimensions. Furthermore, the experimental data were analyzed with classical continuum theory (CCT) and compared with the available literature to illustrate the size-dependency of the mechanical properties of GaN NWs. This practice resolves the previous published discrepancies that happened due to the limitations of CCT used for determining the mechanical properties of GaN NWs and their size-dependency.

Design and Control of a Micro/Nano Load Stage for In-Situ AFM Observation and Nanoscale Structural and Mechanical Characterization of MWCNT-Epoxy Composites

NASA Astrophysics Data System (ADS)

Leininger, Wyatt Christopher

Nanomaterial composites hold improvement potential for many materials. Improvements arise through known material behaviors and unique nanoscale effects to improve performance in areas including elastic modulus and damping as well as various processes, and products. Review of research spurred development of a load-stage. The load stage could be used independently, or in conjunction with an AFM to investigate bulk and nanoscale material mechanics. The effect of MWCNT content on structural damping, elastic modulus, toughness, loss modulus, and glass transition temperature was investigated using the load stage, AMF, and DMA. Initial investigation showed elastic modulus increased 23% with 1wt.% MWCNT versus pure epoxy and in-situ imaging observed micro/nanoscale deformation. Dynamic capabilities of the load stage were investigated as a method to achieve higher stress than available through DMA. The system showed energy dissipation across all reinforce levels, with 480% peak for the 1wt.% MWCNT material vs. the neat epoxy at 1Hz.

Insufficiency of the Young's modulus for illustrating the mechanical behavior of GaN nanowires.

PubMed

Kouhpanji, Mohammad Reza Zamani; Behzadirad, Mahmoud; Feezell, Daniel; Busani, Tito

2018-05-18

We use a non-classical modified couple stress theory including the acceleration gradients (MCST-AG), to precisely demonstrate the size dependency of the mechanical properties of gallium nitride (GaN) nanowires (NWs). The fundamental elastic constants, Young's modulus and length scales of the GaN NWs were estimated both experimentally, using a novel experimental technique applied to atomic force microscopy, and theoretically, using atomic simulations. The Young's modulus, static and the dynamic length scales, calculated with the MCST-AG, were found to be 323 GPa, 13 and 14.5 nm, respectively, for GaN NWs from a few nanometers radii to bulk radii. Analyzing the experimental data using the classical continuum theory shows an improvement in the experimental results by introducing smaller error. Using the length scales determined in MCST-AG, we explain the inconsistency of the Young's moduli reported in recent literature, and we prove the insufficiency of the Young's modulus for predicting the mechanical behavior of GaN NWs.

THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

NASA Astrophysics Data System (ADS)

Cao, Yong; Zhu, Jingchuan; Liu, Yong; Long, Zhishen

2013-07-01

Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

Pseudopotential theoretical study of the alkali metals under arbitrary pressure: Density, bulk modulus, and shear moduli

NASA Astrophysics Data System (ADS)

Rasky, Daniel J.; Milstein, Frederick

1986-02-01

Milstein and Hill previously derived formulas for computing the bulk and shear moduli, κ, μ, and μ', at arbitrary pressures, for cubic crystals in which interatomic interaction energies are modeled by pairwise functions, and they carried out the moduli computations using the complete family of Morse functions. The present study extends their work to a pseudopotential description of atomic binding. Specifically: (1) General formulas are derived for determining these moduli under hydrostatic loading within the framework of a pseudopotential model. (2) A two-parameter pseudopotential model is used to describe atomic binding of the alkali metals, and the two parameters are determined from experimental data (the model employs the Heine-Abarenkov potential with the Taylor dielectric function). (3) For each alkali metal (Li, Na, K, Rb, and Cs), the model is used to compute the pressure-versus-volume behavior and, at zero pressure, the binding energy, the density, and the elastic moduli and their pressure derivatives; the theoretical behavior is found to be in excellent agreement with experiment. (4) Calculations are made of κ, μ, and μ' of the bcc alkali metals over wide ranges of hydrostatic compression and expansion. (5) The pseudopotential results are compared with those of arbitrary-central-force models (wherein κ-(2/3)μ=μ'+2P) and with the specific Morse-function results. The pressures, bulk moduli, and zero-pressure shear moduli (as determined for the Morse and pseudopotential models) are in excellent agreement, but important differences appear in the shear moduli under high compressions. The computations in the present paper are for the bcc metals; a subsequent paper will extend this work to include both the bcc and fcc structures, at compressions and expansions where elastic stability or lattice cohesion is, in practice, lost.

Physical and mechanical characterisation of 3D-printed porous titanium for biomedical applications.

PubMed

El-Hajje, Aouni; Kolos, Elizabeth C; Wang, Jun Kit; Maleksaeedi, Saeed; He, Zeming; Wiria, Florencia Edith; Choong, Cleo; Ruys, Andrew J

2014-11-01

The elastic modulus of metallic orthopaedic implants is typically 6-12 times greater than cortical bone, causing stress shielding: over time, bone atrophies through decreased mechanical strain, which can lead to fracture at the implantation site. Introducing pores into an implant will lower the modulus significantly. Three dimensional printing (3DP) is capable of producing parts with dual porosity features: micropores by process (residual pores from binder burnout) and macropores by design via a computer aided design model. Titanium was chosen due to its excellent biocompatibility, superior corrosion resistance, durability, osteointegration capability, relatively low elastic modulus, and high strength to weight ratio. The mechanical and physical properties of 3DP titanium were studied and compared to the properties of bone. The mechanical and physical properties were tailored by varying the binder (polyvinyl alcohol) content and the sintering temperature of the titanium samples. The fabricated titanium samples had a porosity of 32.2-53.4% and a compressive modulus of 0.86-2.48 GPa, within the range of cancellous bone modulus. Other physical and mechanical properties were investigated including fracture strength, density, fracture toughness, hardness and surface roughness. The correlation between the porous 3DP titanium-bulk modulus ratio and porosity was also quantified.

Comparative in situ X-ray Diffraction Study of San Carlos Olivine: Influence of Water on the 410 km Seismic Velocity Jump in Earth’s Mantle

DOE Office of Scientific and Technical Information (OSTI.GOV)

J Chen; H Liu; J Girard

2011-12-31

A comparative study of the equation of states of hydrous (0.4 wt% H{sub 2}O) and anhydrous San Carlos olivine (<30 ppm H2O) was conducted using synchrotron X-rays up to 11 GPa in a diamond anvil cell (DAC) at ambient temperature. Both samples were loaded in the same high-pressure chamber of the DAC to eliminate the possible pressure difference in different experiments. The obtained compression data were fitted to the third-order Birch-Murnaghan equation of state, yielding a bulk modulus K{sub 0} = 123(3) GPa for hydrous olivine and K{sub 0} = 130(4) GPa for anhydrous olivine as K{sub 0}' is fixedmore » at 4.6. Therefore, 0.4 wt% H{sub 2}2O in olivine results in a 5% reduction in bulk modulus. Previous studies reported bulk modulus reduction by water in olivine's high-pressure polymorph (wadsleyite), to which the transformation from olivine gives rise to the seismic discontinuity at 410 km depth. The new data results in a reduction in the magnitude of the discontinuity by 50% in v{sub P} and 30% in v{sub S} (for 1:5 water partitioning between olivine and wadsleyite) with respect to anhydrous mantle. Previous knowledge of the influence of water on this phase transition has been in opposition to a large amount of water [e.g., 200 ppm by Wood (1995)] existing at 410 km depth. Calculation of the seismic velocities based on newly available elasticity data of the hydrous phases indicates that the presence of water is favorable for the mineral composition model (pyrolite) and seismic observations in terms of the magnitude of the 410 km discontinuity.« less

Liquid Between Macromolecules in Protein Crystals: Static Versus Dynamics

NASA Technical Reports Server (NTRS)

Chernov, A. A.

2005-01-01

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.

Synthesis, Characterization, and Modeling of Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, S. J. V.; Herzog, M. N.; Odegard, G. M.; Gates, T. S.; Fay, C. C.

2004-01-01

Synthesis, mechanical testing, and modeling have been performed for carbon nanotube based materials. Tests using nanoindentation indicated a six-fold enhancement in the storage modulus when comparing the base material (no nanotubes) to the composite that contained 5.3 wt% of nanotubes. To understand how crosslinking the nanotubes may further alter the stiffness, a model of the system was constructed using nanotubes crosslinked with a variable stiffness tether (VST). The model predicted that for a composite with 5 wt% nanotubes at random orientations, crosslinked with the VST, the bulk Young's modulus was reduced by 30% compared to the noncrosslinked equivalent.

Impact of grain size and structural changes on magnetic, dielectric, electrical, impedance and modulus spectroscopic characteristics of CoFe2O4 nanoparticles synthesized by honey mediated sol-gel combustion method

NASA Astrophysics Data System (ADS)

Singh Yadav, Raghvendra; Kuřitka, Ivo; Vilcakova, Jarmila; Havlica, Jaromir; Masilko, Jiri; Kalina, Lukas; Tkacz, Jakub; Švec, Jiří; Enev, Vojtěch; Hajdúchová, Miroslava

2017-12-01

In this work CoFe2O4 spinel ferrite nanoparticles were synthesized by honey mediated sol-gel combustion method and further annealed at higher temperature 500 °C, 700 °C, 900 °C and 1100 °C. The synthesized spinel ferrite nanoparticles is investigated by x-ray diffraction, Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis/differential scanning calorimetry (TGA/DSC), field emission scanning electron microscopy, x-ray photoelectron spectroscopy and vibrating sample magnetometer. The x-ray diffraction study reveals face-centered cubic spinel cobalt ferrite crystal phase formation. The crystallite size and lattice parameter are increased with annealing temperature. Raman and Fourier transform infrared spectra also confirm spinel ferrite crystal structure of synthesized nanoparticles. The existence of cation at octahedral and tetrahedral site in cobalt ferrite nanoparticles is confirmed by x-ray photoelectron spectroscopy. Magnetic measurement shows increased saturation magnetization 74.4 emu g-1 at higher annealing temperature 1100 °C, high coercivity 1347.3 Oe at lower annealing temperature 500 °C, and high remanent magnetization 32.3 emu g-1 at 900 °C annealing temperature. The magnetic properties of synthesized ferrite nanoparticles can be tuned by adjusting sizes through annealing temperature. Furthermore, the dielectric constant and ac conductivity shows variation with frequency (1-107 Hz), grain size and cation redistribution. The modulus spectroscopy study reveals the role of bulk grain and grain boundary towards the resistance and capacitance. The cole-cole plots in modulus formalism also well support the electrical response of nanoparticles originated from both grain and grain boundaries. The dielectric, electrical, magnetic, impedance and modulus spectroscopic characteristics of synthesized CoFe2O4 spinel ferrite nanoparticles demonstrate the applicability of these nanoparticles for magnetic recording, memory devices and for microwave applications.

High-pressure synthesis and characterization of incompressible titanium pernitride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhadram, Venkata S.; Kim, Duck Young; Strobel, Timothy A.

A new transition-metal pernitride, TiN 2, was uncovered from the chemical reaction of TiN with N 2 at 73GPa in a laser-heated diamond anvil cell (DAC). The crystal structure of this compound exhibits tetragonal I 4/ mcm symmetry and consists of single-bonded nitrogen dimers (N–N dumbbells) embedded in the metal lattice as shown by our ab initio calculations and verified by in situ synchrotron x-ray diffraction measurements. The pressure-volume equation of state determined from the experimental data reveals that TiN 2 is incompressible with bulk modulus in the range of 360-385 GPa which is close to that of cubic boronmore » nitride (382 GPa). Here, the origin of high bulk modulus of TiN 2 (which is metallic) is rooted in the nearly filled anti-bonding states of the pernitride units. TiN 2 is fully recoverable to ambient conditions and represents the lowest-density transition metal pernitride synthesized to date.« less

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

High bulk modulus of ionic liquid and effects on performance of hydraulic system.

PubMed

Kambic, Milan; Kalb, Roland; Tasner, Tadej; Lovrec, Darko

2014-01-01

Over recent years ionic liquids have gained in importance, causing a growing number of scientists and engineers to investigate possible applications for these liquids because of their unique physical and chemical properties. Their outstanding advantages such as nonflammable liquid within a broad liquid range, high thermal, mechanical, and chemical stabilities, low solubility for gases, attractive tribological properties (lubrication), and very low compressibility, and so forth, make them more interesting for applications in mechanical engineering, offering great potential for new innovative processes, and also as a novel hydraulic fluid. This paper focuses on the outstanding compressibility properties of ionic liquid EMIM-EtSO4, a very important physical chemically property when IL is used as a hydraulic fluid. This very low compressibility (respectively, very high Bulk modulus), compared to the classical hydraulic mineral oils or the non-flammable HFDU type of hydraulic fluids, opens up new possibilities regarding its usage within hydraulic systems with increased dynamics, respectively, systems' dynamic responses.

Crystal structure of the Chevrel phase Sn Mo6 S8 at high pressure

NASA Astrophysics Data System (ADS)

Ehm, L.; Dera, P.; Knorr, K.; Winkler, B.; Krimmel, A.; Bouvier, P.

2005-07-01

The high-pressure behavior of the Chevrel phase SnMo6S8 was investigated by angular dispersive synchrotron powder diffraction. The experiments were accompanied by first principles calculations at the density functional theory level. The fit of a Birch-Murnaghan equation-of-state gave the volume at zero pressure V0=277(1)Å3 , the bulk modulus at zero pressure B0=84(3)GPa , and the pressure derivative of the bulk modulus B'=3.0(4) for the experimental data and V0=281.6(3)Å3 , B0=76(1)GPa , and B'=4.7(1) for the calculated data. The analysis of the bond distances and the bond population reveals the formation of new bonds and changes of the bond characteristics in the structure under pressure. The compression mechanism is analysed by means of the distortion of the Mo6S8 cluster and the rotation of the cluster with respect to the unit cell edges.

High-pressure synthesis and characterization of incompressible titanium pernitride

DOE PAGES

Bhadram, Venkata S.; Kim, Duck Young; Strobel, Timothy A.

2016-03-07

A new transition-metal pernitride, TiN 2, was uncovered from the chemical reaction of TiN with N 2 at 73GPa in a laser-heated diamond anvil cell (DAC). The crystal structure of this compound exhibits tetragonal I 4/ mcm symmetry and consists of single-bonded nitrogen dimers (N–N dumbbells) embedded in the metal lattice as shown by our ab initio calculations and verified by in situ synchrotron x-ray diffraction measurements. The pressure-volume equation of state determined from the experimental data reveals that TiN 2 is incompressible with bulk modulus in the range of 360-385 GPa which is close to that of cubic boronmore » nitride (382 GPa). Here, the origin of high bulk modulus of TiN 2 (which is metallic) is rooted in the nearly filled anti-bonding states of the pernitride units. TiN 2 is fully recoverable to ambient conditions and represents the lowest-density transition metal pernitride synthesized to date.« less

Exploration of phase transition in ThS under pressure: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.

Influence of CeO2 on structural properties of glasses by using ultrasonic technique: comparison between the local sand and SiO2.

PubMed

Laopaiboon, Raewat; Bootjomchai, Cherdsak

2013-04-01

Comparison between the local sand and SiO2 with different compositions of CeO2 on the structural properties of glasses was carried out by using ultrasonic technique. The ultrasonic velocities were measured by the pulse echo technique with a frequency of 4 MHz and at room temperature. From these obtained velocities and densities, various elastic moduli, micro-hardness and Poisson's ratio were calculated. The interesting point of the bulk modulus (SiO2 glass system) decreases at x = 1.25 mol.% initially before it turns to increase between x = 3.75 and x = 5.00 mol.%. While the bulk modulus of the local sand glass system is near constant. FTIR spectra were used to study the structural properties of the prepared glass system. The results supported our discussion of the formation of non-bridging oxygens (NBO) and bridging oxygens (BO). Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.

PubMed

Wu, Zhongqing; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

2011-05-28

Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus and equilibrium volume. The vdW correction improves the bulk modulus and volume, but worsens the thermal expansion coefficient and heat capacity. In contrast, LDA describes all thermodynamic properties with reasonable accuracy, and overall is a good exchange-correlation functional for β-HMX molecular crystal. The results also demonstrate significant contributions of phonons to the equation of state. The static calculation of equilibrium volume for β-HMX differs from the room-temperature value incorporating lattice vibrations by over 5%. Therefore, for molecular crystals, it is essential to include phonon contributions when calculated equation of state is compared with experimental data at ambient condition. © 2011 American Institute of Physics

The acoustic velocity, refractive index, and equation of state of liquid ammonia dihydrate under high pressure and high temperature.

PubMed

Ma, Chunli; Wu, Xiaoxin; Huang, Fengxian; Zhou, Qiang; Li, Fangfei; Cui, Qiliang

2012-09-14

High-pressure and high-temperature Brillouin scattering studies have been performed on liquid of composition corresponding to the ammonia dihydrate stoichiometry (NH(3)·2H(2)O) in a diamond anvil cell. Using the measured Brillouin frequency shifts from 180° back- and 60° platelet-scattering geometries, the acoustic velocity, refractive index, density, and adiabatic bulk modulus have been determined under pressure up to freezing point along the 296, 338, 376, and 407 K isotherms. Along these four isotherms, the acoustic velocities increase smoothly with increasing pressure but decrease with the increased temperature. However, the pressure dependence of the refractive indexes on the four isotherms exhibits a change in slope around 1.5 GPa. The bulk modulus increases linearly with pressure and its slope, dB/dP, decreases from 6.83 at 296 K to 4.41 at 407 K. These new datasets improve our understanding of the pressure- and temperature-induced molecular structure changes in the ammonia-water binary system.

Path-integral simulation of ice Ih: The effect of pressure

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2011-12-01

The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Positive (compression) and negative (tension) pressures have been considered, which allowed us to approach the limits for the mechanical stability of this solid water phase. We have studied the pressure dependence of the crystal volume, bulk modulus, interatomic distances, atomic delocalization, and kinetic energy. The spinodal point at both negative and positive pressures is derived from the vanishing of the bulk modulus. For P<0, the spinodal pressure changes from -1.38 to - 0.73 GPa in the range from 50 to 300 K. At positive pressure the spinodal is associated with ice amorphization, and at low temperatures it is found to be between 1.1 and 1.3 GPa. Quantum nuclear effects cause a reduction of the metastability region of ice Ih.

Physical properties of a new sonically placed composite resin restorative material.

PubMed

Ibarra, Emily T; Lien, Wen; Casey, Jeffery; Dixon, Sara A; Vandewalle, Kraig S

2015-01-01

A new nanohybrid composite activated by sonic energy has been recently introduced as a single-step, bulk-fill restorative material. The purpose of this study was to compare the physical properties of this new composite to various other composite restorative materials marketed for posterior or bulk-fill placement. The following physical properties were examined: depth of cure, volumetric shrinkage, flexural strength, flexural modulus, fracture toughness, and percent porosity. A mean and standard deviation were determined per group. One-way ANOVA and Tukey's post hoc tests were performed per property (α = 0.05). Percent porosity was evaluated with a Kruskal-Wallis/Mann-Whitney test (α = 0.005). Significant differences were found between groups (P < 0.001) per test type. Compared to the other composite restorative materials, the new nanohybrid composite showed low shrinkage and percent porosity, moderate fracture toughness and flexural modulus, and high flexural strength. However, it also demonstrated a relatively reduced depth of cure compared to the other composites.

Nanomechanical properties of dental resin-composites.

PubMed

El-Safty, S; Akhtar, R; Silikas, N; Watts, D C

2012-12-01

To determine by nanoindentation the hardness and elastic modulus of resin-composites, including a series with systematically varied filler loading, plus other representative materials that fall into the categories of flowable, bulk-fill and conventional nano-hybrid types. Ten dental resin-composites: three flowable, three bulk-fill and four conventional were investigated using nanoindentation. Disc specimens (15mm×2mm) were prepared from each material using a metallic mold. Specimens were irradiated in the mold at top and bottom surfaces in multiple overlapping points (40s each) with light curing unit at 650mW/cm(2). Specimens were then mounted in 3cm diameter phenolic ring forms and embedded in a self-curing polystyrene resin. After grinding and polishing, specimens were stored in distilled water at 37°C for 7 days. Specimens were investigated using an Agilent Technologies XP nanoindenter equipped with a Berkovich diamond tip (100nm radius). Each specimen was loaded at one loading rate and three different unloading rates (at room temperature) with thirty indentations, per unloading rate. The maximum load applied by the nanoindenter to examine the specimens was 10mN. Dependent on the type of the resin-composite material, the mean values ranged from 0.73GPa to 1.60GPa for nanohardness and from 14.44GPa to 24.07GPa for elastic modulus. There was a significant positive non-linear correlation between elastic modulus and nanohardness (r(2)=0.88). Nonlinear regression revealed a significant positive correlation (r(2)=0.62) between elastic moduli and filler loading and a non-significant correlation (r(2)=0.50) between nanohardness and filler loading of the studied materials. Varying the unloading rates showed no consistent effect on the elastic modulus and nanohardness of the studied materials. For a specific resin matrix, both elastic moduli and nanohardness correlated positively with filler loading. For the resin-composites investigated, the group-average elastic moduli and nanohardnesses for bulk-fill and flowable materials were lower than those for conventional nano-hybrid composites. Copyright © 2012 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

The kinetics of crystallization of molten binary and ternary oxide systems and their application to the origination of high modulus glass fibers

NASA Technical Reports Server (NTRS)

Bacon, J. F.

1971-01-01

Emphasis on the consideration of glass formation on a kinetic process made it possible to think of glass compositions different from those normally employed in the manufacture of glass fibers. Approximately 450 new glass compositions were prepared and three dozen of these compositions have values for Young's modulus measured on bulk specimens greater than nineteen million pounds per square inch. Of the new glasses about a hundred could be drawn into fibers by mechanical methods at high speeds. The fiber which has a Young's modulus measured on the fiber of 18.6 million pounds per square inch and has been prepared in quantity as a monofilament (to date more than 150 million lineal feet of 0.2 to 0.4 mil fiber have been produced). This fiber has also been successfully incorporated both in epoxy and polyimide matrices. The epoxy resin composite has shown a modulus forty percent better than that achievable using the most common grade of competitive glass fiber, and twenty percent better than that obtainable with the best available grade of competitive glass fiber. Other glass fibers of even higher modulus have been developed.

Modulus stabilization in a non-flat warped braneworld scenario

NASA Astrophysics Data System (ADS)

Banerjee, Indrani; SenGupta, Soumitra

2017-05-01

The stability of the modular field in a warped brane world scenario has been a subject of interest for a long time. Goldberger and Wise (GW) proposed a mechanism to achieve this by invoking a massive scalar field in the bulk space-time neglecting the back-reaction. In this work, we examine the possibility of stabilizing the modulus without bringing about any external scalar field. We show that instead of flat 3-branes as considered in Randall-Sundrum (RS) warped braneworld model, if one considers a more generalized version of warped geometry with de Sitter 3-brane, then the brane vacuum energy automatically leads to a modulus potential with a metastable minimum. Our result further reveals that in this scenario the gauge hierarchy problem can also be resolved for an appropriate choice of the brane's cosmological constant.

Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

2018-06-01

The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure.

PubMed

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Gupta, Dinesh C; Laref, Amel

2018-05-07

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO 3 . The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Grüneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO 3 at 0 K are 523 K and 1764.75 K, respectively.

The effect of Ca doping on specific heat of YCoO{sub 3} cobaltate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thakur, Rasna, E-mail: rasnathakur@yahoo.com; Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com; Gaur, N. K., E-mail: srl-nkgaur@yahoo.co.in

2016-05-06

We have investigated the thermodynamic properties of Y{sub 1-x}Ca{sub x}CoO{sub 3} (0.0≤x≤0.1) perovskites by means of a modified rigid ion model (MRIM). The variations of specific heat at wide temperatures 1 K ≤ T ≤ 1000 K are reported. Also, the effect of lattice distortions on the elastic and thermal properties of pure and Ca doped cobaltates has been studied by an atomistic approach. Besides, we have reported bulk modulus (B), cohesive energy (ϕ), molecular force constant (f), Reststrahlen frequency (υ), Debye temperature (θ{sub D}), Gruneisen parameter (γ) and specific heat (C). It is found that the present model has a promisemore » to predict the thermodynamic properties of other perovskites as well.« less

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

2012-12-01

The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

Leaf Pressure Volume Data in Caxiuana and Tapajos National Forest, Para, Brazil (2011)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Powell, Thomas; Moorcroft, Paul

Pressure volume curve measurements on leaves of canopy trees from the from the Caxiuana and Tapajos National Forests, Para, Brazil. Tapajos samples were harvested from the km 67 forested area, which is adjacent to the decommissioned throughfall exclusion drought experimental plot. Caxiuana samples were harvested from trees growing in the throughfall exclusion plots. Data were collected in 2011. Dataset includes: date of measurement, site ID, plot ID, tree ID (species, tree tag #), leaf area, fresh weight, relative weight, leaf water potential, and leaf water loss. P-V curve parameters (turgor loss point, osmotic potential, and bulk modulus of elasticity) canmore » be found in Powell et al. (2017) Differences in xylem cavitation resistance and leaf hydraulic traits explain differences in drought tolerance among mature Amazon rainforest trees. Global Change Biology.« less

Nanocellulose reinforcement of Transparent Composites

Treesearch

Joshua Steele; Hong Dong; James F. Snyder; Josh A. Orlicki; Richard S. Reiner; Alan W. Rudie

2012-01-01

In this work, we evaluate the impact of nanocellulose reinforcement on transparent composite properties. Due to the small diameter, high modulus, and high strength of cellulose nanocrystals, transparent composites that utilize these materials should show improvement in bulk mechanical performances without a corresponding reduction in optical properties. In this study...

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Noninvasive Assessment of Collagen Gel Microstructure and Mechanics Using Multiphoton Microscopy

PubMed Central

Raub, Christopher B.; Suresh, Vinod; Krasieva, Tatiana; Lyubovitsky, Julia; Mih, Justin D.; Putnam, Andrew J.; Tromberg, Bruce J.; George, Steven C.

2007-01-01

Multiphoton microscopy of collagen hydrogels produces second harmonic generation (SHG) and two-photon fluorescence (TPF) images, which can be used to noninvasively study gel microstructure at depth (∼1 mm). The microstructure is also a primary determinate of the mechanical properties of the gel; thus, we hypothesized that bulk optical properties (i.e., SHG and TPF) could be used to predict bulk mechanical properties of collagen hydrogels. We utilized polymerization temperature (4–37°C) and glutaraldehyde to manipulate collagen hydrogel fiber diameter, space-filling properties, and cross-link density. Multiphoton microscopy and scanning electron microscopy reveal that as polymerization temperature decreases (37–4°C) fiber diameter and pore size increase, whereas hydrogel storage modulus (G′, from 23 ± 3 Pa to 0.28 ± 0.16 Pa, respectively, mean ± SE) and mean SHG decrease (minimal change in TPF). In contrast, glutaraldehyde significantly increases the mean TPF signal (without impacting the SHG signal) and the storage modulus (16 ± 3.5 Pa before to 138 ± 40 Pa after cross-linking, mean ± SD). We conclude that SHG and TPF can characterize differential microscopic features of the collagen hydrogel that are strongly correlated with bulk mechanical properties. Thus, optical imaging may be a useful noninvasive tool to assess tissue mechanics. PMID:17172303

Elastic properties of crystalline and liquid gallium at high pressures

NASA Astrophysics Data System (ADS)

Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'Gorova, O. V.; Brazhkin, V. V.

2008-11-01

The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson’s ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson’s ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a “quasi-molecular” (partially covalent) metal state to a “normal” metal state. An increase in the Poisson’s ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G( p) with increasing pressure and an increase in the slope of the isobaric dependences G( T) with increasing temperature, are revealed in the vicinity of the melting curve. The bulk modulus of liquid gallium near the melting curve proves to be rather close to the corresponding values for the normal metal Ga II.

Effect of hypoeutectic boron additions on the grain size and mechanical properties of Ti-6Al-4V manufactured with powder bed electron beam additive manufacturing

DOE PAGES

Mahbooba, Zaynab; West, Harvey; Harrysson, Ola; ...

2016-12-02

In additive manufacturing, microstructural control is feasible via processing parameter alteration. However, the window for parameter variation for certain materials, such as Ti-6Al-4V, is limited, and alternative methods must be employed to customize microstructures. Grain refinement and homogenization in cast titanium alloys has been demonstrated through the addition of hypoeutectic concentrations of boron. This work explores the influence of 0.00 wt.%, 0.25 wt.%, 0.50 wt.%, and 1.0 wt.% boron additions on the microstructure and bulk mechanical properties of Ti-6Al-4V samples fabricated in an Arcam A2 electron beam melting (EBM) system with commercial processing parameters for Ti-6Al-4V. Analyses of EBM fabricatedmore » Ti-6Al-4V + B indicate that the addition of 0.25–1.0 wt.% boron progressively refines the grain structure, and it improves hardness and elastic modulus. Furthermore, despite a reduction in size, the β grain structure remained columnar as a result of directional heat transfer during EBM fabrication.« less

Effect of hypoeutectic boron additions on the grain size and mechanical properties of Ti-6Al-4V manufactured with powder bed electron beam additive manufacturing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahbooba, Zaynab; West, Harvey; Harrysson, Ola

In additive manufacturing, microstructural control is feasible via processing parameter alteration. However, the window for parameter variation for certain materials, such as Ti-6Al-4V, is limited, and alternative methods must be employed to customize microstructures. Grain refinement and homogenization in cast titanium alloys has been demonstrated through the addition of hypoeutectic concentrations of boron. This work explores the influence of 0.00 wt.%, 0.25 wt.%, 0.50 wt.%, and 1.0 wt.% boron additions on the microstructure and bulk mechanical properties of Ti-6Al-4V samples fabricated in an Arcam A2 electron beam melting (EBM) system with commercial processing parameters for Ti-6Al-4V. Analyses of EBM fabricatedmore » Ti-6Al-4V + B indicate that the addition of 0.25–1.0 wt.% boron progressively refines the grain structure, and it improves hardness and elastic modulus. Furthermore, despite a reduction in size, the β grain structure remained columnar as a result of directional heat transfer during EBM fabrication.« less

The effect of high energy concentration source irradiation on structure and properties of Fe-based bulk metallic glass

NASA Astrophysics Data System (ADS)

Pilarczyk, Wirginia

2016-06-01

Metallic glasses exhibit metastable structure and maintain this relatively stable amorphous state within certain temperature range. High intensity laser beam was used for the surface irradiation of Fe-Co-B-Si-Nb bulk metallic glasses. The variable parameter was laser beam pulse energy. For the analysis of structure and properties of bulk metallic glasses and their surface after laser remelting the X-ray analysis, microscopic observation and test of mechanical properties were carried out. Examination of the nanostructure of amorphous materials obtained by high pressure copper mold casting method and the irradiated with the use of TITAN 80-300 HRTEM was carried out. Nanohardness and reduced Young's modulus of particular amorphous and amorphous-crystalline material zone of the laser beam were examined with the use of Hysitron TI950 Triboindenter nanoindenter and with the use of Berkovich's indenter. The XRD and microscopic analysis showed that the test material is amorphous in its structure before irradiation. Microstructure observation with electron transmission microscopy gave information about alloy crystallization in the irradiated process. Identification of given crystal phases allows to determine the kind of crystal phases created in the first place and also further changes of phase composition of alloy. The main value of the nanohardness of the surface prepared by laser beam has the order of magnitude similar to bulk metallic glasses formed by casting process irrespective of the laser beam energy used. Research results analysis showed that the area between parent material and fusion zone is characterized by extraordinarily interesting structure which is and will be the subject of further analysis in the scope of bulk metallic glasses amorphous structure and high energy concentration source. The main goal of this work is the results' presentation of structure and chosen properties of the selected bulk metallic glasses after casting process and after irradiation process employing the high energy concentration sources.

A simple expression for the cold compression curve.

NASA Astrophysics Data System (ADS)

Čelebonović, V.

1996-10-01

The aim of this contribution is to present expressions for the bulk modulus of a material and its pressure derivative obtained by using the semi-classical theory of dense matter proposed by P. Savić and R. Kašanin. Some possibilities for the application of these expressions are briefly discussed.

Random field assessment of nanoscopic inhomogeneity of bone

PubMed Central

Dong, X. Neil; Luo, Qing; Sparkman, Daniel M.; Millwater, Harry R.; Wang, Xiaodu

2010-01-01

Bone quality is significantly correlated with the inhomogeneous distribution of material and ultrastructural properties (e.g., modulus and mineralization) of the tissue. Current techniques for quantifying inhomogeneity consist of descriptive statistics such as mean, standard deviation and coefficient of variation. However, these parameters do not describe the spatial variations of bone properties. The objective of this study was to develop a novel statistical method to characterize and quantitatively describe the spatial variation of bone properties at ultrastructural levels. To do so, a random field defined by an exponential covariance function was used to present the spatial uncertainty of elastic modulus by delineating the correlation of the modulus at different locations in bone lamellae. The correlation length, a characteristic parameter of the covariance function, was employed to estimate the fluctuation of the elastic modulus in the random field. Using this approach, two distribution maps of the elastic modulus within bone lamellae were generated using simulation and compared with those obtained experimentally by a combination of atomic force microscopy and nanoindentation techniques. The simulation-generated maps of elastic modulus were in close agreement with the experimental ones, thus validating the random field approach in defining the inhomogeneity of elastic modulus in lamellae of bone. Indeed, generation of such random fields will facilitate multi-scale modeling of bone in more pragmatic details. PMID:20817128

A model for hydrostatic consolidation of Pierre shale

USGS Publications Warehouse

Savage, W.Z.; Braddock, W.A.

1991-01-01

This paper presents closed-form solutions for consolidation of transversely isotropic porous media under hydrostatic stress. The solutions are applied to model the time variation of pore pressure, volume strain and strains parallel and normal to bedding, and to obtain coefficients of consolidation and permeability, as well as other properties, and the bulk modulus resulting from hydrostatic consolidation of Pierre shale. It is found that the coefficients consolidation and permeability decrease and the bulk moduli increase with increasing confining pressure, reflecting the closure of voids in the rock. ?? 1991.

Physical properties of sidewall cores from Decatur, Illinois

USGS Publications Warehouse

Morrow, Carolyn A.; Kaven, Joern; Moore, Diane E.; Lockner, David A.

2017-10-18

To better assess the reservoir conditions influencing the induced seismicity hazard near a carbon dioxide sequestration demonstration site in Decatur, Ill., core samples from three deep drill holes were tested to determine a suite of physical properties including bulk density, porosity, permeability, Young’s modulus, Poisson’s ratio, and failure strength. Representative samples of the shale cap rock, the sandstone reservoir, and the Precambrian basement were selected for comparison. Physical properties were strongly dependent on lithology. Bulk density was inversely related to porosity, with the cap rock and basement samples being both least porous (

Mechanical characterization of metallic nanowires by using a customized atomic microscope

NASA Astrophysics Data System (ADS)

Celik, Emrah

A new experimental method to characterize the mechanical properties of metallic nanowires is introduced. An accurate and fast mechanical characterization of nanowires requires simultaneous imaging and testing of nanowires. However, there exists no practical experimental procedure in the literature that provides a quantitative mechanical analysis and imaging of the nanowire specimens during mechanical testing. In this study, a customized atomic force microscope (AFM) is placed inside a scanning electron microscope (SEM) in order to locate the position of the nanowires. The tip of the atomic force microscope cantilever is utilized to bend and break the nanowires. The nanowires are prepared by electroplating of nickel ions into the nanoscale pores of the alumina membranes. Force versus bending displacement responses of these nanowires are measured experimentally and then compared against those of the finite element analysis and peridynamic simulations to extract their mechanical properties through an inverse approach. The average elastic modulus of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, varies between 220 GPa and 225 GPa. The elastic modulus of bulk nickel published in the literature is comparable to that of nickel nanowires. This observation agrees well with the previous findings on nanowires stating that the elastic modulus of nanowires with diameters over 100nm is similar to that of bulk counterparts. The average yield stress of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, is found to be between 3.6 GPa to 4.1 GPa. The average value of yield stress of nickel nanowires with 250nm diameter is significantly higher than that of bulk nickel. Higher yield stress of nickel nanowires observed in this study can be explained by the lower defect density of nickel nanowires when compared to their bulk counterparts. Deviation in the extracted mechanical properties is investigated by analyzing the major sources of uncertainty in the experimental procedure. The effects of the nanowire orientation, the loading position and the nanowire diameter on the mechanical test results are quantified using ANSYS simulations. Among all of these three sources of uncertainty investigated, the nanowire diameter has been found to have the most significant effect on the extracted mechanical properties.

High-precision measurements of the compressibility of chalcogenide glasses at a hydrostatic pressure up to 9 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brazhkin, V. V., E-mail: brazhkin@hppi.troitsk.ru; Bychkov, E.; Tsiok, O. B.

2016-08-15

The volumes of glassy germanium chalcogenides GeSe{sub 2}, GeS{sub 2}, Ge{sub 17}Se{sub 83}, and Ge{sub 8}Se{sub 92} are precisely measured at a hydrostatic pressure up to 8.5 GPa. The stoichiometric GeSe{sub 2} and GeS{sub 2} glasses exhibit elastic behavior in the pressure range up to 3 GPa, and their bulk modulus decreases at pressures higher than 2–2.5 GPa. At higher pressures, inelastic relaxation processes begin and their intensity is proportional to the logarithm of time. The relaxation rate for the GeSe{sub 2} glasses has a pronounced maximum at 3.5–4.5 GPa, which indicates the existence of several parallel structural transformation mechanisms.more » The nonstoichiometric glasses exhibit a diffuse transformation and inelastic behavior at pressures above 1–2 GPa. The maximum relaxation rate in these glasses is significantly lower than that in the stoichiometric GeSe{sub 2} glasses. All glasses are characterized by the “loss of memory” of history: after relaxation at a fixed pressure, the further increase in the pressure returns the volume to the compression curve obtained without a stop for relaxation. After pressure release, the residual densification in the stoichiometric glasses is about 7% and that in the Ge{sub 17}Se{sub 83} glasses is 1.5%. The volume of the Ge{sub 8}Se{sub 92} glass returns to its initial value within the limits of experimental error. As the pressure decreases, the effective bulk moduli of the Ge{sub 17}Se{sub 83} and Ge{sub 8}Se{sub 92} glasses coincide with the moduli after isobaric relaxation at the stage of increasing pressure, and the bulk modulus of the stoichiometric GeSe{sub 2} glass upon decreasing pressure noticeably exceeds the bulk modulus after isobaric relaxation at the stage of increasing pressure. Along with the reported data, our results can be used to draw conclusions regarding the diffuse transformations in glassy germanium chalcogenides during compression.« less

Estimation of transversely isotropic material properties from magnetic resonance elastography using the optimised virtual fields method.

PubMed

Miller, Renee; Kolipaka, Arunark; Nash, Martyn P; Young, Alistair A

2018-03-12

Magnetic resonance elastography (MRE) has been used to estimate isotropic myocardial stiffness. However, anisotropic stiffness estimates may give insight into structural changes that occur in the myocardium as a result of pathologies such as diastolic heart failure. The virtual fields method (VFM) has been proposed for estimating material stiffness from image data. This study applied the optimised VFM to identify transversely isotropic material properties from both simulated harmonic displacements in a left ventricular (LV) model with a fibre field measured from histology as well as isotropic phantom MRE data. Two material model formulations were implemented, estimating either 3 or 5 material properties. The 3-parameter formulation writes the transversely isotropic constitutive relation in a way that dissociates the bulk modulus from other parameters. Accurate identification of transversely isotropic material properties in the LV model was shown to be dependent on the loading condition applied, amount of Gaussian noise in the signal, and frequency of excitation. Parameter sensitivity values showed that shear moduli are less sensitive to noise than the other parameters. This preliminary investigation showed the feasibility and limitations of using the VFM to identify transversely isotropic material properties from MRE images of a phantom as well as simulated harmonic displacements in an LV geometry. Copyright © 2018 John Wiley & Sons, Ltd.

A Study on the Influence of Process Parameters on the Viscoelastic Properties of ABS Components Manufactured by FDM Process

NASA Astrophysics Data System (ADS)

Dakshinamurthy, Devika; Gupta, Srinivasa

2018-04-01

Fused Deposition Modelling (FDM) is a fast growing Rapid Prototyping (RP) technology due to its ability to build parts having complex geometrical shape in reasonable time period. The quality of built parts depends on many process variables. In this study, the influence of three FDM process parameters namely, slice height, raster angle and raster width on viscoelastic properties of Acrylonitrile Butadiene Styrene (ABS) RP-specimen is studied. Statistically designed experiments have been conducted for finding the optimum process parameter setting for enhancing the storage modulus. Dynamic Mechanical Analysis has been used to understand the viscoelastic properties at various parameter settings. At the optimal parameter setting the storage modulus and loss modulus of the ABS-RP specimen was 1008 and 259.9 MPa respectively. The relative percentage contribution of slice height and raster width on the viscoelastic properties of the FDM-RP components was found to be 55 and 31 % respectively.

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

PubMed Central

Han, Chenxi; Chai, Changchun; Fan, Qingyang; Yang, Jionghao; Yang, Yintang

2018-01-01

The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail. PMID:29518943

Application of viscoelastic, viscoplastic, and rate-and-state friction constitutive laws to the deformation of unconsolidated sands

NASA Astrophysics Data System (ADS)

Hagin, Paul N.

Laboratory experiments on dry, unconsolidated sands from the Wilmington field, CA, reveal significant viscous creep strain under a variety of loading conditions. In hydrostatic compression tests between 10 and 50 MPa of pressure, the creep strain exceeds the magnitude of the instantaneous strain and follows a power law function of time. Interestingly, the viscous effects only appear when loading a sample beyond its preconsolidation pressure. Cyclic loading tests (at quasi-static frequencies of 10-6 to 10 -2 Hz) show that the bulk modulus increases by a factor of two with increasing frequency while attenuation remains constant. I attempt to fit these observations using three classes of models: linear viscoelastic, viscoplastic, and rate-and-state friction models. For the linear viscoelastic modeling, I investigated two types of models; spring-dashpot (exponential) and power law models. I find that a combined power law-Maxwell solid creep model adequately fits all of the data. Extrapolating the power law-Maxwell creep model out to 30 years (to simulate the lifetime of a reservoir) predicts that the static bulk modulus is 25% of the dynamic modulus, in good agreement with field observations. Laboratory studies also reveal that a large portion of the deformation is permanent, suggesting that an elastic-plastic model is appropriate. However, because the viscous component of deformation is significant, an elastic-viscoplastic model is necessary. An appropriate model for unconsolidated sands is developed by incorporating Perzyna (power law) viscoplasticity theory into the modified Cambridge clay cap model. Hydrostatic compression tests conducted as a function of volumetric strain rate produced values for the required model parameters. As a result, by using an end cap model combined with power law viscoplasticity theory, changes in porosity in both the elastic and viscoplastic regimes can be predicted as a function of both stress path and strain rate. To test whether rate-and-state friction laws can be used to model creep strain, I expand the rate-and-state formulation to include deformation under hydrostatic stress boundary conditions. Results show that the expanded rate-and-state formulation successfully describes the creep strain of unconsolidated sand. Finally, I show that the viscoplastic end cap and rate-and-state models are mathematically similar.

Characterization of Heat Treated Titanium-Based Implants by Nondestructive Eddy Current and Ultrasonic Tests

NASA Astrophysics Data System (ADS)

Mutlu, Ilven; Ekinci, Sinasi; Oktay, Enver

2014-06-01

This study presents nondestructive characterization of microstructure and mechanical properties of heat treated Ti, Ti-Cu, and Ti-6Al-4V titanium-based alloys and 17-4 PH stainless steel alloy for biomedical implant applications. Ti, Ti-Cu, and 17-4 PH stainless steel based implants were produced by powder metallurgy. Ti-6Al-4V alloy was investigated as bulk wrought specimens. Effects of sintering temperature, aging, and grain size on mechanical properties were investigated by nondestructive and destructive tests comparatively. Ultrasonic velocity in specimens was measured by using pulse-echo and transmission methods. Electrical conductivity of specimens was determined by eddy current tests. Determination of Young's modulus and strength is important in biomedical implants. Young's modulus of specimens was calculated by using ultrasonic velocities. Calculated Young's modulus values were compared and correlated with experimental values.

Fabrication and characterization of GaN nanowire doubly clamped resonators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maliakkal, Carina B., E-mail: carina@tifr.res.in; Mathew, John P.; Hatui, Nirupam

2015-09-21

Gallium nitride (GaN) nanowires (NWs) have been intensely researched as building blocks for nanoscale electronic and photonic device applications; however, the mechanical properties of GaN nanostructures have not been explored in detail. The rigidity, thermal stability, and piezoelectric properties of GaN make it an interesting candidate for nano-electromechanical systems. We have fabricated doubly clamped GaN NW electromechanical resonators on sapphire using electron beam lithography and estimated the Young's modulus of GaN from resonance frequency measurements. For wires of triangular cross section with side ∼90 nm, we obtained values for the Young's modulus to be about 218 and 691 GPa, which are ofmore » the same order of magnitude as the values reported for bulk GaN. We also discuss the role of residual strain in the nanowire on the resonant frequency and the orientation dependence of the Young's modulus in wurtzite crystals.« less

Design and experimental verification of a water-like pentamode material

NASA Astrophysics Data System (ADS)

Zhao, Aiguo; Zhao, Zhigao; Zhang, Xiangdong; Cai, Xuan; Wang, Lei; Wu, Tao; Chen, Hong

2017-01-01

Pentamode materials approximate tailorable artificial liquids. Recently, microscopic versions of these intricate structures have been fabricated, and the static mechanical experiments reveal that the ratio of bulk modulus to shear modulus as large as 1000 can be obtained. However, no direct acoustic experimental characterizations have been reported yet. In this paper, a water-like two-dimensional pentamode material sample is designed and fabricated with a single metallic material, which is a hollow metallic foam-like structure at centimeter scale. Acoustic simulation and experimental testing results indicate that the designed pentamode material mimics water in acoustic properties over a wide frequency range, i.e., it exhibits transparency when surrounded by water. This work contributes to the development of microstructural design of materials with specific modulus and density distribution, thus paving the way for the physical realization of special acoustic devices such as metamaterial lenses and vibration isolation.

First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

NASA Astrophysics Data System (ADS)

Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

2018-04-01

Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

Pressure derivatives of elastic moduli of fused quartz to 10 kb

USGS Publications Warehouse

Peselnick, L.; Meister, R.; Wilson, W.H.

1967-01-01

Measurements of the longitudinal and shear moduli were made on fused quartz to 10 kb at 24??5??C. The anomalous behavior of the bulk modulus K at low pressure, ???K ???P 0, at higher pressures. The pressure derivative of the rigidity modulus ???G ???P remains constant and negative for the pressure range covered. A 15-kb hydrostatic pressure vessel is described for use with ultrasonic pulse instrumentation for precise measurements of elastic moduli and density changes with pressure. The placing of the transducer outside the pressure medium, and the use of C-ring pressure seals result in ease of operation and simplicity of design. ?? 1967.

Single-crystal elastic properties of aluminum oxynitride (AlON) from brillouin scattering

DOE PAGES

Satapathy, Sikhanda; Ahart, Muhtar; Dandekar, Dattatraya; ...

2016-01-19

The Brillouin light-scattering technique was used to determine experimentally the three independent elastic constants of cubic aluminum oxynitride at the ambient condition. They are C 11=334.8(±1.8) GPa, C 12=164.4(± 1.2) GPa, and C 44=178.6(± 1.1) GPa. Its bulk modulus is 221.2 GPa. The magnitude of Zener anisotropic ratio is 2.1 similar to other spinels. Here, the anisotropic nature of the material is shown by a large variation in the Young’s modulus and Poisson’s ratio with crystallographic directions. The material was found to be auxetic in certain orientations.

Semiempirical models for description of shear modulus in wide ranges of temperatures and pressures of shock compression

NASA Astrophysics Data System (ADS)

El'Kin, V. M.; Mikhailov, V. N.; Mikhailova, T. Yu.

2011-12-01

In this paper, we discuss the potentials of the Steinberg-Cochran-Guinan (SCG) and Burakovsky-Preston (BP) models for the description of the shear-modulus behavior at temperatures and pressures that arise behind the shock-wave front. A modernized variant of the SCG model is suggested, which reduces to the introduction of a free parameter and the representation of the model in the volume-temperature coordinates (( V, T) model). A systematic comparison is performed of all three models of shear modulus with experimental data and data of ab initio calculations for metals such as Al, Be, Cu, K, Na, Mg, Mo, W, and Ta in a wide range of pressures. In addition, for Al, Cu, Mo, W, and Ta there is performed a comparison with the known temperature dependences of the shear modulus and with the results of measurements of the velocities of longitudinal sound behind the shock-wave front. It is shown that in the original form the SCG and BP models give overestimated values of the shear modulus as compared to the data of ab initio calculations and shock-wave experiments. The ( V, T) model, due to the use of a free parameter, makes it possible to optimally describe the totality of experimental and calculated data. The same result is achieved in the case of the BP model after a redefining of its initial parameters. The adequate description of the shear modulus in the range of high intermediate pressures characteristic of the solid-phase states behind the shock-wave front is accompanied in both cases by the violation of the correct asymptotic behavior of the shear modulus at ultrahigh compressions which is originally laid into the SCG and BP models.

Effects of Gel Thickness on Microscopic Indentation Measurements of Gel Modulus

PubMed Central

Long, Rong; Hall, Matthew S.; Wu, Mingming; Hui, Chung-Yuen

2011-01-01

In vitro, animal cells are mostly cultured on a gel substrate. It was recently shown that substrate stiffness affects cellular behaviors in a significant way, including adhesion, differentiation, and migration. Therefore, an accurate method is needed to characterize the modulus of the substrate. In situ microscopic measurements of the gel substrate modulus are based on Hertz contact mechanics, where Young's modulus is derived from the indentation force and displacement measurements. In Hertz theory, the substrate is modeled as a linear elastic half-space with an infinite depth, whereas in practice, the thickness of the substrate, h, can be comparable to the contact radius and other relevant dimensions such as the radius of the indenter or steel ball, R. As a result, measurements based on Hertz theory overestimate the Young's modulus. In this work, we discuss the limitations of Hertz theory and then modify it, taking into consideration the nonlinearity of the material and large deformation using a finite-element method. We present our results in a simple correction factor, ψ, the ratio of the corrected Young's modulus and the Hertz modulus in the parameter regime of δ/h ≤ min (0.6, R/h) and 0.3 ≤ R/h ≤ 12.7. The ψ factor depends on two dimensionless parameters, R/h and δ/h (where δ is the indentation depth), both of which are easily accessible to experiments. This correction factor agrees with experimental observations obtained with the use of polyacrylamide gel and a microsphere indentation method in the parameter range of 0.1 ≤ δ/h ≤ 0.4 and 0.3 ≤ R/h ≤ 6.2. The effect of adhesion on the use of Hertz theory for small indentation depth is also discussed. PMID:21806932

Optimal design of focused experiments and surveys

NASA Astrophysics Data System (ADS)

Curtis, Andrew

1999-10-01

Experiments and surveys are often performed to obtain data that constrain some previously underconstrained model. Often, constraints are most desired in a particular subspace of model space. Experiment design optimization requires that the quality of any particular design can be both quantified and then maximized. This study shows how the quality can be defined such that it depends on the amount of information that is focused in the particular subspace of interest. In addition, algorithms are presented which allow one particular focused quality measure (from the class of focused measures) to be evaluated efficiently. A subclass of focused quality measures is also related to the standard variance and resolution measures from linearized inverse theory. The theory presented here requires that the relationship between model parameters and data can be linearized around a reference model without significant loss of information. Physical and financial constraints define the space of possible experiment designs. Cross-well tomographic examples are presented, plus a strategy for survey design to maximize information about linear combinations of parameters such as bulk modulus, κ =λ+ 2μ/3.

A LDA + U study of the photoemission spectra of the double hexagonal close packed phases of Am and Cm

NASA Astrophysics Data System (ADS)

Islam, M. Fhokrul; Ray, Asok K.

2010-05-01

We have investigated the photoemission spectra and other electronic structure properties such as equilibrium volume and bulk modulus of double hexagonal close packed (dhcp) americium and the density of states (DOS) and magnetic properties of dhcp curium using the LDA+U method. Our calculations show that spin polarized americium is energetically favorable but spin degenerate configuration produces experimental quantities significantly better than those calculated using the spin polarized configuration. The density of states calculated using LDA+U with both non-magnetic and spin polarized configurations is compared and the non-magnetic DOS is shown to be in good agreement with experimental photoemission spectra when U=4.5 eV. In spin polarized case, the onsite interaction parameter, U, is observed to increase the splitting between occupied and unoccupied bands by enhancing the Stoner parameter. The DOS of both non-magnetic americium and anti-ferromagnetic curium are shown to be in good agreement with that calculated using dynamical mean field theory for these two heavy actinides. For curium exchange interaction appears to play a dominant role in magnetic stability.

Section modulus is the optimum geometric predictor for stress fractures and medial tibial stress syndrome in both male and female athletes.

PubMed

Franklyn, Melanie; Oakes, Barry; Field, Bruce; Wells, Peter; Morgan, David

2008-06-01

Various tibial dimensions and geometric parameters have been linked to stress fractures in athletes and military recruits, but many mechanical parameters have still not been investigated. Sedentary people, athletes with medial tibial stress syndrome, and athletes with stress fractures have smaller tibial geometric dimensions and parameters than do uninjured athletes. Cohort study; Level of evidence, 3. Using a total of 88 subjects, male and female patients with either a tibial stress fracture or medial tibial stress syndrome were compared with both uninjured aerobically active controls and uninjured sedentary controls. Tibial scout radiographs and cross-sectional computed tomography images of all subjects were scanned at the junction of the midthird and distal third of the tibia. Tibial dimensions were measured directly from the films; other parameters were calculated numerically. Uninjured exercising men have a greater tibial cortical cross-sectional area than do their sedentary and injured counterparts, resulting in a greater value of some other cross-sectional geometric parameters, particularly the section modulus. However, for women, the cross-sectional areas are either not different or only marginally different, and there are few tibial dimensions or geometric parameters that distinguish the uninjured exercisers from the sedentary and injured subjects. In women, the main difference between the groups was the distribution of cortical bone about the centroid as a result of the different values of section modulus. Last, medial tibial stress syndrome subjects had smaller tibial cross-sectional dimensions than did their uninjured exercising counterparts, suggesting that medial tibial stress syndrome is not just a soft-tissue injury but also a bony injury. The results show that in men, the cross-sectional area and the section modulus are the key parameters in the tibia to distinguish exercise and injury status, whereas for women, it is the section modulus only.

Measurement of Young's modulus and residual stress of thin SiC layers for MEMS high temperature applications

NASA Astrophysics Data System (ADS)

Pabst, Oliver; Schiffer, Michael; Obermeier, Ernst; Tekin, Tolga; Lang, Klaus Dieter; Ngo, Ha-Duong

2011-06-01

Silicon carbide (SiC) is a promising material for applications in harsh environments. Standard silicon (Si) microelectromechanical systems (MEMS) are limited in operating temperature to temperatures below 130 °C for electronic devices and below 600 °C for mechanical devices. Due to its large bandgap SiC enables MEMS with significantly higher operating temperatures. Furthermore, SiC exhibits high chemical stability and thermal conductivity. Young's modulus and residual stress are important mechanical properties for the design of sophisticated SiC-based MEMS devices. In particular, residual stresses are strongly dependent on the deposition conditions. Literature values for Young's modulus range from 100 to 400 GPa, and residual stresses range from 98 to 486 MPa. In this paper we present our work on investigating Young's modulus and residual stress of SiC films deposited on single crystal bulk silicon using bulge testing. This method is based on measurement of pressure-dependent membrane deflection. Polycrystalline as well as single crystal cubic silicon carbide samples are studied. For the samples tested, average Young's modulus and residual stress measured are 417 GPa and 89 MPa for polycrystalline samples. For single crystal samples, the according values are 388 GPa and 217 MPa. These results compare well with literature values.

Optical fiber pressure sensor based on fiber Bragg grating

NASA Astrophysics Data System (ADS)

Song, Dongcao

In oil field, it is important to measure the high pressure and temperature for down-hole oil exploration and well-logging, the available traditional electronic sensor is challenged due to the harsh, flammable environment. Recently, applications based on fiber Bragg grating (FBG) sensor in the oil industry have become a popular research because of its distinguishing advantages such as electrically passive operation, immunity to electromagnetic interference, high resolution, insensitivity to optical power fluctuation etc. This thesis is divided into two main sections. In the first section, the design of high pressure sensor based on FBG is described. Several sensing elements based on FBG for high pressure measurements have been proposed, for example bulk-modulus or free elastic modulus. But the structure of bulk-modulus and free elastic modulus is relatively complex and not easy to fabricate. In addition, the pressure sensitivity is not high and the repeatability of the structure has not been investigated. In this thesis, a novel host material of carbon fiber laminated composite (CFLC) for high pressure sensing is proposed. The mechanical characteristics including principal moduli in three directions and the shape repeatability are investigated. Because of it's Young's modulus in one direction and anisotropic characteristics, the pressure sensor made by CFLC has excellent sensitivity. This said structure can be used in very high pressure measurement due to carbon fiber composite's excellent shape repetition even under high pressure. The experimental results show high pressure sensitivity of 0.101nm/MPa and high pressure measurement up to 70MPa. A pressure sensor based on CFLC and FBG with temperature compensation has been designed. In the second section, the design of low pressure sensor based on FBG is demonstrated. Due to the trade off between measurement range and sensitivity, a sensor for lower pressure range needs more sensitivity. A novel material of carbon fiber ribbon-wound composite cylindrical shell is proposed. The mechanical characteristics are analyzed. Due to the smaller longitudinal Young's modulus of this novel material, the sensitivity is improved to 0.452nm/MPa and the measurement range can reach 8MPa. The experimental results indicated excellent repeatability of the material and a good linearity between Bragg wavelength shift and the applied pressure. The sensor has the potential to find many industrial low pressure applications.

Abnormal elastic modulus behavior in a crystalline-amorphous core-shell nanowire system.

PubMed

Lee, Jeong Hwan; Choi, Su Ji; Kwon, Ji Hwan; Van Lam, Do; Lee, Seung Mo; Kim, An Soon; Baik, Hion Suck; Ahn, Sang Jung; Hong, Seong Gu; Yun, Yong Ju; Kim, Young Heon

2018-06-13

We investigated the elastic modulus behavior of crystalline InAs/amorphous Al2O3 core-shell heterostructured nanowires with shell thicknesses varying between 10 and 90 nm by conducting in situ tensile tests inside a transmission electron microscope (TEM). Counterintuitively, the elastic modulus behaviors of InAs/Al2O3 core-shell nanowires differ greatly from those of bulk-scale composite materials, free from size effects. According to our results, the elastic modulus of InAs/Al2O3 core-shell nanowires increases, peaking at a shell thickness of 40 nm, and then decreases in the range of 50-90 nm. This abnormal behavior is attributed to the continuous decrease in the elastic modulus of the Al2O3 shell as the thickness increases, which is caused by changes in the atomic/electronic structure during the atomic layer deposition process and the relaxation of residual stress/strain in the shell transferred from the interfacial mismatch between the core and shell materials. A novel method for estimating the elastic modulus of the shell in a heterostructured core-shell system was suggested by considering these two effects, and the predictions from the suggested method coincided well with the experimental results. We also found that the former and latter effects account for 89% and 11% of the change in the elastic modulus of the shell. This study provides new insight by showing that the size dependency, which is caused by the inhomogeneity of the atomic/electronic structure and the residual stress/strain, must be considered to evaluate the mechanical properties of heterostructured nanowires.

Physical properties and depth of cure of a new short fiber reinforced composite.

PubMed

Garoushi, Sufyan; Säilynoja, Eija; Vallittu, Pekka K; Lassila, Lippo

2013-08-01

To determine the physical properties and curing depth of a new short fiber composite intended for posterior large restorations (everX Posterior) in comparison to different commercial posterior composites (Alert, TetricEvoCeram Bulk Fill, Voco X-tra base, SDR, Venus Bulk Fill, SonicFill, Filtek Bulk Fill, Filtek Superme, and Filtek Z250). In addition, length of fiber fillers of composite XENIUS base compared to the previously introduced composite Alert has been measured. The following properties were examined according to ISO standard 4049: flexural strength, flexural modulus, fracture toughness, polymerization shrinkage and depth of cure. The mean and standard deviation were determined and all results were statistically analyzed with analysis of variance ANOVA (a=0.05). XENIUS base composite exhibited the highest fracture toughness (4.6MPam(1/2)) and flexural strength (124.3MPa) values and the lower shrinkage strain (0.17%) among the materials tested. Alert composite revealed the highest flexural modulus value (9.9GPa), which was not significantly different from XENIUS base composite (9.5GPa). Depth of cure of XENIUS base (4.6mm) was similar than those of bulk fill composites and higher than other hybrid composites. The length of fiber fillers in XENIUS base was longer (1.3-2mm) than in Alert (20-60μm). The new short fiber composite differed significantly in its physical properties compared to other materials tested. This suggests that the latter could be used in high-stress bearing areas. Copyright © 2013 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P.

2016-05-06

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustratemore » the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.« less

Inverse Doppler Effects in Broadband Acoustic Metamaterials

PubMed Central

Zhai, S. L.; Zhao, X. P.; Liu, S.; Shen, F. L.; Li, L. L.; Luo, C. R.

2016-01-01

The Doppler effect refers to the change in frequency of a wave source as a consequence of the relative motion between the source and an observer. Veselago theoretically predicted that materials with negative refractions can induce inverse Doppler effects. With the development of metamaterials, inverse Doppler effects have been extensively investigated. However, the ideal material parameters prescribed by these metamaterial design approaches are complex and also challenging to obtain experimentally. Here, we demonstrated a method of designing and experimentally characterising arbitrary broadband acoustic metamaterials. These omni-directional, double-negative, acoustic metamaterials are constructed with ‘flute-like’ acoustic meta-cluster sets with seven double meta-molecules; these metamaterials also overcome the limitations of broadband negative bulk modulus and mass density to provide a region of negative refraction and inverse Doppler effects. It was also shown that inverse Doppler effects can be detected in a flute, which has been popular for thousands of years in Asia and Europe. PMID:27578317

Inverse Doppler Effects in Broadband Acoustic Metamaterials

NASA Astrophysics Data System (ADS)

Zhai, S. L.; Zhao, X. P.; Liu, S.; Shen, F. L.; Li, L. L.; Luo, C. R.

2016-08-01

The Doppler effect refers to the change in frequency of a wave source as a consequence of the relative motion between the source and an observer. Veselago theoretically predicted that materials with negative refractions can induce inverse Doppler effects. With the development of metamaterials, inverse Doppler effects have been extensively investigated. However, the ideal material parameters prescribed by these metamaterial design approaches are complex and also challenging to obtain experimentally. Here, we demonstrated a method of designing and experimentally characterising arbitrary broadband acoustic metamaterials. These omni-directional, double-negative, acoustic metamaterials are constructed with ‘flute-like’ acoustic meta-cluster sets with seven double meta-molecules; these metamaterials also overcome the limitations of broadband negative bulk modulus and mass density to provide a region of negative refraction and inverse Doppler effects. It was also shown that inverse Doppler effects can be detected in a flute, which has been popular for thousands of years in Asia and Europe.

Charge optimized many-body potential for aluminum.

PubMed

Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Lu, Zizhe; Goyal, Anuj; Phillpot, Simon R; Sinnott, Susan B

2015-01-14

An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the [Formula: see text] direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Acoustic metamaterials: From local resonances to broad horizons

PubMed Central

Ma, Guancong; Sheng, Ping

2016-01-01

Within a time span of 15 years, acoustic metamaterials have emerged from academic curiosity to become an active field driven by scientific discoveries and diverse application potentials. This review traces the development of acoustic metamaterials from the initial findings of mass density and bulk modulus frequency dispersions in locally resonant structures to the diverse functionalities afforded by the perspective of negative constitutive parameter values, and their implications for acoustic wave behaviors. We survey the more recent developments, which include compact phase manipulation structures, superabsorption, and actively controllable metamaterials as well as the new directions on acoustic wave transport in moving fluid, elastic, and mechanical metamaterials, graphene-inspired metamaterials, and structures whose characteristics are best delineated by non-Hermitian Hamiltonians. Many of the novel acoustic metamaterial structures have transcended the original definition of metamaterials as arising from the collective manifestations of constituent resonating units, but they continue to extend wave manipulation functionalities beyond those found in nature. PMID:26933692

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

Study of the Anisotropic Elastoplastic Properties of β-Ga2O3 Films Synthesized on SiC/Si Substrates

NASA Astrophysics Data System (ADS)

Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipov, A. V.; Osipova, E. V.; Soshnikov, I. P.

2018-05-01

The structural and mechanical properties of gallium oxide films grown on silicon crystallographic planes (001), (011), and (111) with a buffer layer of silicon carbide are investigated. Nanoindentation was used to study the elastoplastic properties of gallium oxide and also to determine the elastic recovery parameter of the films under study. The tensile strength, hardness, elasticity tensor, compliance tensor, Young's modulus, Poisson's ratio, and other characteristics of gallium oxide were calculated using quantum chemistry methods. It was found that the gallium oxide crystal is auxetic because, for some stretching directions, the Poisson's ratio takes on negative values. The calculated values correspond quantitatively to the experimental data. It is concluded that the elastoplastic properties of gallium oxide films approximately correspond to the properties of bulk crystals and that a change in the orientation of the silicon surface leads to a significant change in the orientation of gallium oxide.

Micromechanical performance of interfacial transition zone in fiber-reinforced cement matrix

NASA Astrophysics Data System (ADS)

Zacharda, V.; Němeček, J.; Štemberk, P.

2017-09-01

The paper investigates microstructure, chemical composition and micromechanical behavior of an interfacial transition zone (ITZ) in steel fiber reinforced cement matrix. For this goal, a combination of scanning electron microscopy (SEM), nanoindentation and elastic homogenization theory are used. The investigated sample of cement paste with dispersed reinforcement consists of cement CEM I 42,5R and a steel fiber TriTreg 50 mm. The microscopy revealed smaller portion of clinkers and larger porosity in the ITZ. Nanoindentation delivered decreased elastic modulus in comparison with cement bulk (67%) and the width of ITZ (∼ 40 μm). The measured properties served as input parameters for a simple two-scale model for elastic properties of the composite. Although, no major influence of ITZ properties on the composite elastic behavior was found, the findings about the ITZ reduced properties and its size can serve as input to other microstructural fracture based models.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

An isothermal equation of state for solids

NASA Astrophysics Data System (ADS)

Bose Roy, Papiya; Bose Roy, Sushil

2004-07-01

An isothermal equation of state (EOS) for solids, recently suggested by the authors in the realistic form, V/ V0= f( P), with relative volume as the dependent and the pressure as the independent variable, was shown to have an advantage for some close-packed materials in that it allows B‧ ∞=(∂ Bs/∂ P) s( P→∞) to be fitted, and this is where the usual standard equations fail. In the present study, our EOS is applied to a number of inorganic as well as organic solids, including alloys, glasses, rubbers and plastics; varying widely in their bonding and structural characteristics, as well as in their bulk modulus values. A very good agreement is observed between the data and fits. The results obtained are compared with those from two well-known equations, expressible in the realistic form, proposed by Murnaghan and Luban. Further, the results are also compared with those from the widely used two- and three-parameter EOSs, expressible in the unrealistic form only, P= f( V/ V0), proposed by Birch-and also with those from the EOS model of Keane in which B‧ ∞ is explicitly expressed as an equation of state parameter. The results obtained from our model compare well to these EOSs. Our EOS, in general, yields the smallest mean-squared deviations between data and fits. The values of B‧ ∞calculated from our EOS are compared with those from Keane's model. Further, we have studied the variation of B‧ ∞with temperature using the experimental isotherms of Mo and W at 10 different temperatures ranging from 100 to 1000 K, and observed that the values of B‧ ∞ yielded by our model and that of Keane vary, as expected, within a narrow range. Furthermore, our EOS is applied to study the stability of the fit parameters with variation in the pressure ranges with reference to the isothermal compression data on Mo and W-and also to study the variation of isothermal bulk modulus with pressure, with reference to the ultrasonic data on NaCl and noted a very good agreement with experiment. In addition, our model is applied, with B0 and B‧ 0 constrained to the theoretical values, to the five theoretical isotherms of MgO at 300, 500, 1000, 1500 and 2000 K obtained on the basis of a first principles approach-a good agreement is observed with the predictions, and the values of B‧ ∞ inferred at different temperatures tend to converge to a constant value.

AC conductivity and dielectric behavior of bulk Furfurylidenemalononitrile

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Ali, H. A. M.

2012-06-01

AC conductivity and dielectric behavior for bulk Furfurylidenemalononitrile have been studied over a temperature range (293-333 K) and frequency range (50-5×106 Hz). The frequency dependence of ac conductivity, σac, has been investigated by the universal power law, σac(ω)=Aωs. The variation of the frequency exponent (s) with temperature was analyzed in terms of different conduction mechanisms, and it was found that the correlated barrier hopping (CBH) model is the predominant conduction mechanism. The temperature dependence of σac(ω) showed a linear increase with the increase in temperature at different frequencies. The ac activation energy was determined at different frequencies. Dielectric data were analyzed using complex permittivity and complex electric modulus for bulk Furfurylidenemalononitrile at various temperatures.

Synthesis of Hf 8O 7, a new binary hafnium oxide, at high pressures and high temperatures

DOE PAGES

Bayarjargal, L.; Morgenroth, W.; Schrodt, N.; ...

2017-01-23

In this paper, two binary phases in the system Hf-O have been synthesized at pressures between 12 and 34 GPa and at temperatures up to 3000 K by reacting Hf with HfO 2 using a laser-heated diamond anvil cell. In situ X-ray diffraction in conjunction with density functional theory calculations has been employed to characterize a previously unreported tetragonal Hf 8O 7 phase. This phase has a structure which is based on an fcc Hf packing with oxygen atoms occupying octahedral interstitial positions. Its predicted bulk modulus is 223(1) GPa. The second phase has a composition close to Hf 6O,more » where oxygen atoms occupy octahedral interstitial sites in an hcp Hf packing. Its experimentally determined bulk modulus is 128(30) GPa. Finally, the phase diagram of Hf metal was further constrained at high pressures and temperatures, where we show that α-Hf transforms to β-Hf around 2160(150) K and 18.2 GPa and β-Hf remains stable up to at least 2800 K at this pressure.« less

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

Pressure-induced transformations of multiferroic relaxor PbFe0.5Nb0.5O3

NASA Astrophysics Data System (ADS)

Basu, Abhisek; Ahart, Muhtar; Holtgrewe, Nicholas; Lin, Chuanlong; Hemley, Russell J.

2018-02-01

The effects of hydrostatic pressure at ambient temperature on the structural and dielectric properties of PbFe0.5Nb0.5O3 (PFN) were investigated using second harmonic generation (SHG) and powder x-ray diffraction measurements to 31 GPa. The results demonstrate that PFN undergoes a pressure-induced structural transition from the R3m ferroelectric to the R 3 ¯ m paraelectric phase. SHG measurements showed a continuous decrease in the signal with pressure and complete disappearance at 7.1 GPa. Effective nonlinear optical coefficients were determined from the SHG data, and their pressure behavior was used to infer the nature of the transition. The loss of the SHG signal is accompanied by drastic changes in line widths of Bragg reflections, but no discontinuous change in volume was observed. The pressure-volume data were fit to various equations of state, and a bulk modulus K0 = 136 (±2) GPa, bulk modulus pressure derivative K0' = 4.0 (±0.2), and initial volume V0 = 64.5 (±0.1) Å3 were obtained.

Novel Approach in the Use of Plasma Spray: Preparation of Bulk Titanium for Bone Augmentations

PubMed Central

Fousova, Michaela; Vojtech, Dalibor; Jablonska, Eva; Fojt, Jaroslav; Lipov, Jan

2017-01-01

Thermal plasma spray is a common, well-established technology used in various application fields. Nevertheless, in our work, this technology was employed in a completely new way; for the preparation of bulk titanium. The aim was to produce titanium with properties similar to human bone to be used for bone augmentations. Titanium rods sprayed on a thin substrate wire exerted a porosity of about 15%, which yielded a significant decrease of Young′s modulus to the bone range and provided rugged topography for enhanced biological fixation. For the first verification of the suitability of the selected approach, tests of the mechanical properties in terms of compression, bending, and impact were carried out, the surface was characterized, and its compatibility with bone cells was studied. While preserving a high enough compressive strength of 628 MPa, the elastic modulus reached 11.6 GPa, thus preventing a stress-shielding effect, a generally known problem of implantable metals. U-2 OS and Saos-2 cells derived from bone osteosarcoma grown on the plasma-sprayed surface showed good viability. PMID:28837101

Equation of state of paramagnetic CrN from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Steneteg, Peter; Alling, Björn; Abrikosov, Igor A.

2012-04-01

The equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure-induced transition from the paramagnetic cubic phase to the antiferromagnetic orthorhombic phase [F. Rivadulla , Nature Mater.1476-112210.1038/nmat2549 8, 947 (2009); B. Alling , Nature Mater.1476-112210.1038/nmat2722 9, 283 (2010)]. Experimentally the measurements are complicated due to the low transition pressure, while theoretically the simulation of magnetic disorder represents a major challenge. Here a first-principles method is suggested for the calculation of thermodynamic properties of magnetic materials in their high-temperature paramagnetic phase. It is based on ab initio molecular dynamics and simultaneous redistributions of the disordered but finite local magnetic moments. We apply this disordered local moments molecular dynamics method to the case of CrN and simulate its equation of state. In particular the debated bulk modulus is calculated in the paramagnetic cubic phase and is shown to be very similar to that of the antiferromagnetic orthorhombic CrN phase for all considered temperatures.

Statistical models for the distribution of modulus of elasticity and modulus of rupture in lumber with implications for reliability calculations

Treesearch

Steve P. Verrill; Frank C. Owens; David E. Kretschmann; Rubin Shmulsky

2017-01-01

It is common practice to assume that a two-parameter Weibull probability distribution is suitable for modeling lumber properties. Verrill and co-workers demonstrated theoretically and empirically that the modulus of rupture (MOR) distribution of visually graded or machine stress rated (MSR) lumber is not distributed as a Weibull. Instead, the tails of the MOR...

Random field assessment of nanoscopic inhomogeneity of bone.

PubMed

Dong, X Neil; Luo, Qing; Sparkman, Daniel M; Millwater, Harry R; Wang, Xiaodu

2010-12-01

Bone quality is significantly correlated with the inhomogeneous distribution of material and ultrastructural properties (e.g., modulus and mineralization) of the tissue. Current techniques for quantifying inhomogeneity consist of descriptive statistics such as mean, standard deviation and coefficient of variation. However, these parameters do not describe the spatial variations of bone properties. The objective of this study was to develop a novel statistical method to characterize and quantitatively describe the spatial variation of bone properties at ultrastructural levels. To do so, a random field defined by an exponential covariance function was used to represent the spatial uncertainty of elastic modulus by delineating the correlation of the modulus at different locations in bone lamellae. The correlation length, a characteristic parameter of the covariance function, was employed to estimate the fluctuation of the elastic modulus in the random field. Using this approach, two distribution maps of the elastic modulus within bone lamellae were generated using simulation and compared with those obtained experimentally by a combination of atomic force microscopy and nanoindentation techniques. The simulation-generated maps of elastic modulus were in close agreement with the experimental ones, thus validating the random field approach in defining the inhomogeneity of elastic modulus in lamellae of bone. Indeed, generation of such random fields will facilitate multi-scale modeling of bone in more pragmatic details. Copyright © 2010 Elsevier Inc. All rights reserved.

LTPP Computed Parameter: Dynamic Modulus

DOT National Transportation Integrated Search

2011-09-01

The dynamic modulus, |E*|, is a fundamental property that defines the stiffness characteristics of hot mix asphalt (HMA) mixtures as a function of loading rate and temperature. In spite of the demonstrated significance of |E*|, it is not included in ...

A Regev-type fully homomorphic encryption scheme using modulus switching.

PubMed

Chen, Zhigang; Wang, Jian; Chen, Liqun; Song, Xinxia

2014-01-01

A critical challenge in a fully homomorphic encryption (FHE) scheme is to manage noise. Modulus switching technique is currently the most efficient noise management technique. When using the modulus switching technique to design and implement a FHE scheme, how to choose concrete parameters is an important step, but to our best knowledge, this step has drawn very little attention to the existing FHE researches in the literature. The contributions of this paper are twofold. On one hand, we propose a function of the lower bound of dimension value in the switching techniques depending on the LWE specific security levels. On the other hand, as a case study, we modify the Brakerski FHE scheme (in Crypto 2012) by using the modulus switching technique. We recommend concrete parameter values of our proposed scheme and provide security analysis. Our result shows that the modified FHE scheme is more efficient than the original Brakerski scheme in the same security level.

A simple model for constant storage modulus of poly (lactic acid)/poly (ethylene oxide)/carbon nanotubes nanocomposites at low frequencies assuming the properties of interphase regions and networks.

PubMed

Zare, Yasser; Rhim, Sungsoo; Garmabi, Hamid; Rhee, Kyong Yop

2018-04-01

The networks of nanoparticles in nanocomposites cause solid-like behavior demonstrating a constant storage modulus at low frequencies. This study examines the storage modulus of poly (lactic acid)/poly (ethylene oxide)/carbon nanotubes (CNT) nanocomposites. The experimental data of the storage modulus in the plateau regions are obtained by a frequency sweep test. In addition, a simple model is developed to predict the constant storage modulus assuming the properties of the interphase regions and the CNT networks. The model calculations are compared with the experimental results, and the parametric analyses are applied to validate the predictability of the developed model. The calculations properly agree with the experimental data at all polymer and CNT concentrations. Moreover, all parameters acceptably modulate the constant storage modulus. The percentage of the networked CNT, the modulus of networks, and the thickness and modulus of the interphase regions directly govern the storage modulus of nanocomposites. The outputs reveal the important roles of the interphase properties in the storage modulus. Copyright © 2018 Elsevier Ltd. All rights reserved.

Quantum size effects on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Gao, D.; Ray, A. K.

2007-01-01

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m2. Quantum size effects are found to be more pronounced in work functions than in surface energies.

MnNiO3 revisited with modern theoretical and experimental methods

NASA Astrophysics Data System (ADS)

Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael; Kuhn, Stephen; Jellison, Gerald E.; Sefat, Athena S.; Krogel, Jaron T.; Reboredo, Fernando A.

2017-11-01

MnNiO3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Monte Carlo study of the bulk properties of MnNiO3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å3, which compares well to the experimental value of 94.4 Å3. A bulk modulus of 217 GPa is predicted for MnNiO3. We rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO3.

Correlation of the mechanical and structural properties of cortical rachis keratin of rectrices of the Toco Toucan (Ramphastos toco).

PubMed

Bodde, S G; Meyers, M A; McKittrick, J

2011-07-01

Mechanical characterization of the cortex of rectrices (tail feathers) of the Toco Toucan (Ramphastos toco) has been carried out by tensile testing of the rachis cortex in order to systematically determine Young's modulus and maximum tensile strength gradients on the surfaces and along the length of the feather. Of over seventy-five samples tested, the average Young's modulus was found to be 2.56±0.09 GPa, and maximum tensile strength was found to be 78±6 MPa. The Weibull modulus for all sets is greater than one and less than four, indicating that measured strength is highly variable. The highest Weibull moduli were reported for dorsal samplings. Dorsal and ventral surfaces of the cortex are both significantly stiffer and stronger than lateral rachis cortex. On the dorsal surface, cortex sampled from the distal end of the feather was found to be least stiff and weakest compared to that sampled from proximal and middle regions along the length of the feather. Distinctive fracture patterns correspond to failure in the superficial cuticle layer and the bulk of the rachis cortex. In the cuticle, where supramolecular keratinous fibers are oriented tangentially, evidence of ductile tearing was observed. In the bulk cortex, where the fibers are bundled and oriented longitudinally, patterns suggestive of near-periodic aggregation and brittle failure were observed. Copyright © 2011 Elsevier Ltd. All rights reserved.

The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAX phases Cr2AX (A = Al or Ge, X = C or N): From density functional theory study

NASA Astrophysics Data System (ADS)

Li, Neng; Mo, Yuxiang; Ching, Wai-Yim

2013-11-01

In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr2AC (A = Al, Ge) and their hypothetical nitride counterparts Cr2AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronic and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr2AX shows that the reflectivity is high in the visible-ultraviolet region up to ˜15 eV suggesting Cr2AX as a promising candidate for use as a coating material. The elastic coefficients (Cij) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (η), and Pugh ratio (G/K)] of these four Cr2AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K value or higher η.

Effect of crosslinking concentration on properties of 3-(trimethoxysilyl) propyl methacrylate/N-vinyl pyrrolidone gels.

PubMed

Mohammed, Ameen Hadi; Ahmad, Mansor B; Ibrahim, Nor Azowa; Zainuddin, Norhazlin

2018-02-13

The incorporation of two different monomers, having different properties, in the same polymer molecule leads to the formation of new materials with great scientific and commercial importance. The basic requirements for polymeric materials in some areas of biomedical applications are that they are hydrophilic, having good mechanical and thermal properties, soft, and oxygen-permeable. A series of 3-(trimethoxysilyl) propyl methacrylate/N-vinyl pyrrolidone (TMSPM/NVP) xerogels containing different concentration of ethylene glycol dimethacrylate (EGDMA) as crosslinking agent were prepared by bulk polymerization to high conversion using BPO as initiator. The copolymers were characterized by FTIR. The corresponding hydrogels were obtained by swelling the xerogels in deionized water to equilibrium. Addition of EGDMA increases the transparency of xerogels and hydrogels. The minimum amount of EGDMA required to produce a transparent xerogel is 1%. All the Swelling parameters, including water content (EWC), volume fraction of polymer (ϕ 2 ) and weight loss during swelling decrease with increasing EGDMA. Young's and shear modulus (E and G) increase as EGDMA increases. The hydrogels were characterized in terms of modulus cross-linking density (v e and v t ) and polymer-solvent interaction parameters (χ). Thermal properties include TGA and glass transition temperature (T g ) enhance by adding EGDMA whereas the oxygen permeability (P) of hydrogels decreases as water content decrease. This study prepared and studied the properties for new copolymer (TMSPM-co-NVP) contains different amounts of (EGDMA). These copolymers possess new properties with potential use in different biomedical applications. The properties of the prepared hydrogels are fit with the standard properties of materials which should be used for contact lenses.

Prediction of new high pressure structural sequence in thorium carbide: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Joshi, K. D.; Gupta, Satish C.

2015-05-14

In the present work, we report the detailed electronic band structure calculations on thorium monocarbide. The comparison of enthalpies, derived for various phases using evolutionary structure search method in conjunction with first principles total energy calculations at several hydrostatic compressions, yielded a high pressure structural sequence of NaCl type (B1) → Pnma → Cmcm → CsCl type (B2) at hydrostatic pressures of ∼19 GPa, 36 GPa, and 200 GPa, respectively. However, the two high pressure experimental studies by Gerward et al. [J. Appl. Crystallogr. 19, 308 (1986); J. Less-Common Met. 161, L11 (1990)] one up to 36 GPa and other up to 50 GPa, onmore » substoichiometric thorium carbide samples with carbon deficiency of ∼20%, do not report any structural transition. The discrepancy between theory and experiment could be due to the non-stoichiometry of thorium carbide samples used in the experiment. Further, in order to substantiate the results of our static lattice calculations, we have determined the phonon dispersion relations for these structures from lattice dynamic calculations. The theoretically calculated phonon spectrum reveal that the B1 phase fails dynamically at ∼33.8 GPa whereas the Pnma phase appears as dynamically stable structure around the B1 to Pnma transition pressure. Similarly, the Cmcm structure also displays dynamic stability in the regime of its structural stability. The B2 phase becomes dynamically stable much below the Cmcm to B2 transition pressure. Additionally, we have derived various thermophysical properties such as zero pressure equilibrium volume, bulk modulus, its pressure derivative, Debye temperature, thermal expansion coefficient and Gruneisen parameter at 300 K and compared these with available experimental data. Further, the behavior of zero pressure bulk modulus, heat capacity and Helmholtz free energy has been examined as a function temperature and compared with the experimental data of Danan [J. Nucl. Mater. 57, 280 (1975)].« less

In silico assembly and nanomechanical characterization of carbon nanotube buckypaper.

PubMed

Cranford, Steven W; Buehler, Markus J

2010-07-02

Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

Size Effects on Deformation and Fracture of Scandium Deuteride Films.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teresi, C. S.; Hintsala, E.; Adams, David P.

Metal hydride films have been observed to crack during production and use, prompting mechanical property studies of scandium deuteride films. The following focuses on elastic modulus, fracture, and size effects observed in the system for future film mechanical behavior modeling efforts. Scandium deuteride films were produced through the deuterium charging of electron beam evaporated scandium films using X-ray diffraction, scanning Auger microscopy, and electron backscatter diffraction to monitor changes in the films before and after charging. Scanning electron microscopy, nanoindentation, and focused ion beam machined micropillar compression tests were used for mechanical characterization of the scandium deuteride films. The micropillarsmore » showed a size effect for flow stress, indicating that film thickness is a relevant tuning parameter for film performance, and that fracture was controlled by the presence of grain boundaries. Elastic modulus was determined by both micropillar compression and nanoindentation to be approximately 150 GPa, Fracture studies of bulk film channel cracking as well as compression induced cracks in some of the pillars yielded a fracture toughness around 1.0 MPa-m1/2. Preliminary Weibull distributions of fracture in the micropillars are provided. Despite this relatively low value of fracture toughness, scandium deuteride micropillars can undergo a large degree of plasticity in small volumes and can harden to some degree, demonstrating the ductile and brittle nature of this material« less

In silico assembly and nanomechanical characterization of carbon nanotube buckypaper

NASA Astrophysics Data System (ADS)

Cranford, Steven W.; Buehler, Markus J.

2010-07-01

Carbon nanotube sheets or films, also known as 'buckypaper', have been proposed for use in actuating, structural and filtration systems, based in part on their unique and robust mechanical properties. Computational modeling of such a fibrous nanostructure is hindered by both the random arrangement of the constituent elements as well as the time- and length-scales accessible to atomistic level molecular dynamics modeling. Here we present a novel in silico assembly procedure based on a coarse-grain model of carbon nanotubes, used to attain a representative mesoscopic buckypaper model that circumvents the need for probabilistic approaches. By variation in assembly parameters, including the initial nanotube density and ratio of nanotube type (single- and double-walled), the porosity of the resulting buckypaper can be varied threefold, from approximately 0.3 to 0.9. Further, through simulation of nanoindentation, the Young's modulus is shown to be tunable through manipulation of nanotube type and density over a range of approximately 0.2-3.1 GPa, in good agreement with experimental findings of the modulus of assembled carbon nanotube films. In addition to carbon nanotubes, the coarse-grain model and assembly process can be adapted for other fibrous nanostructures such as electrospun polymeric composites, high performance nonwoven ballistic materials, or fibrous protein aggregates, facilitating the development and characterization of novel nanomaterials and composites as well as the analysis of biological materials such as protein fiber films and bulk structures.

Pressure-induced transition in the grain boundary of diamond

NASA Astrophysics Data System (ADS)

Chen, J.; Tang, L.; Ma, C.; Fan, D.; Yang, B.; Chu, Q.; Yang, W.

2017-12-01

Equation of state of diamond powder with different average grain sizes was investigated using in situ synchrotron x-ray diffraction and a diamond anvil cell (DAC). Comparison of compression curves was made for two samples with average grain size of 50nm and 100nm. The two specimens were pre-pressed into pellets and loaded in the sample pressure chamber of the DAC separately to minimized differences of possible systematic errors for the two samples. Neon gas was used as pressure medium and ruby spheres as pressure calibrant. Experiments were conducted at room temperature and high pressures up to 50 GPa. Fitting the compression data in the full pressure range into the third order Birch-Murnaghan equation of state yields bulk modulus (K) and its pressure derivative (K') of 392 GPa and 5.3 for 50nm sample and 398GPa and 4.5 for 100nm sample respectively. Using a simplified core-shell grain model, this result indicates that the grain boundary has an effective bulk modulus of 54 GPa. This value is similar to that observed for carbon nanotube[1] validating the recent theoretical diamond surface modeling[2]. Differential analysis of the compression cures demonstrates clear relative compressibility change at the pressure about 20 GPa. When fit the compression data below and above this pressure separately, the effect of grain size on bulk modulus reverses in the pressure range above 20 GPa. This observation indicates a possible transition of grain boundary structure, likely from sp2 hybridization at the surface[2] towards sp3like orbital structure which behaves alike the inner crystal. [1] Jie Tang, Lu-Chang Qin, Taizo Sasaki, Masako Yudasaka, Akiyuki Matsushita, and Sumio Iijima, Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure, Physical Review Letters, 85(9), 1187-1198, 2000. [2] Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao, and Yanming Ma, Self-assembled ultrathin nanotubes on diamond (100) surface, Nature Communications, DOI: 10.1038/ncomms4666, 2014

On the relationship between indentation hardness and modulus, and the damage resistance of biological materials.

PubMed

Labonte, David; Lenz, Anne-Kristin; Oyen, Michelle L

2017-07-15

The remarkable mechanical performance of biological materials is based on intricate structure-function relationships. Nanoindentation has become the primary tool for characterising biological materials, as it allows to relate structural changes to variations in mechanical properties on small scales. However, the respective theoretical background and associated interpretation of the parameters measured via indentation derives largely from research on 'traditional' engineering materials such as metals or ceramics. Here, we discuss the functional relevance of indentation hardness in biological materials by presenting a meta-analysis of its relationship with indentation modulus. Across seven orders of magnitude, indentation hardness was directly proportional to indentation modulus. Using a lumped parameter model to deconvolute indentation hardness into components arising from reversible and irreversible deformation, we establish criteria which allow to interpret differences in indentation hardness across or within biological materials. The ratio between hardness and modulus arises as a key parameter, which is related to the ratio between irreversible and reversible deformation during indentation, the material's yield strength, and the resistance to irreversible deformation, a material property which represents the energy required to create a unit volume of purely irreversible deformation. Indentation hardness generally increases upon material dehydration, however to a larger extent than expected from accompanying changes in indentation modulus, indicating that water acts as a 'plasticiser'. A detailed discussion of the role of indentation hardness, modulus and toughness in damage control during sharp or blunt indentation yields comprehensive guidelines for a performance-based ranking of biological materials, and suggests that quasi-plastic deformation is a frequent yet poorly understood damage mode, highlighting an important area of future research. Instrumented indentation is a widespread tool for characterising the mechanical properties of biological materials. Here, we show that the ratio between indentation hardness and modulus is approximately constant in biological materials. A simple elastic-plastic series deformation model is employed to rationalise part of this correlation, and criteria for a meaningful comparison of indentation hardness across biological materials are proposed. The ratio between indentation hardness and modulus emerges as the key parameter characterising the relative amount of irreversible deformation during indentation. Despite their comparatively high hardness to modulus ratio, biological materials are susceptible to quasiplastic deformation, due to their high toughness: quasi-plastic deformation is hence hypothesised to be a frequent yet poorly understood phenomenon, highlighting an important area of future research. Copyright © 2017 Acta Materialia Inc. All rights reserved.

Viscoelastic Parameters for Quantifying Liver Fibrosis: Three-Dimensional Multifrequency MR Elastography Study on Thin Liver Rat Slices

PubMed Central

Ronot, Maxime; Lambert, Simon A.; Wagner, Mathilde; Garteiser, Philippe; Doblas, Sabrina; Albuquerque, Miguel; Paradis, Valérie; Vilgrain, Valérie; Sinkus, Ralph; Van Beers, Bernard E.

2014-01-01

Objective To assess in a high-resolution model of thin liver rat slices which viscoelastic parameter at three-dimensional multifrequency MR elastography has the best diagnostic performance for quantifying liver fibrosis. Materials and Methods The study was approved by the ethics committee for animal care of our institution. Eight normal rats and 42 rats with carbon tetrachloride induced liver fibrosis were used in the study. The rats were sacrificed, their livers were resected and three-dimensional MR elastography of 5±2 mm liver slices was performed at 7T with mechanical frequencies of 500, 600 and 700 Hz. The complex shear, storage and loss moduli, and the coefficient of the frequency power law were calculated. At histopathology, fibrosis and inflammation were assessed with METAVIR score, fibrosis was further quantified with morphometry. The diagnostic value of the viscoelastic parameters for assessing fibrosis severity was evaluated with simple and multiple linear regressions, receiver operating characteristic analysis and Obuchowski measures. Results At simple regression, the shear, storage and loss moduli were associated with the severity of fibrosis. At multiple regression, the storage modulus at 600 Hz was the only parameter associated with fibrosis severity (r = 0.86, p<0.0001). This parameter had an Obuchowski measure of 0.89+/−0.03. This measure was significantly larger than that of the loss modulus (0.78+/−0.04, p = 0.028), but not than that of the complex shear modulus (0.88+/−0.03, p = 0.84). Conclusion Our high resolution, three-dimensional multifrequency MR elastography study of thin liver slices shows that the storage modulus is the viscoelastic parameter that has the best association with the severity of liver fibrosis. However, its diagnostic performance does not differ significantly from that of the complex shear modulus. PMID:24722733

Crystallite-size dependency of the pressure and temperature response in nanoparticles of magnesia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodenbough, Philip P.; Chan, Siu-Wai

We have carefully measured the hydrostatic compressibility and thermal expansion for a series of magnesia nanoparticles. We found a strong variance in these mechanical properties as crystallite size changed. For decreasing crystallite sizes, bulk modulus first increased, then reached a modest maximum of 165 GPa at an intermediate crystallite size of 14 nm, and then decreased thereafter to 77 GPa at 9 nm. Thermal expansion, meanwhile, decreased continuously to 70% of bulk value at 9 nm. These results are consistent to nano-ceria and together provide important insights into the thermal-mechanical structural properties of oxide nanoparticles.

Cell model and elastic moduli of disordered solids - Low temperature limit

NASA Technical Reports Server (NTRS)

Peng, S. T. J.; Landel, R. F.; Moacanin, J.; Simha, Robert; Papazoglou, Elisabeth

1987-01-01

The cell theory has been previously employed to compute the equation of state of a disordered condensed system. It is now generalized to include anisotropic stresses. The condition of affine deformation is adopted, transforming an orginally spherical into an ellipsoidal cell. With a Lennard-Jones n-m potential between nonbonded centers, the formal expression for the deformational free energy is derived. It is to be evaluated in the limit of the linear elastic range. Since the bulk modulus in this limit is already known, it is convenient to consider a uniaxial deformation. To begin with, restrictions are made to the low-temperature limit in the absence of entropy contributions. Young's modulus and Poisson's ratio then follow.

Order-disorder effects on the elastic properties of CuMPt6 (M=Cr and Co) compounds

NASA Astrophysics Data System (ADS)

Huang, Shuo; Li, Rui-Zi; Qi, San-Tao; Chen, Bao; Shen, Jiang

2014-04-01

The elastic properties of CuMPt6 (M=Cr and Co) in disordered face-centered cubic (fcc) structure and ordered Cu3Au-type structure are studied with lattice inversion embedded-atom method. The calculated lattice constant and Debye temperature agree quite well with the comparable experimental data. The obtained formation enthalpy demonstrates that the Cu3Au-type structure is energetically more favorable. Numerical estimates of the elastic constants, bulk/shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, and Debye temperature for both compounds are performed, and the results suggest that the disordered fcc structure is much softer than the ordered Cu3Au-type structure.

The thermodynamic properties of the earth's lower mantle

NASA Astrophysics Data System (ADS)

Anderson, Orson L.; Sumino, Yoshio

1980-12-01

The thermodynamic properties of the lower mantle are determined from the seismic profile, where the primary thermodynamic variables are the bulk modulus K and density ρ. It is shown that the Bullen law ( K ∝ P) holds in the lower mantle with a high correlation coefficient for the seismic parametric Earth model (PEM). Using this law produces no ambiguity or trade-off between ρ0 and K0, since both K0 and K' 0 are exactly determined by applying a linear K- ρ relationship to the data. On the other hand, extrapolating the velocity data to zero pressure using a Birch-Murnaghan equation of state (EOS) results in an ambiguous answer because there are three unknown adjustable parameters ( ρ0, K0, K' 0) in the EOS. From the PEM data, K = 232.4 + 3.19 P (GPa). The PEM yields a hot uncompressed density of 3.999 ± 0.0026 g cm -3 for material decompressed from all parts of the lower mantle. Even if the hot uncompressed density were uniform for all depths in the lower mantle, the cold uncompressed mantle would be inhomogeneous because the decompression given by the Bullen law crosses isotherms; for example, the temperature is different at different depths. To calculate the density distribution correctly, an isothermal EOS must be used along an isotherm, and temperature corrections must be placed in the thermal pressure PTH. The thermodynamic parameters of the lower mantle are found by iteration. Values of the three uncompressed anharmonic parameters are first arbitrarily selected: α0 (hot), the coefficient of thermal expansion; γ0, the Grüneisen parameter; and δ, the second Grüneisen parameter. Using γ0 and the measured ρ0 (hot) and K0 (hot), the values of θ0 (Debye temperature) and q = dln γ/dln ρ are found from the measured seismic velocities. Then from ( αKT) 0 and q the thermal pressure PTH at all high temperatures is found. Correlating PTH against T to the geotherm for the lower mantle, PTH is found at all depths Z. The isothermal pressure, along the 0 K isotherm, at every Z is found by subtracting PTH from the measured P given by the seismic model. Using the isothermal pressure at depth Z, the solution for the cold uncompressed density ρ0C and the cold uncompressed bulk modulus, KT0 is found as a trace in the KT0 - ρ0C plane. A narrow band of solutions is then found for ρ0C and KT0 at all depths. The thermal expansion at all T is found from [ ρ0C - ρ0 (hot)/ ρ0C. From Suzuki's formula, the best fit to the thermal expansion determines γ0 and α0 (hot). When the values of these two parameters do not agree with the original assumptions, the calculation is repeated until they do agree. In this way all the important thermodynamic parameters are found as a self-consistent set subject only to the assumptions behind the equations used.

Spin Transition in the Lower Mantle: Deep Learning and Pattern Recognition of Superplumes from the Mid-mantle and Mid-mantle Slab Stagnation

NASA Astrophysics Data System (ADS)

Yuen, D. A.; Shahnas, M. H.; De Hoop, M. V.; Pysklywec, R.

2016-12-01

The broad, slow seismic anomalies under Africa and Pacific cannot be explained without ambiguity. There is no well-established theory to explain the fast structures prevalent globally in seismic tomographic images that are commonly accepted to be the remnants of fossil slabs at different depths in the mantle. The spin transition from high spin to low spin in iron in ferropericlase and perovskite, two major constituents of the lower mantle can significantly impact their physical properties. We employ high resolution 2D-axisymmetric and 3D-spherical control volume models to reconcile the influence of the spin transition-induced anomalies in density, thermal expansivity, and bulk modulus in ferropericlase and perovskite on mantle dynamics. The model results reveal that the spin transition effects increase the mixing in the lower regions of mantle. Depending on the changes of bulk modulus associated with the spin transition, these effects may also cause both stagnation of slabs and rising plumes at mid-mantle depths ( 1600 km). The stagnation may be followed by downward or upward penetration of cold or hot mantle material, respectively, through an avalanche process. The size of these mid-mantle plumes reaches 1500 km across with a radial velocity reaching 20 cm/yr near the seismic transition zone and plume heads exceeding 2500 km across. We will employ a deep-learning algorithm to formulate this challenge as a classification problem where modelling/computation aids in the learning stage for detecting the particular patterns.The parameters based on which the convection models are developed are poorly constrained. There are uncertainties in initial conditions, heterogeneities and boundary conditions in the simulations, which are nonlinear. Thus it is difficult to reconstruct the past configuration over long time scales. In order to extract information and better understand the parameters in mantle convection, we employ deep learning algorithm to search for different patterns of developed in the ensemble of thousands of time-dependent mantle convection runs involving a history on the order of hundred million years. This new and disruptive strategy used in Big Data is necessary because no human mind can recall the details of thousands of runs and makes sense of them.

Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Bull, Craig L.

2016-12-01

The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

Small Sample Properties of Asymptotically Efficient Estimators of the Parameters of a Bivariate Gaussian–Weibull Distribution

Treesearch

Steve P. Verrill; James W. Evans; David E. Kretschmann; Cherilyn A. Hatfield

2012-01-01

Two important wood properties are stiffness (modulus of elasticity or MOE) and bending strength (modulus of rupture or MOR). In the past, MOE has often been modeled as a Gaussian and MOR as a lognormal or a two or three parameter Weibull. It is well known that MOE and MOR are positively correlated. To model the simultaneous behavior of MOE and MOR for the purposes of...

Design values of resilient modulus of stabilized and non-stabilized base.

DOT National Transportation Integrated Search

2010-10-01

The primary objective of this research study is to determine design value ranges for typical base materials, as allowed by LADOTD specifications, through laboratory tests with respect to resilient modulus and other parameters used by pavement design ...

Implementation of mechanistic pavement design : field and laboratory implementation.

DOT National Transportation Integrated Search

2006-12-01

One of the most important parameters needed for 2002 Mechanistic Pavement Design Guide is the dynamic modulus (E*). : The dynamic modulus (E*) describes the relationship between stress and strain for a linear viscoelastic material. The E* is the : pr...

Development of asphalt dynamic modulus master curve using falling weight deflectometer measurements.

DOT National Transportation Integrated Search

2014-06-01

The asphalt concrete (AC) dynamic modulus (|E*|) is a key design parameter in mechanistic-based pavement design : methodologies such as the American Association of State Highway and Transportation Officials (AASHTO) MEPDG/Pavement-ME Design. The obje...

Constraints on moduli cosmology from the production of dark matter and baryon isocurvature fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemoine, Martin; Martin, Jerome; Yokoyama, Jun'ichi

2009-12-15

We set constraints on moduli cosmology from the production of dark matter - radiation and baryon -radiation isocurvature fluctuations through modulus decay, assuming the modulus remains light during inflation. We find that the moduli problem becomes worse at the perturbative level as a significant part of the parameter space m{sub {sigma}} (modulus mass) - {sigma}{sub inf} (modulus vacuum expectation value at the end of inflation) is constrained by the nonobservation of significant isocurvature fluctuations. We discuss in detail the evolution of the modulus vacuum expectation value and perturbations, in particular, the consequences of Hubble scale corrections to the modulus potential,more » and the stochastic motion of the modulus during inflation. We show, in particular, that a high modulus mass scale m{sub {sigma}} > or approx. 100 TeV, which allows the modulus to evade big bang nucleosynthesis constraints is strongly constrained at the perturbative level. We find that generically, solving the moduli problem requires the inflationary scale to be much smaller than 10{sup 13} GeV.« less

The fractional derivative Kelvin–Voigt model of viscoelasticity with and without volumetric relaxation

NASA Astrophysics Data System (ADS)

Rossikhin, Yu A.; Shitikova, M. V.

2018-04-01

The fractional derivative Kelvin–Voigt model of viscoelasticity involving the time-dependent Poisson’s operator has been studied not only for the case of a time-independent bulk modulus, but also when the volumetric relaxation is taken into account. It has been shown that such a model could describe the features of auxetic materials.

Fluid property measurements study

NASA Technical Reports Server (NTRS)

Devaney, W. E.

1976-01-01

Fluid properties of refrigerant-21 were investigated at temperatures from the freezing point to 423 Kelvin and at pressures to 1.38 x 10 to the 8th power N/sq m (20,000 psia). The fluid properties included were: density, vapor pressure, viscosity, specific heat, thermal conductivity, thermal expansion coefficient, freezing point and bulk modulus. Tables of smooth values are reported.

Elastohydrodynamics of elliptical contacts for materials of low elastic modulus

NASA Technical Reports Server (NTRS)

Hamrock, B. J.; Dowson, D.

1983-01-01

The influence of the ellipticity parameter k and the dimensionless speed U, load W, and materials G parameters on minimum film thickness for materials of low elastic modulus was investigated. The ellipticity parameter was varied from 1 (a ball-on-plane configuration) to 12 (a configuration approaching a line contact); U and W were each varied by one order of magnitude. Seventeen cases were used to generate the minimum- and central-film-thickness relations. The influence of lubricant starvation on minimum film thickness in starved elliptical, elastohydrodynamic configurations was also investigated for materials of low elastic modulus. Lubricant starvation was studied simply by moving the inlet boundary closer to the center of the conjunction in the numerical solutions. Contour plots of pressure and film thickness in and around the contact were presented for both fully flooded and starved lubrication conditions. It is evident from these figures that the inlet pressure contours become less circular and closer to the edge of the Hertzian contact zone and that the film thickness decreases substantially as the serverity of starvation increases. The results presented reveal the essential features of both fully flooded and starved, elliptical, elastohydrodynamic conjunctions for materials of low elastic modulus.

Structure and Properties of Titanium Tantalum Alloys for Biocompatibility

NASA Astrophysics Data System (ADS)

Huber, Daniel E.

In this thesis, the phase stability and elastic modulus of Ti-Ta simple binary alloys as well as alloys with small additions of ternary elements have been studied. The binary alloy from a nominal 8 to 28 wt.% Ta was first explored using a combinatorial approach. This approach included Laser Engineered Net Shape (LENSTM) processing of materials and subsequent characterization by instrumented indentation and site specific Transmission Electron Microscopy (TEM). The composition range of 15 to 75 wt.% Ta was further explored by more traditional methods that included vacuum arc melting high purity elements, X-Ray Diffraction (XRD) and modulus measurements made by ultrasonic methods. Beyond the simple binary, alloys with low levels of ternary elements, oxygen, aluminum, zirconium and small additions of rare earth oxides were investigated. The crystal structure with space group Cmcm was chosen for it applicability with P63/mmc and Im-3¯m sub group / super group symmetry. This provides a consistent crystal structure framework for the purpose of studying the alpha to beta transformation pathway and associated alpha' and alpha'' martensitic phases. In this case, the pathway is defined by both the lattice parameters and the value of the parameter "y", where the parameter "y" describes the atomic positions of the [002]alpha plane. It was found that the lattice parameter changes in the Ti-Ta binary alloys are similar to structures reported for compositions in the Ti-Nb system of similar atomic percentages. Although samples produced by the LENSTM; process and characterized by instrumented indentation demonstrated the correct trends in modulus behavior, absolute agreement was not seen with modulus values published in literature. Alloys of the binary Ti-Ta system produced from high purity materials do indeed show close agreement with literature where there exist two minima of modulus near the compositions of Ti-28Ta wt.% and Ti-68Ta wt.%. These two minima occur at the discreet boundary between alpha' / alpha'' and alpha'' / beta respectively. The role of oxygen as an alloying addition was studied as it relates to the stability of alpha' and alpha'' martensite, here it was found that oxygen will stabilize alpha' yet cause an increase in the Young's modulus. Rare earth additions to getter interstitial oxygen in the high purity materials show no further reduction in modulus. Conversely, additions of another alpha stabilizer, Al, proved to lower the alpha' stability, with one composition exhibiting a modulus as low as 53 GPa. Zirconium being a neutral element regarding alpha and beta stability slightly changed the structure and lattice parameter, while making a little or no difference in the observed modulus. Observations by TEM of quenched specimens indicate the rise in modulus observed between the two minima is not caused the appearance of o. Rather weak o reflections were observed in Ti-65Ta wt.% in the as arc-melted condition and on annealing for 450°C for 24 hours. Precipitates of o were not clearly identified by dark-field TEM imaging. High Resolution Scanning Transmission Electron Microscopy (HRSTEM) of the aged specimen indicated that o might exist as 3-5nm particles.

Computational modeling of the effective Young's modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model.

PubMed

Ghavanloo, Esmaeal; Izadi, Razie; Nayebi, Ali

2018-02-28

Estimating the Young's modulus of a structure in the nanometer size range is a difficult task. The reliable determination of this parameter is, however, important in both basic and applied research. In this study, by combining molecular dynamics (MD) simulations and continuum shell theory, we designed a new approach to determining the Young's modulus values of different spherical fullerenes. The results indicate that the Young's modulus values of fullerene molecules decrease nonlinearly with increasing molecule size and understandably tend to the Young's modulus of an ideal flat graphene sheet at large molecular radii. To the best of our knowledge, this is first time that a combined atomistic-continuum method which can predict the Young's modulus values of fullerene molecules with high precision has been reported.

Considering the filler network as a third phase in polymer/CNT nanocomposites to predict the tensile modulus using Hashin-Hansen model

NASA Astrophysics Data System (ADS)

Kim, Sanghoon; Jamalzadeh, Navid; Zare, Yasser; Hui, David; Rhee, Kyong Yop

2018-07-01

In this paper, a conventional Hashin-Hansen model is developed to analyze the tensile modulus of polymer/CNT nanocomposites above the percolation threshold. This model for composites containing dispersed particles utilizes the aspect ratio of the nanofiller (α), the number of nanotubes per unit area (N), the percolation threshold (φp) and the modulus of the filler network (EN), assuming that the filler network constitutes a third phase in the nanocomposites. The experimental results and the predictions agree well, verifying the proposed relations between the modulus and the other parameters in the Hashin-Hansen model. Moreover, large values of "α", "N" and "EN" result in an improved modulus of the polymer/CNT nanocomposites, while a low percolation threshold results in a high modulus.

Cone penetrometer equipped with piezoelectric sensors for measurement of soil stiffness in highway pavement.

DOT National Transportation Integrated Search

2005-11-01

The stiffness (elastic modulus and shear modulus) and Poisson's ratio of the base and sublayers are important parameters in the design and quality assurance during construction of highway pavements. The new highway construction guide proposed by AASH...

Interaction of pepsin-[C16mim]Br system: interfacial dilational rheology and conformational studies.

PubMed

Huang, Tian; Cao, Chong; Liu, Zi-lin; Li, Yang; Du, Feng-pei

2014-09-21

The interfacial rheological property is closely related to the stabilities of foams and emulsions, yet there have been limited studies on the interaction between proteins with ionic liquid-type imidazolium surfactants at the decane-water interface as well as in the bulk. Herein, we investigated the interfacial and bulk properties of pepsin (PEP) and an ionic liquid (IL), 1-hexadecyl-3-methylimidazolium bromide, [C(16)mim]Br. The interfacial pressure and dilational rheology studies were performed to describe the formation of [C(16)mim]Br-pepsin complexes. The influence of the oscillating frequency and the bulk concentration of [C(16)mim]Br on the dilational properties were explored. The conformational changes were studied by monitoring the fluorescence and far UV-CD spectra. The results reveal that the globular structure of pepsin is one of the decisive factors controlling the nature of the interfacial film. The monotonous increase in the dilational elastic modulus of pepsin-[C(16)mim]Br solutions with the surface age indicates that no loops and tails had formed. Interestingly, with an increase in the concentration of [C(16)mim]Br, the εd-c curve first passes through a plateau value due to steric hindrance and the electrostatic barrier of already absorbed tenacious pepsin-[C(16)mim]Br complexes. With the further addition of [C(16)mim]Br, the remarkable decrease in dilational elastic modulus indicates that the compact structure is destroyed gradually. The results of the fluorescence spectra and far UV-CD spectra confirm that [C(16)mim]Br did not produce perceptible changes in pepsin at the concentrations studied in the dilational experiment. Possible schematic programs of the pepsin-[C(16)mim]Br interaction model at the interface and in bulk phase are proposed.

Using a gel/plastic surrogate to study the biomechanical response of the head under air shock loading: a combined experimental and numerical investigation.

PubMed

Zhu, Feng; Wagner, Christina; Dal Cengio Leonardi, Alessandra; Jin, Xin; Vandevord, Pamela; Chou, Clifford; Yang, King H; King, Albert I

2012-03-01

A combined experimental and numerical study was conducted to determine a method to elucidate the biomechanical response of a head surrogate physical model under air shock loading. In the physical experiments, a gel-filled egg-shaped skull/brain surrogate was exposed to blast overpressure in a shock tube environment, and static pressures within the shock tube and the surrogate were recorded throughout the event. A numerical model of the shock tube was developed using the Eulerian approach and validated against experimental data. An arbitrary Lagrangian-Eulerian (ALE) fluid-structure coupling algorithm was then utilized to simulate the interaction of the shock wave and the head surrogate. After model validation, a comprehensive series of parametric studies was carried out on the egg-shaped surrogate FE model to assess the effect of several key factors, such as the elastic modulus of the shell, bulk modulus of the core, head orientation, and internal sensor location, on pressure and strain responses. Results indicate that increasing the elastic modulus of the shell within the range simulated in this study led to considerable rise of the overpressures. Varying the bulk modulus of the core from 0.5 to 2.0 GPa, the overpressure had an increase of 7.2%. The curvature of the surface facing the shock wave significantly affected both the peak positive and negative pressures. Simulations of the head surrogate with the blunt end facing the advancing shock front had a higher pressure compared to the simulations with the pointed end facing the shock front. The influence of an opening (possibly mimicking anatomical apertures) on the peak pressures was evaluated using a surrogate head with a hole on the shell of the blunt end. It was revealed that the presence of the opening had little influence on the positive pressures but could affect the negative pressure evidently.

How to characterize a nonlinear elastic material? A review on nonlinear constitutive parameters in isotropic finite elasticity

PubMed Central

2017-01-01

The mechanical response of a homogeneous isotropic linearly elastic material can be fully characterized by two physical constants, the Young’s modulus and the Poisson’s ratio, which can be derived by simple tensile experiments. Any other linear elastic parameter can be obtained from these two constants. By contrast, the physical responses of nonlinear elastic materials are generally described by parameters which are scalar functions of the deformation, and their particular choice is not always clear. Here, we review in a unified theoretical framework several nonlinear constitutive parameters, including the stretch modulus, the shear modulus and the Poisson function, that are defined for homogeneous isotropic hyperelastic materials and are measurable under axial or shear experimental tests. These parameters represent changes in the material properties as the deformation progresses, and can be identified with their linear equivalent when the deformations are small. Universal relations between certain of these parameters are further established, and then used to quantify nonlinear elastic responses in several hyperelastic models for rubber, soft tissue and foams. The general parameters identified here can also be viewed as a flexible basis for coupling elastic responses in multi-scale processes, where an open challenge is the transfer of meaningful information between scales. PMID:29225507

Acoustic and mechanical properties of renal calculi: implications in shock wave lithotripsy.

PubMed

Chuong, C J; Zhong, P; Preminger, G M

1993-12-01

The acoustic and mechanical properties of renal calculi dictate how a stone interacts with the mechanical forces produced by shock wave lithotripsy; thus, these properties are directly related to the success of the treatment. Using an ultrasound pulse transmission technique, we measured both longitudinal and transverse (or shear) wave propagation speeds in nine groups of renal calculi with different chemical compositions. We also measured stone density using a pycnometer based on Archimedes' principle. From these measurements, we calculated wave impedance and dynamic mechanical properties of the renal stones. Calcium oxalate monohydrate and cystine stones had higher longitudinal and transverse wave speeds, wave impedances, and dynamic moduli (bulk modulus, Young's modulus, and shear modulus), suggesting that these stones are more difficult to fragment. Phosphate stones (carbonate apatite and magnesium ammonium phosphate hydrogen) were found to have lower values of these properties, suggesting they are more amenable to shock wave fragmentation. These data provide a physical explanation for the significant differences in stone fragility observed clinically.

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

PubMed Central

Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang

2016-01-01

We systematically studied the physical properties of a novel superhard (t-C3N4) and a novel hard (m-C3N4) C3N4 allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C3N4 phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C3N4 is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C3N4 and t-C3N4 both exhibit large anisotropy with respect to Poisson’s ratio, shear modulus, and Young’s modulus. Moreover, m-C3N4 is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C3N4 is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional. PMID:28773550

The effect of boron concentration on the structure and elastic properties of Ru-Ir alloys: first-principles calculations

NASA Astrophysics Data System (ADS)

Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen

2018-04-01

The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

NASA Astrophysics Data System (ADS)

Musari, A. A.; Orukombo, S. A.

2018-03-01

Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.

Polymerization Behavior and Mechanical Properties of High-Viscosity Bulk Fill and Low Shrinkage Resin Composites.

PubMed

Shibasaki, S; Takamizawa, T; Nojiri, K; Imai, A; Tsujimoto, A; Endo, H; Suzuki, S; Suda, S; Barkmeier, W W; Latta, M A; Miyazaki, M

The present study determined the mechanical properties and volumetric polymerization shrinkage of different categories of resin composite. Three high viscosity bulk fill resin composites were tested: Tetric EvoCeram Bulk Fill (TB, Ivoclar Vivadent), Filtek Bulk Fill posterior restorative (FB, 3M ESPE), and Sonic Fill (SF, Kerr Corp). Two low-shrinkage resin composites, Kalore (KL, GC Corp) and Filtek LS Posterior (LS, 3M ESPE), were used. Three conventional resin composites, Herculite Ultra (HU, Kerr Corp), Estelite ∑ Quick (EQ, Tokuyama Dental), and Filtek Supreme Ultra (SU, 3M ESPE), were used as comparison materials. Following ISO Specification 4049, six specimens for each resin composite were used to determine flexural strength, elastic modulus, and resilience. Volumetric polymerization shrinkage was determined using a water-filled dilatometer. Data were evaluated using analysis of variance followed by Tukey's honestly significant difference test (α=0.05). The flexural strength of the resin composites ranged from 115.4 to 148.1 MPa, the elastic modulus ranged from 5.6 to 13.4 GPa, and the resilience ranged from 0.70 to 1.0 MJ/m 3 . There were significant differences in flexural properties between the materials but no clear outliers. Volumetric changes as a function of time over a duration of 180 seconds depended on the type of resin composite. However, for all the resin composites, apart from LS, volumetric shrinkage began soon after the start of light irradiation, and a rapid decrease in volume during light irradiation followed by a slower decrease was observed. The low shrinkage resin composites KL and LS showed significantly lower volumetric shrinkage than the other tested materials at the measuring point of 180 seconds. In contrast, the three bulk fill resin composites showed higher volumetric change than the other resin composites. The findings from this study provide clinicians with valuable information regarding the mechanical properties and polymerization kinetics of these categories of current resin composite.

Elasticity of Pargasite Amphibole: A Hydrous Phase at Mid Lithospheric Discontinuity

NASA Astrophysics Data System (ADS)

Peng, Y.; Mookherjee, M.

2017-12-01

Mid Lithospheric Discontinuity (MLD) is characterized by a low shear wave velocity ( 3 to 10 %). In cratons, the depth of MLD varies between 80 and 100 km. The reduction of the shear wave velocity at MLD is similar to what is observed in the lithosphere-asthenosphere boundary (LAB). Such low velocity at MLD could be caused by partial melting, temperature induced grain boundary sliding, changes in the elastic anisotropy, and/or metasomatism which may lead to the formation of hydrous phases including mica and amphibole. Thus, it is clear that in order to assess the role of metasomatism at MLD, we need better constraints on the elasticity of hydrous phases. However, such elasticity data are scarce. In this study, we explore elasticity of pargasite amphibole [NaCa2(Mg4Al)(Si6Al2)O22(OH)2] using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA). We find that the pressure-volume results can be adequately described by a finite strain equation with the bulk modulus, K0 being 102 and 85 GPa for LDA and GGA respectively. We also determined the full elastic constant tensor (Cij) using the finite difference method. The bulk modulus, K0 determined from the full elastic constant tensor is 104 GPa for LDA and 87 GPa for GGA. The shear modulus, G0 determined from the full elastic constant tensor is 64 GPa for LDA and 58 GPa for GGA. The bulk and shear moduli predicted with LDA are 5 and 1 % stiffer than the recent results [1]. In contrast, the bulk and shear moduli predicted with GGA are 12 and 10 % softer compared to the recent results [1]. The full elastic constant tensor for pargasite shows significant anisotropy. For instance, LDA predicts compressional (AVP) and shear (AVS) wave anisotropy of 22 and 20 % respectively. At higher pressure, elastic moduli stiffen. However, temperature is likely to have an opposite effect on the elasticity and this remains largely unknown for pargasite. Compared to the major mantle minerals, pargasite has softer elastic constants and significant anisotropy and may explain the reduction in shear wave velocity at MLD. Reference: [1] Brown, J. M., Abramson, E. H.,2016, Phys. Earth Planet. Int., 261, 161-171. Acknowledgement: This work is supported by US NSF award EAR 1639552.

A Regev-Type Fully Homomorphic Encryption Scheme Using Modulus Switching

PubMed Central

Chen, Zhigang; Wang, Jian; Song, Xinxia

2014-01-01

A critical challenge in a fully homomorphic encryption (FHE) scheme is to manage noise. Modulus switching technique is currently the most efficient noise management technique. When using the modulus switching technique to design and implement a FHE scheme, how to choose concrete parameters is an important step, but to our best knowledge, this step has drawn very little attention to the existing FHE researches in the literature. The contributions of this paper are twofold. On one hand, we propose a function of the lower bound of dimension value in the switching techniques depending on the LWE specific security levels. On the other hand, as a case study, we modify the Brakerski FHE scheme (in Crypto 2012) by using the modulus switching technique. We recommend concrete parameter values of our proposed scheme and provide security analysis. Our result shows that the modified FHE scheme is more efficient than the original Brakerski scheme in the same security level. PMID:25093212

Elastic collapse in disordered isostatic networks

NASA Astrophysics Data System (ADS)

Moukarzel, C. F.

2012-02-01

Isostatic networks are minimally rigid and therefore have, generically, nonzero elastic moduli. Regular isostatic networks have finite moduli in the limit of large sizes. However, numerical simulations show that all elastic moduli of geometrically disordered isostatic networks go to zero with system size. This holds true for positional as well as for topological disorder. In most cases, elastic moduli decrease as inverse power laws of system size. On directed isostatic networks, however, of which the square and cubic lattices are particular cases, the decrease of the moduli is exponential with size. For these, the observed elastic weakening can be quantitatively described in terms of the multiplicative growth of stresses with system size, giving rise to bulk and shear moduli of order e-bL. The case of sphere packings, which only accept compressive contact forces, is considered separately. It is argued that these have a finite bulk modulus because of specific correlations in contact disorder, introduced by the constraint of compressivity. We discuss why their shear modulus, nevertheless, is again zero for large sizes. A quantitative model is proposed that describes the numerically measured shear modulus, both as a function of the loading angle and system size. In all cases, if a density p>0 of overconstraints is present, as when a packing is deformed by compression or when a glass is outside its isostatic composition window, all asymptotic moduli become finite. For square networks with periodic boundary conditions, these are of order \\sqrt{p} . For directed networks, elastic moduli are of order e-c/p, indicating the existence of an "isostatic length scale" of order 1/p.

The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAX phases Cr{sub 2}AX (A = Al or Ge, X = C or N): From density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Neng, E-mail: lineng@umkc.edu; Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri 64110; Mo, Yuxiang

2013-11-14

In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr{sub 2}AC (A = Al, Ge) and their hypothetical nitride counterparts Cr{sub 2}AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronicmore » and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr{sub 2}AX shows that the reflectivity is high in the visible-ultraviolet region up to ∼15 eV suggesting Cr{sub 2}AX as a promising candidate for use as a coating material. The elastic coefficients (C{sub ij}) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (η), and Pugh ratio (G/K)] of these four Cr{sub 2}AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K value or higher η.« less

Equations of state and anisotropy of Fe-Ni-Si alloys

NASA Astrophysics Data System (ADS)

Morrison, R. A.; Jackson, J. M.; Sturhahn, W.; Zhang, D.; Greenberg, E.

2017-12-01

Seismic observations provide constraints on the density, bulk sound speed, and bulk modulus of Earth's inner core, and x-ray diffraction (XRD) experiments can experimentally constrain such properties of iron alloys. The deviation of these seismically-inferred values from the properties of iron suggests the presence of light elements (e.g. Si, O, S, C, H) inside the core. While cosmochemical studies suggest Earth's core is composed primarily of iron alloyed with 5 wt% nickel, existing experimental XRD studies constraining pressure-density relations have predominantly focused on iron and iron alloyed with light elements, while neglecting the effect of nickel. In this study, we present high-precision equations of state for bcc- and hcp-structured Fe0.91Ni0.09 and Fe0.80Ni0.10Si0.10 using powder XRD at room temperature up to 167 GPa and 175 GPa, respectively. By using tungsten powder as a pressure calibrant and helium as a pressure transmitting medium, we minimize error due to pressure calibration and non-hydrostatic stresses. The results are high fidelity equations of state (EOS). By systematically comparing our findings to an established EOS of hcp-Fe [Dewaele et al. 2006], we constrain the effect of nickel and silicon on the density, bulk sound speed, and bulk modulus of iron alloys, which is a critical step towards constraining the inner core's composition. We find that for iron alloys, high quality ambient temperature EOSs can dramatically improve the extrapolated high temperature equations of state to inner core conditions. By combining seismic observations and their associated uncertainties with our data and existing Fe light-element-alloy EOSs, we estimate their densities, bulk moduli, and bulk sound speeds at inner core conditions and propose an experimentally and seismologically consistent range of inner core compositions. Additionally, we obtain an unprecedented constraint on the effect of nickel and silicon on the axial ratio of iron alloys. Nickel has a measurably distinct effect on the c/a axial ratio of iron, as does alloying iron-nickel with silicon. We investigate the relationship between the c/a axial ratio and elastic anisotropy of iron alloys and discuss the implications for inner core seismic anisotropy.

MnNiO 3 revisited with modern theoretical and experimental methods

DOE PAGES

Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael; ...

2017-11-03

MnNiO 3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Montemore » Carlo study of the bulk properties of MnNiO 3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å 3, which compares well to the experimental value of 94.4 Å 3. A bulk modulus of 217 GPa is predicted for MnNiO 3. As a result, we rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO 3.« less

Influence of isotopic disorder on solid state amorphization and polyamorphism in solid H2O -D2O solutions

NASA Astrophysics Data System (ADS)

Gromnitskaya, E. L.; Danilov, I. V.; Lyapin, A. G.; Brazhkin, V. V.

2015-10-01

We present a low-temperature and high-pressure ultrasonic study of elastic properties of isotopic H2O-D2O solid solutions, comparing their properties with those of the isotopically pure H2O and D2O ices. Measurements were carried out for solid state amorphization (SSA) from 1h to high-density amorphous (HDA) ice upon compression up to 1.8 GPa at 77 K and for the temperature-induced (77 -190 K ) u-HDA (unrelaxed HDA) → e-HDA (expanded HDA) → low-density amorphous (LDA )→1 c cascade of ice transformations near room pressure. There are many similarities in the elasticity behaviour of H2O ,D2O , and H2O-D2O solid solutions, including the softening of the shear elastic modulus as a precursor of SSA and the HDA →LDA transition. We have found significant isotopic effects during H/D substitution, including elastic softening of H2O -D2O solid solutions with respect to the isotopically pure ices in the case of the bulk moduli of ices 1c and 1h and for both bulk and shear elastic moduli of HDA ice at high pressures (>1 GPa ) . This softening is related to the configurational isotopic disorder in the solid solutions. At low pressures, the isotope concentration dependence of the elastic moduli of u-HDA ice changes remarkably and becomes monotonic with pronounced change of the bulk modulus (≈20 %) .

MnNiO 3 revisited with modern theoretical and experimental methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael

MnNiO 3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Montemore » Carlo study of the bulk properties of MnNiO 3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å 3, which compares well to the experimental value of 94.4 Å 3. A bulk modulus of 217 GPa is predicted for MnNiO 3. As a result, we rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO 3.« less

Elastic moduli in nano-size samples of amorphous solids: System size dependence

NASA Astrophysics Data System (ADS)

Cohen, Yossi; Procaccia, Itamar

2012-08-01

This letter is motivated by some recent experiments on pan-cake-shaped nano-samples of metallic glass that indicate a decline in the measured shear modulus upon decreasing the sample radius. Similar measurements on crystalline samples of the same dimensions showed a much more modest change. In this letter we offer a theory of this phenomenon; we argue that such results are generically expected for any amorphous solid, with the main effect being related to the increased contribution of surfaces with respect to the bulk when the samples get smaller. We employ exact relations between the shear modulus and the eigenvalues of the system's Hessian matrix to explore the role of surface modes in affecting the elastic moduli.

Cone penetrometer equipped with piezoelectric sensors for measurement of soil stiffness in highway pavement : executive summary report.

DOT National Transportation Integrated Search

2005-11-01

The stiffness (elastic modulus and shear modulus) and Poissons ratio of the base and : sublayers are important parameters in the design and quality assurance during construction of : highway pavements. During and after the construction of a paveme...

Comparative evaluation of subgrade resilient modulus from non-destructive, in-situ, and laboratory methods : technical summary report.

DOT National Transportation Integrated Search

2008-09-01

The Resilient Modulus (Mr) of pavement materials and subgrades is an important input : parameter for the design of pavement structures. The Repeated Loading Triaxial (RLT) test : typically determines Mr. However, the RLT test requires well trained pe...

Influence of Size on the Microstructure and Mechanical Properties of an AISI 304L Stainless Steel—A Comparison between Bulk and Fibers

PubMed Central

Baldenebro-Lopez, Francisco J.; Gomez-Esparza, Cynthia D.; Corral-Higuera, Ramon; Arredondo-Rea, Susana P.; Pellegrini-Cervantes, Manuel J.; Ledezma-Sillas, Jose E.; Martinez-Sanchez, Roberto; Herrera-Ramirez, Jose M.

2015-01-01

In this work, the mechanical properties and microstructural features of an AISI 304L stainless steel in two presentations, bulk and fibers, were systematically studied in order to establish the relationship among microstructure, mechanical properties, manufacturing process and effect on sample size. The microstructure was analyzed by XRD, SEM and TEM techniques. The strength, Young’s modulus and elongation of the samples were determined by tensile tests, while the hardness was measured by Vickers microhardness and nanoindentation tests. The materials have been observed to possess different mechanical and microstructural properties, which are compared and discussed. PMID:28787949

X-ray-diffraction study of californium metal to 16 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, J.R.; Benedict, U.; Dufour, C.

1983-01-01

The first series of measurements to determine the structural behavior of californium (Cf) metal under pressure has been carried out. The initial dhcp structure transformed sluggishly with increasing pressure to a fcc structure. A bulk modulus of 50(5) GPa was derived for dhcp Cf metal from the relative volume (V/V/sub 0/) data to 10 GPa.

Elastic moduli of δ-Pu 239 reveal aging in real time

DOE PAGES

Maiorov, Boris; Betts, Jonathan B.; Söderlind, Per; ...

2017-03-28

We study the time evolution (aging) of the elastic moduli of an eight-year-old polycrystalline δ- Pu 2.0 at % Ga alloy (δ-Pu:Ga ) from 295K to nearly 500K in real time using Resonant Ultrasound Spectroscopy (RUS). After 8 years of aging at 295K, the bulk and shear moduli increase at a normalized rate of 0.2%/year and 0.6%/year respectively. As the temperature is raised, two time dependences are observed, an exponential one of about a week, followed by a linear one (constant rate). The linear rate is thermally activated with an activation energy of 0.33+0.06 eV. Above 420K a qualitative changemore » in the time evolution is observed; the bulk modulus decreases with time while the shear modulus continues to stiffen. No change is observed as the α-β transition temperature is crossed as would be expected if a decomposition of δ-Pu:Ga to α-Pu and Pu 3Ga occurred over the temperature range studied. Our results indicate that the main mechanism of aging is creation of defects that are partially annealed starting at T = 420 K.« less

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach.

PubMed

Kumar, E Mathan; Rajkamal, A; Thapa, Ranjit

2017-11-14

First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH 2 (110) surface. Doping at first and second layer of MgH 2 (110) has a significant role in lowering the H 2 desorption (from surface) barrier energy, whereas the doping at third layer has no impact on the barrier energy. Molecular dynamics calculations are also performed to check the bonding strength, clusterization, and system stability. We study in details about the influence of doping on dehydrogenation, considering the screening factors such as formation enthalpy, bulk modulus, and gravimetric density. Screening based approach assist in finding Al and Sc as the best possible dopant in lowering of desorption temperature, while preserving similar gravimetric density and Bulk modulus as of pure MgH 2 system. The electron localization function plot and population analysis illustrate that the bond between Dopant-Hydrogen is mainly covalent, which weaken the Mg-Hydrogen bonds. Overall we observed that Al as dopant is suitable and surface doping can help in lowering the desorption temperature. So layer dependent doping studies can help to find the best possible reversible hydride based hydrogen storage materials.

Elastic moduli of δ-Pu 239 reveal aging in real time

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maiorov, Boris; Betts, Jonathan B.; Söderlind, Per

We study the time evolution (aging) of the elastic moduli of an eight-year-old polycrystalline δ- Pu 2.0 at % Ga alloy (δ-Pu:Ga ) from 295K to nearly 500K in real time using Resonant Ultrasound Spectroscopy (RUS). After 8 years of aging at 295K, the bulk and shear moduli increase at a normalized rate of 0.2%/year and 0.6%/year respectively. As the temperature is raised, two time dependences are observed, an exponential one of about a week, followed by a linear one (constant rate). The linear rate is thermally activated with an activation energy of 0.33+0.06 eV. Above 420K a qualitative changemore » in the time evolution is observed; the bulk modulus decreases with time while the shear modulus continues to stiffen. No change is observed as the α-β transition temperature is crossed as would be expected if a decomposition of δ-Pu:Ga to α-Pu and Pu 3Ga occurred over the temperature range studied. Our results indicate that the main mechanism of aging is creation of defects that are partially annealed starting at T = 420 K.« less

Experimental observation of water saturation effects on shear wave splitting in synthetic rock with fractures aligned at oblique angles

NASA Astrophysics Data System (ADS)

Amalokwu, Kelvin; Chapman, Mark; Best, Angus I.; Sothcott, Jeremy; Minshull, Timothy A.; Li, Xiang-Yang

2015-01-01

Fractured rocks are known to exhibit seismic anisotropy and shear wave splitting (SWS). SWS is commonly used for fractured rock characterization and has been shown to be sensitive to fluid type. The presence of partial liquid/gas saturation is also known to affect the elastic properties of rocks. The combined effect of both fractures and partial liquid/gas saturation is still unknown. Using synthetic, silica-cemented sandstones with aligned penny-shaped voids, we conducted laboratory ultrasonic experiments to investigate the effect fractures aligned at an oblique angle to wave propagation would have on SWS under partial liquid/gas saturation conditions. The result for the fractured rock shows a saturation dependence which can be explained by combining a fractured rock model and a partial saturation model. At high to full water saturation values, SWS decreases as a result of the fluid bulk modulus effect on the quasi-shear wave. This bulk modulus effect is frequency dependent as a result of wave-induced fluid flow mechanisms, which would in turn lead to frequency dependent SWS. This result suggests the possible use of SWS for discriminating between full liquid saturation and partial liquid/gas saturation.

Modeling the Propagation of Shock Waves in Metals

NASA Astrophysics Data System (ADS)

Howard, W. Michael

2005-07-01

We present modeling results for the propagation of strong shock waves in metals. In particular, we use an arbitrary Lagrange Eulerian (ALE3D) code to model the propagation of strong pressure waves (P ˜300 to 400 kbars) generated with high explosives in contact with aluminum cylinders. The aluminum cylinders are assumed to be both flat-topped and have large-amplitude curved surfaces. We use 3D Lagrange mechanics. For the aluminum we use a rate-independent Steinberg-Guinan model, where the yield strength and bulk modulus depends on pressure, density and temperature. The calculation of the melt temperature is based on the Lindermann law. At melt the yield strength and bulk modulus is set to zero. The pressure is represented as a seven-term polynomial as a function of density. For the HMX-based high explosive, we use a JWL, with a program burn model that gives the correct detonation velocity and C-J pressure (P ˜ 390 kbars). For the case of the large-amplitude curved surface, we discuss the evolving shock structure in terms of the early shock propagation experiments by Sakharov. We also discuss the dependence of our results upon our material model for aluminum.

Ultrasonic velocimetry studies on different salts of chitosan: Effect of ion size.

PubMed

Mohan, C Raja; Sathya, R; Nithiananthi, P; Jayakumar, K

2017-11-01

In the present investigation, the effect of ion size on the thermodynamical properties such as ultrasonic velocity (U), adiabatic compressibility (β), acoustic impedance (Z), adiabatic bulk modulus (K s ), relaxation strength (r s ) have been obtained for the different salts of chitosan viz., formate (3.5Å), acetate (4.5Å), Succinate (5Å) and Adipate (6Å). To find the effect of ion size, the effect due to water has been removed by calculating the change in ultrasonic velocity (dU), change in adiabatic compressibility (dβ), in acoustic impedance (dZ), in adiabatic bulk modulus (dK s ), and in relaxation strength (dr s ). Space filling factor and polarizability has been obtained from the refractive index data through Lorentz-Lorentz relation. FTIR studies confirm the formation of different quaternary salts of chitosan and their size (mass) effects which has been verified with Hooke's law. All the said properties vary both with ion size and concentration of different salts of chitosan. This investigation may throw some light on better usage of chitosan in biomedical applications. The detailed results are presented and discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

Structural stability of rubble-pile asteroids

NASA Astrophysics Data System (ADS)

Sharma, Ishan

2013-03-01

Granular aggregates, like fluids, do not admit all manners of shapes and rotation rates. It is hoped that an analysis of a suspected granular asteroid’s equilibrium shape and its structural stability will help confirm its rubble-pile nature, and, perhaps, even constrain the asteroid’s material parameters. Equilibrium shapes have been analyzed in the past by several investigators (Holsapple, K.A. [2001]. Icarus 154, 432-448; Harris, A.W., Fahnestock, E.G., Pravec, P. [2009]. Icarus 199, 310-318; Sharma, I., Jenkins, J.T., Burns, J.A. [2009]. Icarus 200, 304-322). Here, we extend the classical Lagrange-Dirichlet stability theorem to the case of self-gravitating granular aggregates. This stability test is then applied to probe the stability of several near-Earth asteroids, and explore the influence of material parameters such as internal friction angle and plastic bulk modulus. Finally, we consider their structural stability to close planetary encounters. We find that it is possible for asteroids to be stable to small perturbations, but unstable to strong and/or extended perturbations as experienced during close flybys. Conversely, assuming stability in certain situations, it is possible to estimate material properties of some asteroids like, for example, 1943 Anteros.

Continuous Sound Velocity Measurements along the Shock Hugoniot Curve of Quartz

NASA Astrophysics Data System (ADS)

Li, Mu; Zhang, Shuai; Zhang, Hongping; Zhang, Gongmu; Wang, Feng; Zhao, Jianheng; Sun, Chengwei; Jeanloz, Raymond

2018-05-01

We report continuous measurements of the sound velocity along the principal Hugoniot curve of α quartz between 0.25 and 1.45 TPa, as determined from lateral release waves intersecting the shock front as a function of time in decaying-shock experiments. The measured sound velocities are lower than predicted by prior models, based on the properties of stishovite at densities below ˜7 g /cm3 , but agree with density functional theory molecular dynamics calculations and an empirical wide-regime equation of state presented here. The Grüneisen parameter calculated from the sound velocity decreases from γ ˜1 .3 at 0.25 TPa to 0.66 at 1.45 TPa. In combination with evidence for increased (configurational) specific heat and decreased bulk modulus, the values of γ suggest a high thermal expansion coefficient at ˜0. 25 - 0 .65 TPa , where SiO2 is thought to be a bonded liquid. From our measurements, dissociation of the molecular bonds persists to ˜0. 65 - 1 .0 TPa , consistent with estimates by other methods. At higher densities, the sound velocity is close to predictions from previous models, and the Grüneisen parameter approaches the ideal gas value.

Absolute measurement of the Hugoniot and sound velocity of liquid copper at multimegabar pressures

DOE PAGES

McCoy, Chad August; Knudson, Marcus David; Root, Seth

2017-11-13

Measurement of the Hugoniot and sound velocity provides information on the bulk modulus and Grüneisen parameter of a material at extreme conditions. The capability to launch multilayered (copper/aluminum) flyer plates at velocities in excess of 20 km/s with the Sandia Z accelerator has enabled high-precision sound-velocity measurements at previously inaccessible pressures. For these experiments, the sound velocity of the copper flyer must be accurately known in the multi-Mbar regime. Here we describe the development of copper as an absolutely calibrated sound-velocity standard for high-precision measurements at pressures in excess of 400 GPa. Using multilayered flyer plates, we performed absolute measurementsmore » of the Hugoniot and sound velocity of copper for pressures from 500 to 1200 GPa. These measurements enabled the determination of the Grüneisen parameter for dense liquid copper, clearly showing a density dependence above the melt transition. As a result, combined with earlier data at lower pressures, these results constrain the sound velocity as a function of pressure, enabling the use of copper as a Hugoniot and sound-velocity standard for pressures up to 1200 GPa.« less

Absolute measurement of the Hugoniot and sound velocity of liquid copper at multimegabar pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCoy, Chad August; Knudson, Marcus David; Root, Seth

Measurement of the Hugoniot and sound velocity provides information on the bulk modulus and Grüneisen parameter of a material at extreme conditions. The capability to launch multilayered (copper/aluminum) flyer plates at velocities in excess of 20 km/s with the Sandia Z accelerator has enabled high-precision sound-velocity measurements at previously inaccessible pressures. For these experiments, the sound velocity of the copper flyer must be accurately known in the multi-Mbar regime. Here we describe the development of copper as an absolutely calibrated sound-velocity standard for high-precision measurements at pressures in excess of 400 GPa. Using multilayered flyer plates, we performed absolute measurementsmore » of the Hugoniot and sound velocity of copper for pressures from 500 to 1200 GPa. These measurements enabled the determination of the Grüneisen parameter for dense liquid copper, clearly showing a density dependence above the melt transition. As a result, combined with earlier data at lower pressures, these results constrain the sound velocity as a function of pressure, enabling the use of copper as a Hugoniot and sound-velocity standard for pressures up to 1200 GPa.« less

GGA + U studies of the early actinide mononitrides and dinitrides

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-11-01

We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin-orbit coupling. The dependence of selected observables of these materials on the effective U-parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN2, which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN2 and PuN2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN2 is elastically unstable to isotropic pressure. We discovered that UN2 is thermodynamically unstable, but may be stabilized by N vacancy formation.

Thermal equation of state of (Mg 0.9Fe 0.1) 2SiO 4 olivine

NASA Astrophysics Data System (ADS)

Liu, Wei; Li, Baosheng

2006-08-01

In situ synchrotron X-ray diffraction measurements have been carried out on San Carlos olivine (Mg 0.9Fe 0.1) 2SiO 4 up to 8 GPa and 1073 K. Data analysis using the high-temperature Birch-Murnaghan (HTBM) equation of state (EoS) yields the temperature derivative of the bulk modulus (∂ KT/∂ T) P = -0.019 ± 0.002 GPa K -1. The thermal pressure (TH) approach gives αKT = 4.08 ± 0.10 × 10 -3 GPa K -1, from which (∂ KT/∂ T) P = -0.019 ± 0.001 GPa K -1 is derived. Fitting the present data to the Mie-Grüneisen-Debye (MGD) formalism, the Grüneisen parameter at ambient conditions γ0 is constrained to be 1.14 ± 0.02 with fixed volume dependence q = 1. Combining the present data with previous results on iron-bearing olivine and fitting to MGD EoS, we obtain γ0 = 1.11 ± 0.01 and q = 0.54 ± 0.36. In this study the thermoelastic parameters obtained from various approaches are in good agreement with one another and previous results.

Wideband MRE and static mechanical indentation of human liver specimen: sensitivity of viscoelastic constants to the alteration of tissue structure in hepatic fibrosis.

PubMed

Reiter, Rolf; Freise, Christian; Jöhrens, Korinna; Kamphues, Carsten; Seehofer, Daniel; Stockmann, Martin; Somasundaram, Rajan; Asbach, Patrick; Braun, Jürgen; Samani, Abbas; Sack, Ingolf

2014-05-07

Despite the success of elastography in grading hepatic fibrosis by stiffness related noninvasive markers the relationship between viscoelastic constants in the liver and tissue structure remains unclear. We therefore studied the mechanical properties of 16 human liver specimens with different degrees of fibrosis, inflammation and steatosis by wideband magnetic resonance elastography (MRE) and static indentation experiments providing the specimens׳ static Young׳s modulus (E), dynamic storage modulus (G') and dynamic loss modulus (G″). A frequency-independent shear modulus μ and a powerlaw exponent α were obtained by fitting G' and G″ using the two-parameter sprinpot model. The mechanical parameters were compared to the specimens׳ histology derived parameters such as degree of Fibrosis (F), inflammation score and fat score, amount of hydroxyproline (HYP) used for quantification of collagen, blood markers and presurgery in vivo function tests. The frequency averaged parameters G', G″ and μ were significantly correlated with F (G': R=0.762, G″: R=0.830; μ: R=0.744; all P<0.01) and HYP (G': R=0.712; G″: R=0.720; μ: R=0.731; all P<0.01). The powerlaw exponent α displayed an inverse correlation with F (R=-0.590, P=0.034) and a trend of inverse correlation with HYP (R=-0.470, P=0.089). The static Young׳s modulus E was less correlated with F (R=0.587, P=0.022) and not sensitive to HYP. Although inflammation was highly correlated with F (R=0.773, P<0.001), no interaction was discernable between inflammation and mechanical parameters measured in this study. Other histological and blood markers as well as liver function test were correlated with neither F nor the measured mechanical parameters. In conclusion, viscoelastic constants measured by wideband MRE are highly sensitive to histologically proven fibrosis. Our results suggest that, in addition to the amount of connective tissue, subtle structural changes of the viscoelastic matrix determine the sensitivity of mechanical tissue properties to hepatic fibrosis. Copyright © 2014 Elsevier Ltd. All rights reserved.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Mbolle, Augustine; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Effect of sintering temperatures on the in vitro bioactivity, molecular structure and mechanical properties of titanium/carbonated hydroxyapatite nanobiocomposites

NASA Astrophysics Data System (ADS)

Youness, Rasha A.; Taha, Mohammed A.; Ibrahim, Medhat A.

2017-12-01

Titanium-containing carbonated hydroxyapatite (Ti-CHA) nanocomposite powders, with different CHA contents, have been prepared using high-energy ball milling method. The effect of sintering temperatures, 900, 1100 and 1300 °C on molecular structure and microstructure of these samples were examined by XRD; Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM), respectively. Furthermore, their mechanical properties including hardness, longitudinal modulus, Young's modulus, shear modulus, bulk modulus and Poisson's ratio were measured by ultrasonic non-destructive technique. Moreover, bioactivity of sintered samples at different firing temperatures was assessed by immersing them in simulated body fluid at 37 ± 0.5 °C for 7 days and then, analyzed by FTIR spectroscopy. The results pointed out that increasing sintering temperature up to 1100 °C caused significant increases in densities and mechanical properties of these nanocomposite samples. However, further increase of firing temperature to 1300 °C was responsible for complete CHA decomposition and the resultant α-tricalcium (α-TCP) phase greatly affected these properties. On the contrary, better bioactivity was observed for sintered samples at 900 °C only. However, increase of sintering temperature of these samples up to 1300 °C led to severe decrease in their bioactivity due to the formation of highly soluble α-TCP phase.

High-pressure Irreversible Amorphization of La1/3NbO3

DOE Office of Scientific and Technical Information (OSTI.GOV)

I Halevy; A Hen; A Broide

2011-12-31

The crystallographic structure of La{sub 1/3}NbO{sub 3} perovskite was studied at high pressures using a diamond-anvil cell and synchrotron radiation. High-pressure energy dispersive (EDS) x-ray diffraction and high-pressure angle dispersive (ADS) x-ray diffraction revealed an irreversible amorphization at {approx}10 GPa. A large change in the bulk modulus accompanied the high-pressure amorphization.

Evaluation and Improvement of Liquid Propellant Rocket Chugging Analysis Techniques. Part 1: A One-Dimensional Analysis of Low Frequency Combustion Instability in the Fuel Preburner of the Space Shuttle Main Engine. Final Report M.S. Thesis - Aug. 1986

NASA Technical Reports Server (NTRS)

Lim, Kair Chuan

1986-01-01

Low frequency combustion instability, known as chugging, is consistently experienced during shutdown in the fuel and oxidizer preburners of the Space Shuttle Main Engines. Such problems always occur during the helium purge of the residual oxidizer from the preburner manifolds during the shutdown sequence. Possible causes and triggering mechanisms are analyzed and details in modeling the fuel preburner chug are presented. A linearized chugging model, based on the foundation of previous models, capable of predicting the chug occurrence is discussed and the predicted results are presented and compared to experimental work performed by NASA. Sensitivity parameters such as chamber pressure, fuel and oxidizer temperatures, and the effective bulk modulus of the liquid oxidizer are considered in analyzing the fuel preburner chug. The computer program CHUGTEST is utilized to generate the stability boundary for each sensitivity study and the region for stable operation is identified.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

JWL Equation of State

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menikoff, Ralph

2015-12-15

The JWL equation of state (EOS) is frequently used for the products (and sometimes reactants) of a high explosive (HE). Here we review and systematically derive important properties. The JWL EOS is of the Mie-Grueneisen form with a constant Grueneisen coefficient and a constants specific heat. It is thermodynamically consistent to specify the temperature at a reference state. However, increasing the reference state temperature restricts the EOS domain in the (V, e)-plane of phase space. The restrictions are due to the conditions that P ≥ 0, T ≥ 0, and the isothermal bulk modulus is positive. Typically, this limits themore » low temperature regime in expansion. The domain restrictions can result in the P-T equilibrium EOS of a partly burned HE failing to have a solution in some cases. For application to HE, the heat of detonation is discussed. Example JWL parameters for an HE, both products and reactions, are used to illustrate the restrictions on the domain of the EOS.« less

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Compressibility determination by electrical resistance measurement: a universal method for both crystalline and amorphous solids

NASA Astrophysics Data System (ADS)

Yan, Xiaozhi; He, Duanwei; Xu, Chao; Ren, Xiangting; Zhou, Xiaoling; Liu, Shenzuo

2012-12-01

A new method is introduced for investigating the compressibility of solids under high pressure by in situ electrical resistance measurement of a manganin wire, which is wrapped around the sample. This method does not rely on the lattice parameters measurement, and the continuous volume change of the sample versus pressure can be obtained. Therefore, it is convenient to look at the compressibility of solids, especially for the X-ray diffraction amorphous materials. The I-II and II-III phase transition of Bi accompanying with volume change of 4.5% and 3.5% has been detected using the method, respectively, while the volume change for the phase transition of Tl occurring at 3.67 GPa is determined as 0.5%. The fit of the third-order Birch-Murnaghan equation of state to our data yields a zero-pressure bulk modulus K 0=28.98±0.03 GPa for NaCl and 6.97±0.02 GPa for amorphous red phosphorus.

Vibrational and elastic properties of silicate spinels A2SiO4 (A = Mg, Fe, Ni, and Co)

NASA Astrophysics Data System (ADS)

Kushwaha, A. K.; Ma, C.-G.; Brik, M. G.; Akbudak, S.

2018-06-01

A six-parameter bond-bending force constant model is used to calculate the zone-center (Γ = 0) Raman and infrared phonon mode frequencies, elastic constants and related properties, the Debye temperatures, and sound velocities along high-symmetry directions for A2SiO4 (A = Mg, Fe, Ni, and Co) spinels. The main outcomes of the calculations are that the interactions between Si and O atoms (first-neighbor interaction) are stronger than those between A and Oatoms (A = Mg, Fe, Ni, and Co) (second-neighbor interaction). The elastic constants C11, C12, and C44 decrease in the order Mg > Fe > Ni > Co. The calculated bulk modulus, Poisson's ratio, and anisotropy decrease in the sequence Fe2SiO4 → Ni2SiO4 → Co2SiO4 → Mg2SiO4. On comparison, we find overall good agreement with the available experimental and previously calculated data.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Local lattice distortion in high-entropy alloys

NASA Astrophysics Data System (ADS)

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian

2017-07-01

The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3 d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3 d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Effect of Magnetic Inclusions on the Effective Magnetostriction of Bulk Superconductors

NASA Astrophysics Data System (ADS)

Zhao, Yufeng; Pan, Baocai; Liu, Zhiguo

2018-07-01

A simple model is presented based on the Kim-Anderson model to further investigate the dependence of the effective magnetostriction of magnetic inclusion-superconducting matrix system on both the elastic and magnetic parameters including the elastic modulus, permeability, and volume fraction. The effect of the permeability on the magnetostriction is also obtained by implementing the continuity conditions of displacement and strain at the interface between the inclusion and the matrix through the magnetostriction loop. The results indicate that a stiffer inclusion can decrease the effective magnetostriction no matter whether the inclusion is magnetic or not and a larger effective magnetostriction can be obtained by choosing the matrix with a higher permeability, which gives an explanation about why the composite made from a matrix with a high permeability but a negligibly small magnetostriction yields unexpectedly low magnetostriction. Of particular interest is that in a certain range the effective magnetostriction of composites can be enhanced until it is saturated by increasing the permeability of matrix.

Robustness in spin polarization and thermoelectricity in newly tailored Mn2-based Heusler alloys

NASA Astrophysics Data System (ADS)

Yousuf, S.; Gupta, D. C.

2018-02-01

Investigation of electronic structure, magnetism, hybridization and thermoelectricity of Mn2-based Heusler alloys within the framework of DFT simulation technique have been carried out. Through the optimized ground state parameters viz., lattice constant, total energy and bulk's modulus, electronic properties, magnetic properties and thermoelectric response of new tailored materials is reported. Mechanically stable with ductile nature and 100% spin polarization could favor their use in future spintronic materials. Thermoelectric properties are investigated through the variation of carrier concentration and temperature. Power factor analysis show a way for the selection of the optimal carrier concentration responsible for increasing their thermoelectric response with temperature. The power factor of 857.51 (966.16) × 109µW K-2 m-1 s-1 at an optimal concentration of 1018 cm-3 and temperature of 800 K for Mn2YSn (Mn2ZnSn) respectively is obtained. The Seebeck coefficient portray them as p-type materials and show a linear increase with temperature and vice versa for the carrier concentrations.

An LDA+U study of the photoemission spectra of ground state phase of americium and curium

NASA Astrophysics Data System (ADS)

Islam, Md; Ray, Asok

2009-03-01

We have investigated the photoemission spectra and other ground state properties such as equilibrium volume and bulk modulus of dhcp americium and the density of states and magnetic properties of dhcp curium using LDA+U method. Our calculations show that spin polarized americium is energetically favorable but spin degenerate configuration produces experimental quantities much better than that calculated using spin polarized configuration. The DOS calculated using LDA+U with both non-magnetic and spin polarized configurations is compared and the non-magnetic DOS is shown to be in good agreement with experimental photoemission spectra when U=4.5 eV. In spin polarized case, U is observed to increase the splitting between occupied and unoccupied bands by enhancing Stoner parameter. The results are shown to be in good agreement with that calculated using dynamical mean field theory for these two heavy actinides. For curium, exchange interaction appears to play the dominant role in its magnetic stability.

Robustness in spin polarization and thermoelectricity in newly tailored Mn2-based Heusler alloys

NASA Astrophysics Data System (ADS)

Yousuf, S.; Gupta, D. C.

2018-07-01

Investigation of electronic structure, magnetism, hybridization and thermoelectricity of Mn2-based Heusler alloys within the framework of DFT simulation technique have been carried out. Through the optimized ground state parameters viz., lattice constant, total energy and bulk's modulus, electronic properties, magnetic properties and thermoelectric response of new tailored materials is reported. Mechanically stable with ductile nature and 100% spin polarization could favor their use in future spintronic materials. Thermoelectric properties are investigated through the variation of carrier concentration and temperature. Power factor analysis show a way for the selection of the optimal carrier concentration responsible for increasing their thermoelectric response with temperature. The power factor of 857.51 (966.16) × 109µW K-2 m-1 s-1 at an optimal concentration of 1018 cm-3 and temperature of 800 K for Mn2YSn (Mn2ZnSn) respectively is obtained. The Seebeck coefficient portray them as p-type materials and show a linear increase with temperature and vice versa for the carrier concentrations.

Development of cryogenic PRD-49-1 filament-wound tanks

NASA Technical Reports Server (NTRS)

Hoggatt, J. T.

1971-01-01

A high modulus polymeric fiber was evaluated as a reinforcement for filament wound pressure vessels. Winding parameters and design data were established for the fiber with two different epoxy resin systems. Comparison was made between the performance factors of the polymeric fiber and those of S-glass and high modulus graphite vessels.

A new mechanism of biopulping : attachment of acid groups on fiber

Treesearch

William R. Kenealy; Chris Hunt; Eric Horn; Carl Houtman

2004-01-01

We analyzed the physical properties of wood chips incubated with Ceriporiopsis subvermispora and cultural parameters of biopulping incubations of Phanerochaete chrysosporium and C. subvermispora. Dynamic mechanical analyses indicated a reduction in the modulus of elasticity (MOE) and loss modulus of spruce during the time where the biopulping energy savings effect...

Characterization of Inorganic Filler Content, Mechanical Properties, and Light Transmission of Bulk-fill Resin Composites.

PubMed

Fronza, B M; Ayres, Apa; Pacheco, R R; Rueggeberg, F A; Dias, Cts; Giannini, M

The aims of this study were to characterize inorganic content (IC), light transmission (LT), biaxial flexural strength (BFS), and flexural modulus (FM) of one conventional (layered) and four bulk-fill composites at different depths. Bulk-fill composites tested were Surefil SDR flow (SDR), Filtek Bulk Fill (FBF), Tetric EvoCeram Bulk Fill (TEC), and EverX Posterior (EXP). Herculite Classic (HER) was used as a control. Energy dispersive x-ray analysis and scanning electron microscopy were used to characterize filler particle composition and morphology. The LT through different composite thicknesses (1, 2, 3, and 4 mm) was measured using a laboratory-grade spectral radiometer system (n=5). For the BFS and FM tests, sets of eight stacked composite discs (0.5-mm thick) were prepared simulating bulk filling of a 4-mm-thick increment (n=8). SDR demonstrated larger, irregular particles than those observed in TEC or HER. Filler particles in FBF were spherical, while those in EXP were composed of fiberglass strands. The LT decreased with increased composite thickness for all materials. Bulk-fill composites allowed higher LT than the HER. Furthermore, HER proved to be the unique material, having lower BFS values at deeper regions. SDR, FBF, and TEC bulk-fill composites presented reduced FM with increasing composite depth. The bulk-fill composites investigated exhibited higher LT, independent of different filler content and characteristics. Although an increase in composite thickness reduced LT, the BFS of bulk-fill composites at deeper layers was not compromised.

Influence of elastic parameters on the evolution of elasticity modulus of thin films

NASA Astrophysics Data System (ADS)

Gacem, A.; Doghmane, A.; Hadjoub, Z.; Beldi, I.; Doghmane, M.

2012-09-01

In recent years, it appears many structures in the form of thin films or multilayers, used as coatings for surface protection, or to provide materials with new properties different from those of substrates. These properties are the subject of a growing number of studies in order to produce Nano or micro structures with different degrees of quality, and cost as well as the manufacture of thin film properties more functional and more controllable. As the thicknesses are close to micrometric or nanometric scales, the modulus of elasticity are difficult to measure and experimental results are rarely published in the literature. In this context, we propose an analytical qualitative methodology to describe the influence of acoustic parameters of thin films on the evolution of elastic moduli the most used. This method is based on the determination of the acoustic signature V(z) of several thin layers deposited on different substrates, as well the information on the propagation velocity of ultrasonic waves are obtained. Thus, the dispersion curves representing the variation of the modulus of elasticity (Young and the shear), were determined. We have noticed that, according to the type of substrate (light, medium or heavy), we observed the appearance of some anomalies in curves that are generally associated with changes in the acoustic properties of each of the examined layers. We have shown that these anomalies are mainly due to the effect loading, and represent one of the fundamental parameters determining the appearance or disappearance of a phenomenon and represent one of the basic parameters determining the appearance or disappearance of phenomena. Finally, we determine the Poisson ratio of thin films in order to calculate other elastic parameters such as the compressor modulus.

Electrical conductivity of Gd doped BiFeO3-PbZrO3 composite

NASA Astrophysics Data System (ADS)

Satpathy, Santosh Kumar; Mohanty, Nilaya Kumar; Behera, Ajay Kumar; Behera, Banarji; Nayak, Pratibindhya

2013-09-01

The composite, 0.5(BiGd0.15Fe0.85O3)-0.5(PbZrO3), was synthesized using the solid-state reaction technique. The formation of the compound was confirmed by XRD with an orthorhombic structure at room temperature. The impedance parameters were studied using an impedance analyzer in a wide range of frequency (102-106 Hz) at different temperatures. The Nyquist plot suggests the contribution of bulk effect and a slight indication of grain boundary effect and the bulk resistance decreases with a rise in temperature. The presence of temperature-dependent relaxation process occurs in the material. Electrical modulus reveals the presence of the hopping mechanism in the materials. The value of exponent n, pre-factor A and σ dc were obtained by fitting ac conductivity data with Jonscher's universal power law. The activation energies calculated from the ac conductivity were found to be 0.50, 0.46, 0.44, 0.43, 0.42 and 0.38 eV at 1, 10, 50, 100, 500 kHz and 1 MHz respectively in the temperature region of 110°C-350°C. The dc conductivity was found to increase with the rise in temperature. The activation energy calculated from complex impedance plot and from the fitted Jonscher's power law are very close, which results similar type of charge carrier exist in conduction mechanism of the material.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in othermore » OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.« less

Magnetoactive Acoustic Metamaterials.

PubMed

Yu, Kunhao; Fang, Nicholas X; Huang, Guoliang; Wang, Qiming

2018-04-11

Acoustic metamaterials with negative constitutive parameters (modulus and/or mass density) have shown great potential in diverse applications ranging from sonic cloaking, abnormal refraction and superlensing, to noise canceling. In conventional acoustic metamaterials, the negative constitutive parameters are engineered via tailored structures with fixed geometries; therefore, the relationships between constitutive parameters and acoustic frequencies are typically fixed to form a 2D phase space once the structures are fabricated. Here, by means of a model system of magnetoactive lattice structures, stimuli-responsive acoustic metamaterials are demonstrated to be able to extend the 2D phase space to 3D through rapidly and repeatedly switching signs of constitutive parameters with remote magnetic fields. It is shown for the first time that effective modulus can be reversibly switched between positive and negative within controlled frequency regimes through lattice buckling modulated by theoretically predicted magnetic fields. The magnetically triggered negative-modulus and cavity-induced negative density are integrated to achieve flexible switching between single-negative and double-negative. This strategy opens promising avenues for remote, rapid, and reversible modulation of acoustic transportation, refraction, imaging, and focusing in subwavelength regimes. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural, electronic, and elastic properties of CuFeS2: first-principles study

NASA Astrophysics Data System (ADS)

Zhou, Meng; Gao, Xiang; Cheng, Yan; Chen, Xiangrong; Cai, Lingcang

2015-03-01

The structural, electronic, and elastic properties of CuFeS2 have been investigated by using the generalized gradient approximation (GGA), GGA + U (on-site Coulomb repulsion energy), the local density approximation (LDA), and the LDA + U approach in the frame of density functional theory. It is shown that when the GGA + U formalism is selected with a U value of 3 eV for the 3d state of Fe, the calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA + U calculations indicate that CuFeS2 is a semiconductor with a band gap of 0.552 eV and with a magnetic moment of 3.64 µB per Fe atom, which are well consistent with the experimental results. Combined with the density of states, the band structure characteristics of CuFeS2 have been analyzed and their origins have been specified, which reveals a hybridization existing between Fe-3d, Cu-3s, and S-3p, respectively. The charge and Mulliken population analyses indicate that CuFeS2 is a covalent crystal. Moreover, the calculated elastic constants prove that CuFeS2 is mechanically stable but anisotropic. The bulk modulus obtained from elastic constants is 87.1 GPa, which agrees well with the experimental value of 91 ± 15 GPa and better than the theoretical bulk modulus 74 GPa obtained from GGA method by Lazewski et al. The obtained shear modulus and Debye temperature are 21.0 GPa and 287 K, respectively, and the latter accords well with the available experimental value. It is expected that our work can provide useful information to further investigate CuFeS2 from both the experimental and theoretical sides.

Influence of Composition and Deformation Conditions on the Strength and Brittleness of Shale Rock

NASA Astrophysics Data System (ADS)

Rybacki, E.; Reinicke, A.; Meier, T.; Makasi, M.; Dresen, G. H.

2015-12-01

Stimulation of shale gas reservoirs by hydraulic fracturing operations aims to increase the production rate by increasing the rock surface connected to the borehole. Prospective shales are often believed to display high strength and brittleness to decrease the breakdown pressure required to (re-) initiate a fracture as well as slow healing of natural and hydraulically induced fractures to increase the lifetime of the fracture network. Laboratory deformation tests were performed on several, mainly European black shales with different mineralogical composition, porosity and maturity at ambient and elevated pressures and temperatures. Mechanical properties such as compressive strength and elastic moduli strongly depend on shale composition, porosity, water content, structural anisotropy, and on pressure (P) and temperature (T) conditions, but less on strain rate. We observed a transition from brittle to semibrittle deformation at high P-T conditions, in particular for high porosity shales. At given P-T conditions, the variation of compressive strength and Young's modulus with composition can be roughly estimated from the volumetric proportion of all components including organic matter and pores. We determined also brittleness index values based on pre-failure deformation behavior, Young's modulus and bulk composition. At low P-T conditions, where samples showed pronounced post-failure weakening, brittleness may be empirically estimated from bulk composition or Young's modulus. Similar to strength, at given P-T conditions, brittleness depends on the fraction of all components and not the amount of a specific component, e.g. clays, alone. Beside strength and brittleness, knowledge of the long term creep properties of shales is required to estimate in-situ stress anisotropy and the healing of (propped) hydraulic fractures.

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

NASA Astrophysics Data System (ADS)

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; Lane, J. Matthew D.

2018-05-01

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressure gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. These simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.

Size effects on elasticity, yielding, and fracture of silver nanowires: In situ experiments

NASA Astrophysics Data System (ADS)

Zhu, Yong; Qin, Qingquan; Xu, Feng; Fan, Fengru; Ding, Yong; Zhang, Tim; Wiley, Benjamin J.; Wang, Zhong Lin

2012-01-01

This paper reports the quantitative measurement of a full spectrum of mechanical properties of fivefold twinned silver (Ag) nanowires (NWs), including Young's modulus, yield strength, and ultimate tensile strength. In-situ tensile testing of Ag NWs with diameters between 34 and 130 nm was carried out inside a scanning electron microscope (SEM). Young's modulus, yield strength, and ultimate tensile strength all increased as the NW diameter decreased. The maximum yield strength in our tests was found to be 2.64 GPa, which is about 50 times the bulk value and close to the theoretical value of Ag in the 110 orientation. The size effect in the yield strength is mainly due to the stiffening size effect in the Young's modulus. Yield strain scales reasonably well with the NW surface area, which reveals that yielding of Ag NWs is due to dislocation nucleation from surface sources. Pronounced strain hardening was observed for most NWs in our study. The strain hardening, which has not previously been reported for NWs, is mainly attributed to the presence of internal twin boundaries.

Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1-xGexN compounds

NASA Astrophysics Data System (ADS)

Li, Guan-Nan; Chen, Zhi-Qian; Lu, Yu-Ming; Hu, Meng; Jiao, Li-Na; Zhao, Hao-Ting

2018-03-01

We perform the first-principles to systematically investigate the elastic properties, minimum thermal conductivity and anisotropy of the negative thermal expansion compounds Mn3Cu1-xGexN. The elastic constant, bulk modulus, shear modulus, Young’s modulus and Poisson ratio are calculated for all the compounds. The results of the elastic constant indicate that all the compounds are mechanically stable and the doped Ge can adjust the ductile character of the compounds. According to the values of the percent ratio of the elastic anisotropy AB, AE and AG, shear anisotropic factors A1, A2 and A3, all the Mn3Cu1-xGexN compounds are elastic anisotropy. The three-dimensional diagrams of elastic moduli in space also show that all the compounds are elastic anisotropy. In addition, the acoustic wave speed, slowness, minimum thermal conductivity and Debye temperature are also calculated. When the ratio of content for Cu and Ge arrived to 1:1, the compound has the lowest thermal conductivity and the highest Debye temperature.

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

DOE PAGES

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; ...

2018-05-04

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

Mechanical, lattice dynamical and electronic properties of CeO2 at high pressure: First-principles studies

NASA Astrophysics Data System (ADS)

Li, Mei; Jia, Huiling; Li, Xueyan; Liu, Xuejie

2016-01-01

The elastic constants (Cij), bulk modulus (B), shear modulus (G) and elastic modulus (E) of cubic fluorite CeO2 under high pressure have been studied using the plane-wave pseudopotential method based on density functional theory. The calculated results show that the mechanical properties (Cij, B, G and E) of CeO2 increase with increasing pressure, and the phase transition of CeO2 occurs beyond the pressure of 130 GPa. From the calculated phonon spectrum using Parlinsk-Li-Kawasoe method, we found that CeO2 appears imaginary frequency at 140 GPa, which indicates phase transition. The energy band, density of states and charge density of CeO2 under high pressure are calculated using GGA+U method. It is found that the high pressure makes the electron delocalization and Ce-O covalent bonding enhanced. As pressure increases, the band gap between O2p and Ce4f states near the Fermi level increases, and CeO2 nonmetallic nature promotes. The present research results in a better understanding of how CeO2 responds to compression.

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

Measurement of high temperature elastic moduli of an 18Cr-9Ni-2.95 Cu-0.58 Nb-0.1C (Wt %) austenitic stainless steel

NASA Astrophysics Data System (ADS)

Tripathy, Haraprasanna; Hajra, Raj Narayan; Sudha, C.; Raju, S.; Saibaba, Saroja

2018-04-01

The Young's modulus (E) and Shear modulus (G) of an indigenously developed 18Cr-9Ni-0.1C-2.95 Cu-0.58Nb (wt %) austenitic stainless steel has been evaluated in the temperature range 298 K to 1273 K (25 °C to 1000 °C), using Impulse excitation technique (IET). The Bulk modulus (K) and the poison's ratio have been estimated from the measured values of E and G. It is observed that the elastic constants (E, G and K) are found to decrease in a nonlinear fashion with increase in temperature. The Cu precipitation is found to influence the elastic moduli of the steel in the cooling cycle. The observed elastic moduli are fitted to 3rd order polynomial equations in order to describe the temperature dependence of E, G, K moduli in the temperature range 298-1273 K (25 °C to 1000 °C). The room temperature values of E,G and K moduli is found to be 207, 82 and 145 GPa respectively for the present steel.

Static and vibrational properties of equiatomic Na-based binary alloys

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2007-09-01

The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na0.5Li0.5, Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C11, C12, C44, C12 C44, C12/C44 and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus (C‧), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.

Equations of state and pressure dependence of bulk modulus for aggregated diamond nanorods

NASA Astrophysics Data System (ADS)

Patel, G. R.; Thakar, N. A.; Pandya, T. C.

2018-04-01

In the present paper study of the high pressure behaviour of aggregated diamond nanorods (ADNRs) and diamond have been carried out. A comparative study of different equations of state is discussed to understand the high pressure behaviour of diamond and the aggregated diamond nanorods. In the present study the usual Tait's equation of state has been modified to predict the high pressure behaviour of carbon material ADNRs and diamond. The results obtained in the present study are compared with available experimental evidences. Bulk moduli as a function of pressure are also computed for ADNRs and natural diamond in the light of recent investigations. Present study reveals that ADNRs are less compressible than diamond.

Nonlocal description of sound propagation through an array of Helmholtz resonators

NASA Astrophysics Data System (ADS)

Nemati, Navid; Kumar, Anshuman; Lafarge, Denis; Fang, Nicholas X.

2015-12-01

A generalized macroscopic nonlocal theory of sound propagation in rigid-framed porous media saturated with a viscothermal fluid has been recently proposed, which takes into account both temporal and spatial dispersion. Here, we consider applying this theory, which enables the description of resonance effects, to the case of sound propagation through an array of Helmholtz resonators whose unusual metamaterial properties, such as negative bulk moduli, have been experimentally demonstrated. Three different calculations are performed, validating the results of the nonlocal theory, related to the frequency-dependent Bloch wavenumber and bulk modulus of the first normal mode, for 1D propagation in 2D or 3D periodic structures. xml:lang="fr"

Reactive Ball Milling to Fabricate Nanocrystalline Titanium Nitride Powders and Their Subsequent Consolidation Using SPS

NASA Astrophysics Data System (ADS)

El-Eskandarany, M. Sherif

2017-05-01

The room-temperature reactive ball milling (RBM) approach was employed to synthesize nanostructured fcc-titanium nitride (TiN) powders, starting from milling hcp-titanium (Ti) powders under 10 bar of a nitrogen gas atmosphere, using a roller mill. During the first and intermediate stage of milling, the agglomerated Ti powders were continuously disintegrated into smaller particles with fresh surfaces. Increasing the RBM time led to an increase in the active-fresh surfaces of Ti, resulting increasing of the mole fraction of TiN against unreacted hcp-Ti. Toward the end of the RBM time (20 h), ultrafine spherical powder (with particles 0.5 μm in diameter) of the fcc-TiN phase was obtained, composed of nanocrystalline grains with an average diameter of 8 nm. The samples obtained after different stages of RBM time were consolidated under vacuum at 1600 °C into cylindrical bulk compacts of 20 mm diameter, using spark plasma sintering technique. These compacts that maintained their nanocrystalline characteristics with an average grain size of 56 nm in diameter, possessed high relative density (above 99% of the theoretical density). The Vickers hardness of the as-consolidated TiN was measured and found to be 22.9 GPa. The modulus of elasticity and shear modulus of bulk TiN were measured by a nondestructive test and found to be 384 and 189 GPa, respectively. In addition, the coefficient of friction of the end-product TiN bulk sample was measured and found to be 0.35.

Mechanical properties of tantalum-based ceramic coatings for biomedical applications

NASA Astrophysics Data System (ADS)

Donkov, N.; Walkowicz, J.; Zavaleyev, V.; Zykova, A.; Safonov, V.; Dudin, S.; Yakovin, S.

2018-03-01

The properties were studied of Ta, Ta2O5 and Ta/Ta2O5 coatings deposited by reactive magnetron sputtering on stainless steel (AISI 316) substrates. The compositional, structural and morphological parameters of the coatings were investigated by means of X-ray photoemission spectroscopy (XPS), energy dispersive X-ray (EDX) spectroscopy, and scanning electron microscopy (SEM). The roughness parameters, adhesion strength, hardness, elastic modulus, and H/E ratio were evaluated by standard techniques. The hardness parameters of the Ta2O5 and Ta/Ta2O5 coatings increased in comparison with pure Ta films, while the relatively low Young’s modulus was related to high elastic recovery and high resistance to cracking. The tantalum-based coatings possessed good biomechanical parameters for advanced implant and stent applications.