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.

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.

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.

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

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 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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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).

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.

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

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.

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.

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.

Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Valsakumar, M. C.

2017-11-01

This work intents to put forth the results of a classical molecular dynamics study to investigate the temperature dependent elastic constants of monolayer hexagonal boron nitride (h-BN) between 100 and 1000 K for the first time using strain fluctuation method. The temperature dependence of out-of-plane fluctuations (ripples) is quantified and is explained using continuum theory of membranes. At low temperatures, negative in-plane thermal expansion is observed and at high temperatures, a transition to positive thermal expansion has been observed due to the presence of thermally excited ripples. The decrease of Young's modulus, bulk modulus, shear modulus and Poisson's ratio with increase in temperature has been analyzed. The thermal rippling in h-BN leads to strong anharmonic behaviour that causes large deviation from the isotropic elasticity. A detailed study shows that the strong thermal rippling in large systems is also responsible for the softening of elastic constants in h-BN. From the determined values of elastic constants and elastic moduli, it has been elucidated that 2D h-BN sheets meet the Born's mechanical stability criterion in the investigated temperature range. The variation of longitudinal and shear velocities with temperature is also calculated from the computed values of elastic constants and elastic moduli.

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.

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

Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys

NASA Astrophysics Data System (ADS)

Tamer, M.

2016-06-01

Structural, optical and electronic properties and elastic constants of Cd1-x-yZnx HgyTe alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

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.

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.

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.

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.

Three-body interactions and the elastic constants of hcp solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

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.

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

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.

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.

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.

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

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

Tamer, M., E-mail: mehmet.tamer@zirve.edu.tr

2016-06-15

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

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 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.

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.

Chairside CAD/CAM materials. Part 1: Measurement of elastic constants and microstructural characterization.

PubMed

Belli, Renan; Wendler, Michael; de Ligny, Dominique; Cicconi, Maria Rita; Petschelt, Anselm; Peterlik, Herwig; Lohbauer, Ulrich

2017-01-01

A deeper understanding of the mechanical behavior of dental restorative materials requires an insight into the materials elastic constants and microstructure. Here we aim to use complementary methodologies to thoroughly characterize chairside CAD/CAM materials and discuss the benefits and limitations of different analytical strategies. Eight commercial CAM/CAM materials, ranging from polycrystalline zirconia (e.max ZirCAD, Ivoclar-Vivadent), reinforced glasses (Vitablocs Mark II, VITA; Empress CAD, Ivoclar-Vivadent) and glass-ceramics (e.max CAD, Ivoclar-Vivadent; Suprinity, VITA; Celtra Duo, Dentsply) to hybrid materials (Enamic, VITA; Lava Ultimate, 3M ESPE) have been selected. Elastic constants were evaluated using three methods: Resonant Ultrasound Spectroscopy (RUS), Resonant Beam Technique (RBT) and Ultrasonic Pulse-Echo (PE). The microstructures were characterized using Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDX), Raman Spectroscopy and X-ray Diffraction (XRD). Young's modulus (E), Shear modulus (G), Bulk modulus (B) and Poisson's ratio (ν) were obtained for each material. E and ν reached values ranging from 10.9 (Lava Ultimate) to 201.4 (e.max ZirCAD) and 0.173 (Empress CAD) to 0.47 (Lava Ultimate), respectively. RUS showed to be the most complex and reliable method, while the PE method the easiest to perform but most unreliable. All dynamic methods have shown limitations in measuring the elastic constants of materials showing high damping behavior (hybrid materials). SEM images, Raman spectra and XRD patterns were made available for each material, showing to be complementary tools in the characterization of their crystal phases. Here different methodologies are compared for the measurement of elastic constants and microstructural characterization of CAD/CAM restorative materials. The elastic properties and crystal phases of eight materials are herein fully characterized. Copyright © 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Mechanical properties of nano and bulk Fe pillars using molecular dynamics and dislocation dynamics simulation

NASA Astrophysics Data System (ADS)

Nath, S. K. Deb

2017-10-01

Using molecular dynamics simulation, tension and bending tests of a Fe nanopillar are carried out to obtain its Young's modulus and yield strength. Then the comparative study of Young's modulus and yield strength of a Fe nanopillar under bending and tension are carried out varying its diameter in the range of diameter 1-15nm. We find out the reasons why bending Young's modulus and yield strength of a Fe nanopillar are higher than those of tension Young's modulus and yield strength of a Fe nanopillar. Using the mobility parameters of bulk Fe from the experimental study [N. Urabe and J. Weertman, Materials Science and Engineering 18, 41 (1975)], its temperature dependent stress-strain relationship, yield strength and strain hardening modulus are obtained from the dislocation dynamics simulations. Strain rate dependent yield strength and strain hardening modulus of bulk Fe pillars under tension are studied. Temperature dependent creep behaviors of bulk Fe pillars under tension are also studied. To verify the soundness of the present dislocation dynamics studies of the mechanical properties of bulk Fe pillars under tension, the stress vs. strain relationship and dislocation density vs. strain of bulk Fe pillars obtained by us are compared with the published results obtained by S. Queyreau, G. Monnet, and B. Devincre, International Journal of Plasticity 25, 361 (2009).

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.

Bulk modulus of two-dimensional liquid dusty plasmas and its application

NASA Astrophysics Data System (ADS)

Li, Wei; Lin, Wei; Feng, Yan

2017-04-01

From the recently obtained equation of state [Feng et al., J. Phys. D: Appl. Phys. 49, 235203 (2016) and Feng et al., Phys. Plasmas 23, 093705 (2016); Erratum 23, 119904 (2016)], the bulk modulus of elasticity K of 2D liquid dusty plasmas is analytically derived as the expression of the temperature and the screening parameter. Exact values of the obtained bulk modulus of elasticity K are reported and also plotted in the 2D plane of the temperature and the screening parameter. As the temperature and the screening parameter change, the variation trend of K is reported and the corresponding interpretation is suggested. It has been demonstrated that the obtained bulk modulus of elasticity K can be used to predict the longitudinal sound speed, which agrees well with previous studies.

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

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.

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

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).

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

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

Effect of bulk modulus on deformation of the brain under rotational accelerations

NASA Astrophysics Data System (ADS)

Ganpule, S.; Daphalapurkar, N. P.; Cetingul, M. P.; Ramesh, K. T.

2018-01-01

Traumatic brain injury such as that developed as a consequence of blast is a complex injury with a broad range of symptoms and disabilities. Computational models of brain biomechanics hold promise for illuminating the mechanics of traumatic brain injury and for developing preventive devices. However, reliable material parameters are needed for models to be predictive. Unfortunately, the properties of human brain tissue are difficult to measure, and the bulk modulus of brain tissue in particular is not well characterized. Thus, a wide range of bulk modulus values are used in computational models of brain biomechanics, spanning up to three orders of magnitude in the differences between values. However, the sensitivity of these variations on computational predictions is not known. In this work, we study the sensitivity of a 3D computational human head model to various bulk modulus values. A subject-specific human head model was constructed from T1-weighted MRI images at 2-mm3 voxel resolution. Diffusion tensor imaging provided data on spatial distribution and orientation of axonal fiber bundles for modeling white matter anisotropy. Non-injurious, full-field brain deformations in a human volunteer were used to assess the simulated predictions. The comparison suggests that a bulk modulus value on the order of GPa gives the best agreement with experimentally measured in vivo deformations in the human brain. Further, simulations of injurious loading suggest that bulk modulus values on the order of GPa provide the closest match with the clinical findings in terms of predicated injured regions and extent of injury.

From chemistry to mechanics: bulk modulus evolution of Li-Si and Li-Sn alloys via the metallic electronegativity scale.

PubMed

Li, Keyan; Xie, Hui; Liu, Jun; Ma, Zengsheng; Zhou, Yichun; Xue, Dongfeng

2013-10-28

Toward engineering high performance anode alloys for Li-ion batteries, we proposed a useful method to quantitatively estimate the bulk modulus of binary alloys in terms of metallic electronegativity (EN), alloy composition and formula volume. On the basis of our proposed potential viewpoint, EN as a fundamental chemistry concept can be extended to be an important physical parameter to characterize the mechanical performance of Li-Si and Li-Sn alloys as anode materials for Li-ion batteries. The bulk modulus of binary alloys is linearly proportional to the combination of average metallic EN and atomic density of alloys. We calculated the bulk moduli of Li-Si and Li-Sn alloys with different Li concentrations, which can agree well with the reported data. The bulk modulus of Li-Si and Li-Sn alloys decreases with increasing Li concentration, leading to the elastic softening of the alloys, which is essentially caused by the decreased strength of constituent chemical bonds in alloys from the viewpoint of EN. This work provides a deep understanding of mechanical failure of Si and Sn anodes for Li-ion batteries, and permits the prediction of the composition dependent bulk modulus of various lithiated alloys on the basis of chemical formula, metallic EN and cell volume (or alloy density), with no structural details required.

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.

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.

The Influence of Pore Size on the Indentation Behavior of Metallic Nanoporous Materials: A Molecular Dynamics Study

PubMed Central

Esqué-de los Ojos, Daniel; Pellicer, Eva; Sort, Jordi

2016-01-01

In general, the influence of pore size is not considered when determining the Young’s modulus of nanoporous materials. Here, we demonstrate that the pore size needs to be taken into account to properly assess the mechanical properties of these materials. Molecular dynamics simulations of spherical indentation experiments on single crystalline nanoporous Cu have been undertaken in systems with: (i) a constant degree of porosity and variable pore diameter; and (ii) a constant pore diameter and variable porosity degree. The classical Gibson and Ashby expression relating Young’s modulus with the relative density of the nanoporous metal is modified to include the influence of the pore size. The simulations reveal that, for a fixed porosity degree, the mechanical behavior of materials with smaller pores differs more significantly from the behavior of the bulk, fully dense counterpart. This effect is ascribed to the increase of the overall surface area as the pore size is reduced, together with the reduced coordination number of the atoms located at the pores edges. PMID:28773476

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.

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

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.

Mechanical behavior, electronic and phonon properties of ZrB12 under pressure

NASA Astrophysics Data System (ADS)

Li, Xiao-Hong; Yong, Yong-Liang; Cui, Hong-Ling; Zhang, Rui-Zhou

2018-06-01

The mechanical, phonon and electronic properties of ZrB12 under pressure are investigated by first-principles calculations. The research shows that ZrB12 is mechanically and dynamically stable up to 100 GPa. The elastic constants, bulk modulus B, shear modulus G, hardness Hv, B/G ratio, Debye temperature under different pressures are systematically investigated. The calculation of electronic properties shows that ZrB12 has metallic character. The Zr-d states dominate the DOS at the Fermi level, and the total DOS and PDOS change slightly with the increasing pressure. DOS (Ef) first decreases, then increases with the increasing pressure. At 50 GPa, ZrB12 has less electron carriers. The analysis of electron localization function shows that the strong B-B and Zr-B covalent bonds may be responsible for the high hardness and stability.

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.

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.

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.

Performance of journal bearings with semi-compressible fluids

NASA Technical Reports Server (NTRS)

Carpino, M.; Peng, J.-P.

1991-01-01

Cryogenic fluids in isothermal rigid surface and foil type journal bearings can sometimes be treated as semicompressible fluids. In these applications, the fluid density is a function of the pressure. At low pressures, the fluids can change from a liquid to a saturated liquid-vapor phase. The performance of a rigid surface journal bearing with an idealized semicompressible fluid is discussed. Pressure solutions are based upon a Reynolds equation which includes the effects of a compressibility via the bulk modulus of the fluid. Results are contrasted with the performance of isothermal constant property incompressible fluids.

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

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.

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.

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

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.

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.

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.

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.

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

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

Lawrence, Samantha K.; Somerday, Brian P.; Ingraham, Mathew Duffy

Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases ~22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases ~20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yieldingmore » in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.« less

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

DOE PAGES

Lawrence, Samantha K.; Somerday, Brian P.; Ingraham, Mathew Duffy; ...

2018-04-11

Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases ~22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases ~20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yieldingmore » in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.« less

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.

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

NASA Astrophysics Data System (ADS)

Lawrence, S. K.; Somerday, B. P.; Ingraham, M. D.; Bahr, D. F.

2018-04-01

Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases 22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases 20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yielding in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal a direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.

[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.

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

Measurements of unjacketed moduli of porous rock

NASA Astrophysics Data System (ADS)

Tarokh, A.; Makhnenko, R. Y.; Labuz, J.

2017-12-01

Coupling of stress and pore pressure appears in a number of applications dealing with subsurface (sedimentary) rock, including petroleum exploration and waste storage. Poroelastic analyses consider the compressibility of the solid constituents forming the rock, and often times solid bulk modulus Ks is assumed to be the same as the dominant mineral bulk modulus. In fact, there are two different parameters describing solid compressibility of a porous rock: the unjacketed bulk modulus Ks' and the unjacketed pore modulus Ks". Experimental techniques are developed to measure the two poroelastic parameters of fluid-saturated porous rock under the unjacketed condition. In an unjacketed experiment, the rock without a membrane is loaded by the fluid in a pressure vessel. The confining fluid permeates the connected pore space throughout the interior of the rock. Therefore, changes in mean stress P will produce equal changes in pore pressure p, i.e. ΔP = Δp. The test can also be performed with a jacketed rock specimen by applying equal increments of mean stress and pore pressure. The unjacketed bulk modulus, Ks', is obtained by measuring the bulk strain with resistive strain gages. The unjacketed pore modulus, Ks", the pore volume counterpart to Ks', is a measure of the change in pore pressure per unit pore volume strain under the unjacketed condition. Several indirect estimates of Ks" have been reported but limitations of these approaches do not provide an accurate value. We present direct measurements of Ks" with detailed calibration on the system volumetric response. The results indicate that for Dunnville sandstone Ks' and Ks" are equal while for Berea sandstone, a difference between the two moduli exists, which is explained by the presence of non-connected pores. The experiments also strongly suggest that both Ks' and Ks" are independent of effective stress.

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.

A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca5(PO4)3F) and Lithium Disilicate (Li2Si2O5) Components Forming Dental Glass-Ceramics: First Principles Study

NASA Astrophysics Data System (ADS)

Biskri, Z. E.; Rached, H.; Bouchear, M.; Rached, D.; Aida, M. S.

2016-10-01

The aim of this paper is a comparative study of structural stability and mechanical and optical properties of fluorapatite (FA) (Ca5(PO4)3F) and lithium disilicate (LD) (Li2Si2O5), using the first principles pseudopotential method based on density functional theory (DFT) within the generalized gradient approximation (GGA). The stability of fluorapatite and lithium disilicate compounds has been evaluated on the basis of their formation enthalpies. The results show that fluorapatite is more energetically stable than lithium disilicate. The independent elastic constants and related mechanical properties, including bulk modulus ( B), shear modulus ( G), Young's modulus ( E) and Poisson's ratio ( ν) as well as the Vickers hardness ( H v), have been calculated for fluorapatite compound and compared with other theoretical and experimental results. The obtained values of the shear modulus, Young's modulus and Vickers hardness are smaller in comparison with those of lithium disilicate compound, implying that lithium disilicate is more rigid than fluorapatite. The brittle and ductile properties were also discussed using B/ G ratio and Poisson's ratio. Optical properties such as refractive index n( ω), extinction coefficient k( ω), absorption coefficient α( ω) and optical reflectivity R( ω) have been determined from the calculations of the complex dielectric function ɛ( ω), and interpreted on the basis of the electronic structures of both compounds. The calculated values of static dielectric constant ɛ 1(0) and static refractive index n(0) show that the Li2Si2O5 compound has larger values compared to those of the Ca5(PO4)3F compound. The results of the extinction coefficient show that Li2Si2O5 compound exhibits a much stronger ultraviolet absorption. According to the absorption and reflectivity spectra, we inferred that both compounds are theoretically the best visible and infrared transparent materials.

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

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.

New dielectric elastomers with improved properties for energy harvesting and actuation

NASA Astrophysics Data System (ADS)

Stiubianu, George; Bele, Adrian; Tugui, Codrin; Musteata, Valentina

2015-02-01

New materials with large value for dielectric constant were obtained by using siloxane and chemically modified lignin. The modified lignin does not act as a stiffening filler material for the siloxane but acts as bulk filler, preserving the softness and low value of Young's modulus specific for silicones. The measured values for dielectric constant compare positively with the ones for previously tested dielectric elastomers based on siloxane rubber or acrylic rubber loaded with ceramic nanoparticles. The new materials use the well-known silicone chemistry and lignin which is available worldwide in large amounts as a by-product of pulp and paper industry, making its manufacturing affordable. The prepared dielectric elastomers were tested for possible applications for wave, wind and kinetic body motion energy harvesting. Siloxane, lignin, dielectric

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

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.

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.

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.

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

NASA Astrophysics Data System (ADS)

Rahman, Gul; Gee Kim, In; Bhadeshia, H. K. D. H.

2012-03-01

The effects of magnetism on the Bain transformation of α-phase FeNi systems are investigated by using the full potential linearized augmented plane wave method based on the generalized gradient approximation. We found that Ni impurity in bcc Fe increases the lattice constant in the ferromagnetic (FM) states, but not in the nonmagnetic (NM) states. The shear modulus, G, and Young's modulus, E, of bcc Fe are also increased by raising the concentration of nickel. All the compositions considered show high shear anisotropy, and the ratio of the bulk to shear modulus is greater than 1.75, implying ductility. The mean sound velocities in the [100] directions are greater than in the [110] directions. The Bain transformation, which is a component of martensitic transformation, has also been studied to reveal that NixFe1-x alloys are elastically unstable in the NM states, but not so in the FM states. The electronic structures explain these results in terms of the density of states at the Fermi level. It is evident that magnetism cannot be neglected when dealing with the Bain transformation in iron and its alloys.

First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

NASA Astrophysics Data System (ADS)

Sun, Dongqiang; Wang, Yongxin; Zhang, Xinyi; Zhang, Minyu; Niu, Yanfei

2016-12-01

First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ‧ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the best, followed by θ‧ and θ″. In addition, due to the highest bulk modulus, shear modulus and Young's modulus, θ possesses the best reinforcement effect in precipitation hardening process considered only from mechanical properties of perfect crystal. According to the values of B/G, Poisson's ratio and C11-C12, θ‧ has the worst ductility, while θ″ has the best ductility, the ductility of θ is in the middle. The ideal tensile strength of θ″, θ‧ and θ calculated along [100] and [001] directions are 20.87 GPa, 23.11 GPa and 24.70 GPa respectively. The analysis of electronic structure suggests that three precipitations all exhibit metallic character, and number of bonding electrons and bonding strength are the nature of different thermodynamic and elastic properties for θ″, θ‧ and θ.

Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

NASA Astrophysics Data System (ADS)

Mei, Hua Yue; Pang, Yong; Liu, Ding Yu; Cheng, Nanpu; Zheng, Shaohui; Song, Qunliang; Wang, Min

2018-07-01

A new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which belongs to P3121 space group, is theoretically investigated. Electronic structures, mechanic properties, phonon spectra and other properties were calculated by using first-principles based on density functional theory (DFT). The elastic constants reveal that TBN is mechanically stable. Furthermore, phonon dispersion indicates that TBN is dynamically stable. The calculated bulk modulus and shear modulus of TBN are 323 and 342 GPa, respectively. The calculated Young's modulus are Ex = Ey = 760 GPa, Ez = 959 GPa, indicating that TBN is a super-hard and brittle material. The universal anisotropy index, which is only 0.296, shows its weak anisotropy. Band structure states clearly that TBN is an indirect semiconductor with a band gap of 3.87 eV. The valence bands are mainly composed of N 2p states, and the conduction bands are mainly contributed by B 2p states. Simulated X-ray diffraction patterns (XRD) and Raman spectra were also provided for future experimental characterizations. Due to its band gap and super-hard properties, TBN may possess potential in super-hard, optical and electronic applications.

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.

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.

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.

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

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.

High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Kumar, Ravhi S.; Cornelius, A. L.; Nicol, M. F.; Svane, A.; Delin, A.; Johansson, B.

2007-07-01

The high-pressure structural behavior of the fluoroperovskite KMgF3 is investigated by theory and experiment. Density functional calculations were performed within the local density approximation and the generalized gradient approximation for exchange and correlation effects, as implemented within the full-potential linear muffin-tin orbital method. In situ high-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 40GPa using synchrotron radiation. We find that the cubic Pm3¯m crystal symmetry persists throughout the pressure range studied. The calculated ground state properties—the equilibrium lattice constant, bulk modulus, and elastic constants—are in good agreement with experimental results. By analyzing the ratio between the bulk and shear moduli, we conclude that KMgF3 is brittle in nature. Under ambient conditions, KMgF3 is found to be an indirect gap insulator, with the gap increasing under pressure.

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

Nanomechanics of biocompatible hollow thin-shell polymer microspheres.

PubMed

Glynos, Emmanouil; Koutsos, Vasileios; McDicken, W Norman; Moran, Carmel M; Pye, Stephen D; Ross, James A; Sboros, Vassilis

2009-07-07

The nanomechanical properties of biocompatible thin-shell hollow polymer microspheres with approximately constant ratio of shell thickness to microsphere diameter were measured by nanocompression tests in aqueous conditions. These microspheres encapsulate an inert gas and are used as ultrasound contrast agents by releasing free microbubbles in the presence of an ultrasound field as a result of free gas leakage from the shell. The tests were performed using an atomic force microscope (AFM) employing the force-distance curve technique. An optical microscope, on which the AFM was mounted, was used to guide the positioning of tipless cantilevers on top of individual microspheres. We performed a systematic study using several cantilevers with spring constants varying from 0.08 to 2.3 N/m on a population of microspheres with diameters from about 2 to 6 microm. The use of several cantilevers with various spring constants allowed a systematic study of the mechanical properties of the microsphere thin shell at different regimes of force and deformation. Using thin-shell mechanics theory for small deformations, the Young's modulus of the thin wall material was estimated and was shown to exhibit a strong size effect: it increased as the shell became thinner. The Young's modulus of thicker microsphere shells converged to the expected value for the macroscopic bulk material. For high applied forces, the force-deformation profiles showed a reversible and/or irreversible nonlinear behavior including "steps" and "jumps" which were attributed to mechanical instabilities such as buckling events.

Low-Velocity Impact Wear Behavior of Ball-to-Flat Contact Under Constant Kinetic Energy

NASA Astrophysics Data System (ADS)

Wang, Zhang; Cai, Zhen-bing; Chen, Zhi-qiang; Sun, Yang; Zhu, Min-hao

2017-11-01

The impact tests were conducted on metallic materials with different bulk hardness and Young's moduli. Analysis of the dynamics response during the tribological process showed that the tested materials had similar energy absorption, where the peak contact force increased as the tests continued. Moreover, wear volume decreased with the increase in Young's modulus of metals, except for Cr with a relatively low hardness. Wear rate was gradually reduced to a steady stage with increasing cycles, which was attributed to the decrease in contact stress and work-hardening effect. The main wear mechanism of impact was characterized by delamination, and the specific surface degradation mechanisms were depending on the mechanical properties of materials. The absorbed energy was used to the propagation of micro-cracks in the subsurface instead of plastic deformation, when resistance of friction wear and plastic behavior was improved. Hence, both the hardness and Young's modulus played important roles in the impact wear of metallic materials.

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

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 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.

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.

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

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.

Effective Biot theory and its generalization to poroviscoelastic models

NASA Astrophysics Data System (ADS)

Liu, Xu; Greenhalgh, Stewart; Zhou, Bing; Greenhalgh, Mark

2018-02-01

A method is suggested to express the effective bulk modulus of the solid frame of a poroelastic material as a function of the saturated bulk modulus. This method enables effective Biot theory to be described through the use of seismic dispersion measurements or other models developed for the effective saturated bulk modulus. The effective Biot theory is generalized to a poroviscoelastic model of which the moduli are represented by the relaxation functions of the generalized fractional Zener model. The latter covers the general Zener and the Cole-Cole models as special cases. A global search method is described to determine the parameters of the relaxation functions, and a simple deterministic method is also developed to find the defining parameters of the single Cole-Cole model. These methods enable poroviscoelastic models to be constructed, which are based on measured seismic attenuation functions, and ensure that the model dispersion characteristics match the observations.

An Ab Initio Full Potential Fully Relativistic Study of the (0001) Surface of Double Hexagonal Close Packed Americium*

NASA Astrophysics Data System (ADS)

Gao, Da; Ray, Asok

2007-03-01

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 anti-ferromagnetic configurations via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of both bulk and the (0001) surface of dhcp Am with the 5f electrons primarily localized. Our results show that 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. Quantum size effects are found to be more pronounced in work functions than in surface energies. *This work is supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy and the Welch Foundation, Houston, Texas.

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.

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.

First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

NASA Astrophysics Data System (ADS)

Yang, Ruike; Chai, Bao; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

2017-12-01

The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios ν are also determined within the framework of the Voigt-Reuss-Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed by the Young’s modulus at different directions, and the results indicate that the anisotropy of the two Ti-N compounds is obvious. The total density of states (TDOS) and partial density of states (PDOS) show that the TDOS of TiN, Ti4N3 and Ti6N5 originate mainly from Ti “d” and N “p” states. The results show that Ti4N3 and Ti6N5 present semimetal character. Pressure makes the level range of DOS significantly extended, for TiN, Ti4N3 and Ti6N5. The TDOS decreases with the pressure rise, at Fermi level.

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.

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.

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.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

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

Transport characteristics and colossal dielectric response of cadmium sulfide nanoparticles

NASA Astrophysics Data System (ADS)

Ahmad, Mushtaq; Rafiq, M. A.; Hasan, M. M.

2013-10-01

We report here the synthesis of ˜20 nm sized cadmium sulfide (CdS) nanoparticles via conventional solid state reaction at low temperature ˜200 °C and ambient pressure. X-ray diffraction and high resolution transmission electron microscopy analysis confirmed the synthesis of hexagonal phased nanoparticles. Impedance and electrical modulus investigations were carried out in the frequency range 20 Hz to 2 MHz and at temperature from 300 K to 400 K, which show the presence of bulk, grain boundary, and sub-grain boundary phases in CdS nanoparticles. Overlapped large polaron tunneling was the observed mechanism of charge carriers in used temperature range. The presence of colossal dielectric constant in the system is attributed to the Maxwell-Wagner type polarization. High and temperature dependent dielectric constants make the CdS nanoparticles efficient material to be used in capacitive energy storage devices.

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

NASA Astrophysics Data System (ADS)

Li, Jinshan; Cui, Jing; Qiao, Jichao; Bai, Jie; Kou, Hongchao; Wang, Jun

2015-04-01

Dynamic mechanical behavior of a Ti50Zr20Nb12Cu5Be13 bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G' and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

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

Li, Jinshan, E-mail: ljsh@nwpu.edu.cn; Cui, Jing; Bai, Jie

2015-04-21

Dynamic mechanical behavior of a Ti{sub 50}Zr{sub 20}Nb{sub 12}Cu{sub 5}Be{sub 13} bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G′ and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

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

Thore, A., E-mail: andth@ifm.liu.se; Dahlqvist, M., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se; Alling, B., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se

2014-09-14

In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants,more » the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.« less

AFM nanoscale indentation in air of polymeric and hybrid materials with highly different stiffness

NASA Astrophysics Data System (ADS)

Suriano, Raffaella; Credi, Caterina; Levi, Marinella; Turri, Stefano

2014-08-01

In this study, nanomechanical properties of a variety of polymeric materials was investigated by means of AFM. In particular, selecting different AFM probes, poly(methyl methacrylate) (PMMA), polydimethylsiloxane (PDMS) bulk samples, sol-gel hybrid thin films and hydrated hyaluronic acid hydrogels were indented in air to determine the elastic modulus. The force-distance curves and the indentation data were found to be greatly affected by the cantilever stiffness and by tip geometry. AFM indentation tests show that the choice of the cantilever spring constant and of tip shape is crucially influenced by elastic properties of samples. When adhesion-dominated interactions occur between the tip and the surface of samples, force-displacement curves reveal that a suitable functionalization of AFM probes allows the control of such interactions and the extraction of Young' modulus from AFM curves that would be otherwise unfeasible. By applying different mathematical models depending on AFM probes and materials under investigation, the values of Young's modulus were obtained and compared to those measured by rheological and dynamic mechanical analysis or to literature data. Our results show that a wide range of elastic moduli (10 kPa-10 GPa) can be determined by AFM in good agreement with those measured by conventional macroscopic measurements.

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.

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen

2016-06-01

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12, and C44, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

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.

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.

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.

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

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

Study of iridium silicide monolayers using density functional theory

NASA Astrophysics Data System (ADS)

Popis, Minh D.; Popis, Sylvester V.; Oncel, Nuri; Hoffmann, Mark R.; ćakır, Deniz

2018-02-01

In this study, we investigated physical and electronic properties of possible two-dimensional structures formed by Si (silicon) and Ir (iridium). To this end, different plausible structures were modeled by using density functional theory and the cohesive energies calculated for the geometry of optimized structures, with the lowest equilibrium lattice constants. Among several candidate structures, we identified three mechanically (via elastic constants and Young's modulus), dynamically (via phonon calculations), and thermodynamically stable iridium silicide monolayer structures. The lowest energy structure has a chemical formula of Ir2Si4 (called r-IrSi2), with a rectangular lattice (Pmmn space group). Its cohesive energy was calculated to be -0.248 eV (per IrSi2 unit) with respect to bulk Ir and bulk Si. The band structure indicates that the Ir2Si4 monolayer exhibits metallic properties. Other stable structures have hexagonal (P-3m1) and tetragonal (P4/nmm) cell structures with 0.12 and 0.20 eV/f.u. higher cohesive energies, respectively. Our calculations showed that Ir-Si monolayers are reactive. Although O2 molecules exothermically dissociate on the surface of the free-standing iridium silicide monolayers with large binding energies, H2O molecules bind to the monolayers with a rather weak interaction.

Diffusion in liquid Germanium using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Kulkarni, R. V.; Aulbur, W. G.; Stroud, D.

1996-03-01

We describe the results of calculations of the self-diffusion constant of liquid Ge over a range of temperatures. The calculations are carried out using an ab initio molecular dynamics scheme which combines an LDA model for the electronic structure with the Bachelet-Hamann-Schlüter norm-conserving pseudopotentials^1. The energies associated with electronic degrees of freedom are minimized using the Williams-Soler algorithm, and ionic moves are carried out using the Verlet algorithm. We use an energy cutoff of 10 Ry, which is sufficient to give results for the lattice constant and bulk modulus of crystalline Ge to within 1% and 12% of experiment. The program output includes not only the self-diffusion constant but also the structure factor, electronic density of states, and low-frequency electrical conductivity. We will compare our results with other ab initio and semi-empirical calculations, and discuss extension to impurity diffusion. ^1 We use the ab initio molecular dynamics code fhi94md, developed at 1cm the Fritz-Haber Institute, Berlin. ^2 Work supported by NASA, Grant NAG3-1437.

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.

Theoretical Investigation of Half-Metallic Oxides XFeO3 (X = Sr, Ba) via Modified Becke-Johnson Potential Scheme

NASA Astrophysics Data System (ADS)

Maqsood, Saba; Rashid, Muhammad; Din, Fasih Ud; Saddique, M. Bilal; Laref, A.

2018-03-01

The cubic XFeO3 (X = Sr, Ba) perovskite oxides are studied for their thermodynamic stability in the ferromagnetic phase by using density functional theory calculations. We also explore the elastic properties of these compounds in terms of elastic constants C ij, bulk modulus B, shear modulus G, anisotropy factor A, Poisson's ratio ν and the B/ G ratio. The electronic properties are examined to elucidate the magnetic order, and the thermoelectric properties of XFeO3 (X = Sr, Ba) materials are also presented. The modified Becke-Johnson local density approximation scheme has been used to compute the electronic band structure and density of states, which show that these materials are half-metallic ferromagnetic. We study the magnetic properties by computing the crystal field energy (ΔCF), John-Teller energy (ΔJT) and the exchange splitting energies Δx( d) and Δx( pd). Our results indicate that strong hybridization causes a decrease in the magnetic moment of Fe, which then produces permanent magnetic moments in the nonmagnetic sites.

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 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

Laboratory experiments simulating poroelastic stress changes associated with depletion and injection in low-porosity sedimentary rocks

NASA Astrophysics Data System (ADS)

Ma, Xiaodong; Zoback, Mark D.

2017-04-01

We characterized the poroelastic deformation of six cores from three formations associated with the Bakken play in the Williston Basin (the Lodgepole, Middle Bakken, and Three Forks formations). All are low-porosity, low-permeability formations, but vary considerably in clay, kerogen, and carbonate content. The experimental program simulated reservoir stress changes associated with depletion and injection via cycling both the confining pressure (Pc) and pore pressure (Pp). We measured volumetric strain, derived the corresponding bulk modulus, and calculated the Biot coefficient (α). We found α, which generally ranges between 0.3 and 0.9, to vary systematically with Pc and Pp for each of the specimens tested. The effect of pore pressure on α is much larger at low simple effective stress (σ = Pc-Pp) during depletion than injection. The α decreases with σ for all pore pressures. For the same Pc and Pp, the Biot coefficient is consistently higher during injection than during depletion. Given the observed variations of α with Pc and Pp, the modeling of reservoir stress changes using a constant α could be problematic as poroelastic stress changes during depletion and injection are not likely to follow the same path. Scanning electron microscope examination of microstructures suggests that the variations of the bulk modulus and the Biot coefficient can be attributed to the abundance of compliant components (pores, microcracks, clays, and organic matter) and how they are distributed throughout the rock matrix.

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.

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.

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.

Investigation to determine the vulnerability of reclaimed land to building collapse using near surface geophysical method

NASA Astrophysics Data System (ADS)

Adewoyin, O. O.; Joshua, E. O.; Akinyemi, M. L.; Omeje, M.; Joel, E. S.

2017-05-01

Adequate knowledge of the geology and the structures of the subsurface would assist engineers in the best way to carry out constructions to avoid building collapse. In this study, near surface seismic refraction method was used to determine the geotechnical parameters of the subsurface, the results obtained were correlated with the result of borehole data drilled in the study area. The results of seismic refraction method delineated mostly two distinct layers with the first layer having the lower geotechnical parameters. It was observed that in the first layer, the Young’s modulus ranged from 0.168 to 0.458 GPa, shear modulus ranged between 0.068 and 0.185 GPa, the bulk modulus ranged between 0.106 and 0.287 GPa while the bearing capacity ranged from 0.083 to 0.139 MPa. On the other hand, in the second layer, the Young’s modulus ranged between 3.717 and 7.018 GPa, shear modulus ranged from 1.500 to 2.830 GPa while the bulk modulus ranged from 2.383 to 4.449 GPa. Significantly, the formation of the second layer appeared to be more competent than the first layer, therefore engineering construction in this geological setting is recommended to be founded on the second layer at depth ranging between 7 and 16 m.

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) | .

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.

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

Effective Elastic Modulus as a Function of Angular Leaf Span for Curved Leaves of Pyrolytic Boron Nitride

NASA Technical Reports Server (NTRS)

Kaforey, M. L.; Deeb, C. W.; Matthiesen, D. H.

1999-01-01

A theoretical equation was derived to predict the spring constant (load/deflection) for a simply supported cylindrical section with a line force applied at the center. Curved leaves of PBN were mechanically deformed and the force versus deflection data was recorded and compared to the derived theoretical equation to yield an effective modulus for each leaf. The effective modulus was found to vary from the pure shear modulus for a flat plate to a mixed mode for a half cylinder as a function of the sine of one half the angular leaf span. The spring constants of individual PBN leaves were usually predicted to within 30%.

Theoretical investigation on thermoelectric properties of (Ca,Sr,Ba)Fe2(As/Bi)2 compounds under temperature

NASA Astrophysics Data System (ADS)

Jayalakshmi, D. S.; Sundareswari, M.; Viswanathan, E.; Das, Abhijeet

2018-04-01

The electrical conductivity, resistivity and Seebeck coefficient, Pauli magnetic susceptibility and power factor are computed under temperature (100 K - 800 K) in steps of 100 K for the theoretically designed compounds namely (Ca,Sr,Ba)Fe2Bi2 and their parent compounds namely (Ca,Sr,Ba)Fe2As2 by using Boltzmann transport theory interfaced to the Wien2k program. The Bulk modulus, electron phonon coupling constant, thermoelectric figure of merit (ZT) and transition temperature are calculated for the optimized anti ferromagnetic phase of the proposed compounds. The results are discussed for the novel compounds in view of their superconductivity existence and compared with their parent unconventional superconducting compounds.

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

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less

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

Heffernan, Karina M.; Ross, Nancy L.; Spencer, Elinor C.

In this study, accurate elastic constants for gadolinium phosphate (GdPO 4) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO 4 determined under hydrostatic conditions, 128.1(8) GPa (K'=5.8(2)), is markedly different from that obtained with GdPO 4 under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. Finally, high pressure Raman and diffraction analysis indicate that the PO 4 tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO 4 structure is facilitated by bending/twisting of the Gd–O–P links that result inmore » increased distortion in the GdO 9 polyhedra.« less

Casimir force in O(n) systems with a diffuse interface.

PubMed

Dantchev, Daniel; Grüneberg, Daniel

2009-04-01

We study the behavior of the Casimir force in O(n) systems with a diffuse interface and slab geometry infinity;{d-1}xL , where 2infinity limit of O(n) models with antiperiodic boundary conditions applied along the finite dimension L of the film. We observe that the Casimir amplitude Delta_{Casimir}(dmid R:J_{ perpendicular},J_{ parallel}) of the anisotropic d -dimensional system is related to that of the isotropic system Delta_{Casimir}(d) via Delta_{Casimir}(dmid R:J_{ perpendicular},J_{ parallel})=(J_{ perpendicular}J_{ parallel});{(d-1)2}Delta_{Casimir}(d) . For d=3 we derive the exact Casimir amplitude Delta_{Casimir}(3,mid R:J_{ perpendicular},J_{ parallel})=[Cl_{2}(pi3)3-zeta(3)(6pi)](J_{ perpendicular}J_{ parallel}) , as well as the exact scaling functions of the Casimir force and of the helicity modulus Upsilon(T,L) . We obtain that beta_{c}Upsilon(T_{c},L)=(2pi;{2})[Cl_{2}(pi3)3+7zeta(3)(30pi)](J_{ perpendicular}J_{ parallel})L;{-1} , where T_{c} is the critical temperature of the bulk system. We find that the contributions in the excess free energy due to the existence of a diffuse interface result in a repulsive Casimir force in the whole temperature region.

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.

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

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

Tao, Xiaoma; Computational Alloy Design Group, IMDEA Materials Institute, Getafe, Madrid 28906; Wang, Ziru

2016-05-15

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

Structural phase transition of as-synthesized Sr-Mn nanoferrites by annealing temperature

NASA Astrophysics Data System (ADS)

Amer, M. A.; Meaz, T. M.; Attalah, S. S.; Ghoneim, A. I.

2015-11-01

The Sr0.2Mn0.8Fe2O4 nanoparticle ferrites were synthesized by the co-precipitation method and annealed at different temperatures T. XRD, TEM, FT-IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved that the structural phase of nanoferrites was transformed from cubic spinel for T≤500 °C to Z-type hexagonal for T≥700 °C. The structural transformation was attributed to Jahn-Teller effect of the Mn3+ ions and/or atomic disorder existed in the crystal lattice. The obtained spectra and parameters for the samples were affected by the transformation process. The lattice constant a showed a splitting to a and c for T>500 °C. The lattice constant c, grain and crystallite size R, strain, octahedral B-site band position and force constant, Debye temperature, coercivity Hc, remnant magnetization, squareness and magnetic moment, spontaneous magnetization and hyperfine magnetic fields showed increase against T. The lattice constant a, distortion and dislocation parameters, specific surface area, tetrahedral A-site band position and force constant, threshold frequency, Young's and bulk moduli, saturation magnetization Ms, area ratio of B-/A-sites, A-site line width were decreased with T. Experimental and theoretical densities, porosity, Poison ratio, stiffness constants, rigidity modulus, B-site line width and spontaneous magnetization showed dependence on T, whereas Ms and Hc proved dependence on R.

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.

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

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.

Anisotropic lattice compression of α- and β-CePdZn

NASA Astrophysics Data System (ADS)

Oomi, Gendo; Eto, Tetsujiro; Okada, Taku; Uwatoko, Yoshiya

2018-05-01

The lattice constants of ZrNiAl type α-CePdZn and TiNiSi type β-CePdZn were measured at high pressure up to 14 GPa at room temperature using X-ray diffraction (XRD) and a diamond anvil cell. The pressure dependence of lattice constants and volume of α-CePdZn were found to be smooth without any discontinuity, and having a bulk modulus, B0, and its pressure derivative, B0‧, of 67 GPa and 5.1, respectively. On the other hand, the a and b axes as well as volume of β-CePdZn were found to show anomalous pressure dependence at around 8 GPa. B0 and B0‧ of β-CePdZn were 90 GPa and 2.1, respectively. These results suggest that a crossover in the electronic states is induced by applying pressure to β-CePdZn. The origins of these anomalous behaviors are discussed in connection with crossover and change in the topology of Fermi surface.

Crystal structure, thermal expansivity, and elasticity of OH-chondrodite: Trends among dense hydrous magnesium silicates

DOE PAGES

Ye, Yu; Jacobsen, Steven D.; Mao, Zhu; ...

2015-04-01

Here, we report the structure and thermoelastic properties of OH-chondrodite. The sample was synthesized at 12 GPa and 1523 K, coexisting with hydroxyl-clinohumite and hydrous olivine. The Fe content Fe/(Fe+Mg) is 1.1 mol%, and the monoclinic unit-cell parameters are: a = 4.7459(2) Å, b = 10.3480(7) Å, c = 7.9002(6) Å, α = 108.702(7)°, and V = 367.50(4) Å3. At ambient conditions the crystal structure was refined in space group P 21/b from 1915 unique reflection intensities measured by single-crystal x-ray diffraction. The volume thermal expansion coefficient was measured between 150 and 800 K, resulting in α V = 2.8(5)×10more » -9(K -2) × T + 40.9(7) × 10 -6(K -1) – 0.81(3)(K)/T 2, with an average value of 38.0(9)×10 -6 K -1. Brillouin spectroscopy was used to measure a set of acoustic velocities from which all thirteen components (C ij) of the elastic tensor were determined. The Voigt-Reuss-Hill average of the moduli yield for the adiabatic bulk modulus, K S0 = 117.9(12) GPa, and for shear modulus, G 0 = 70.1(5) GPa. The Reuss bound on the isothermal bulk modulus (K T0) is 114.2(14) GPa. From the measured thermodynamic properties, the Grüneisen parameter (γ) is calculated to be 1.66(4). Fitting previous static compression data using our independently measured bulk modulus (isothermal Reuss bound) as a fixed parameter, we refined the first pressure derivative of the bulk modulus, K T’ = 5.5(1). Systematic trends between H 2O content and physical properties are evaluated among dense hydrous magnesium silicate (DHMS) phases along the forsterite-brucite join.« less

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.

Elasticity of Calcium-Alkaline Amphiboles: Revised Properties for Crustal Seismic Models

NASA Astrophysics Data System (ADS)

Straughan, K. B.; Castle, N. R.; Brown, J.

2009-12-01

Amphiboles are dominant mineral constituents of both the oceanic and continental crust. Efforts to model crustal seismic structure and anisotropy have been limited by sparse and uncertain data for the elasticity of common rock-forming amphiboles. A single paper from 1961 reports properties of two “hornblendes” of unreported composition. We have undertaken a study of the calcium-alkaline amphiboles (minerals in this range include hornblende, tremolite, edenite, pargasite, tschermaktite and others) to explore elastic properties as a function of composition. Velocities as a function of propagation direction were measured using Impulsively Stimulated Light Scattering. All thirteen monoclinic elastic constants were determined for nine amphiboles spanning this common rock-forming compositional space. Amphiboles exhibit a wide range of elemental compositions and site occupancies. Measured trends of elastic constants with composition cannot be reduced to a single variable. Broad correlations are apparent in both (Mg+Fe) and Al concentrations. Among these samples, the isotropic average bulk modulus ranges from 85 to 98 GPa and the shear modulus ranges from 51 to 62. Poisson’s ratio varies from .23 to .27. The compressional velocity anisotropy (fast direction along the c axis and slow direction along the a-axis) varies with composition from 23% to 33%. Velocities along the c-axis are as fast as 9.0 km/s and along the a-axis are as slow as 5.8 km/s. These results exhibit far greater anisotropy and higher velocities than previously assumed based on the earlier data.

Constraining the local variance of H {sub 0} from directional analyses

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

Bengaly, C.A.P. Jr., E-mail: carlosap@on.br

We evaluate the local variance of the Hubble Constant H {sub 0} with low-z Type Ia Supernovae (SNe). Our analyses are performed using a hemispherical comparison method in order to test whether taking the bulk flow motion into account can reconcile the measurement of the Hubble Constant H {sub 0} from standard candles ( H {sub 0} = 73.8±2.4 km s{sup -1} Mpc {sup -1}) with that of the Planck's Cosmic Microwave Background data ( H {sub 0} = 67.8 ± 0.9km s{sup -1} Mpc{sup -1}). We obtain that H {sub 0} ranges from 68.9±0.5 km s{sup -1} Mpc{sup -1}more » to 71.2±0.7 km s{sup -1} Mpc{sup -1} through the celestial sphere (1 σ uncertainty), implying a Hubble Constant maximal variance of δ H {sub 0} = (2.30±0.86) km s{sup -1} Mpc{sup -1} towards the ( l,b ) = (315°,27°) direction. Interestingly, this result agrees with the bulk flow direction estimates found in the literature, as well as previous evaluations of the H {sub 0} variance due to the presence of nearby inhomogeneities. We assess the statistical significance of this result with different prescriptions of Monte Carlo simulations, obtaining moderate statistical significance, i.e., 68.7% confidence level (CL) for such variance. Furthermore, we test the hypothesis of a higher H {sub 0} value in the presence of a bulk flow velocity dipole, finding some evidence for this result which, however, cannot be claimed to be significant due to the current large uncertainty in the SNe distance modulus. Then, we conclude that the tension between different H {sub 0} determinations can plausibly be caused to the bulk flow motion of the local Universe, even though the current incompleteness of the SNe data set, both in terms of celestial coverage and distance uncertainties, does not allow a high statistical significance for these results or a definitive conclusion about this issue.« less

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

The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

2018-01-01

Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon two disparate dislocation length scales which describe the core structure; (i) the equilibrium stacking fault width between two Shockley partial dislocations, R eq and (ii) the maximum slip gradient, χ, of each Shockley partial dislocation. We demonstrate excellent agreement between our own analytic predictions, numerical calculations, and R eq computed directly by both ab-initio and molecular statics methods found elsewhere within the literature. The results suggest that understanding of various plastic mechanisms, e.g., cross-slip and nucleation may be augmented with the inclusion of elastic anisotropy.

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.

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

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.

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

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

Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen, E-mail: zhangyu@missouri.edu

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered asmore » the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C{sub 11}, C{sub 12}, and C{sub 44}, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.« less

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.

Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers.

PubMed

Sarangapani, Radhakrishnan; Reddy, Sreekantha T; Sikder, Arun K

2015-04-01

Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties. Copyright © 2015 Elsevier Inc. All rights reserved.

The elastic stability, bifurcation and ideal strength of gold under hydrostatic stress: an ab initio calculation.

PubMed

Wang, Hao; Li, Mo

2009-11-11

In this paper, we employ an ab initio density functional theory calculation to investigate the elastic stability of face-centered cubic Au under hydrostatic deformation. We identify the elastic stiffness constant B(ijkl) as the coefficient in the stress-strain relation for an arbitrary deformed state, and use it to test the stability condition. We show that this criterion bears the same physics as that proposed earlier by Frenkel and Orowan and agrees with the Born-Hill criterion. The results from those two approaches agree well with each other. We show that the stability limit, or instability, of the perfect Au crystal under hydrostatic expansion is not associated with the bulk stiffness modulus as predicted in the previous work; rather it is caused by a shear instability associated with the vanishing rhombohedral shear stiffness modulus. The deviation of the deformation mode from the primary hydrostatic loading path signals a bifurcation or symmetry breaking in the ideal crystal. The corresponding ideal hydrostatic strength for Au is 19.2 GPa at the Lagrangian expansion strain of ∼0.06. In the case of compression, Au remains stable over the entire pressure range in our calculation.

Investigation of conduction and relaxation phenomena in BaZrxTi1-xO3 (x=0.05) by impedance spectroscopy

NASA Astrophysics Data System (ADS)

Mahajan, Sandeep; Haridas, Divya; Ali, S. T.; Munirathnam, N. R.; Sreenivas, K.; Thakur, O. P.; Prakash, Chandra

2014-10-01

In present study we have prepared ferroelectric BaZrxTi1-xO3 (x=0.05) ceramic by conventional solid state reaction route and studied its electrical properties as a function of temperature and frequency. X-ray diffraction (XRD) analysis shows single-phase formation of the compound with orthorhombic crystal structure at room temperature. Impedance and electric modulus spectroscopy analysis in the frequency range of 40 Hz-1 MHz at high temperature (200-600 °C) suggests two relaxation processes with different time constant are involved which are attributed to bulk and grain boundary effects. Frequency dependent dielectric plot at different temperature shows normal variation with frequency while dielectric loss (tanδ) peak was found to obey an Arrhenius law with activation energy of 1.02 eV. The frequency-dependent AC conductivity data were also analyzed in a wide temperature range. In present work we have studied the role of grain and grain boundaries on the electrical behaviour of Zr-doped BaTiO3 and their dependence on temperature and frequency by complex impedance and modulus spectroscopy (CIS) technique in a wide frequency (40 Hz-1 MHz) and high temperature range.

Deduced elasticity of sp3-bonded amorphous diamond

NASA Astrophysics Data System (ADS)

Ballato, J.; Ballato, A.

2017-11-01

Amorphous diamond was recently synthesized using high temperature and pressure techniques [Z. Zeng, L. Yang, Q. Zeng, H. Lou, H. Sheng, J. Wen, D. J. Miller, Y. Meng, W. Yang, W. L. Mao, and H. K. Mao, Nat. Commun. 8, 322 (2017)]. Here, selected physical properties of this new phase of carbon are deduced using an extension of the Voigt-Reuss-Hill (VRHx) methodology whereby single crystal values are averaged over all orientations to yield values for the amorphous analog. Specifically, the elastic constants were deduced to be c11 = 1156.5 GPa, c12 = 87.6 GPa, and c44 = 534.5 GPa, whereas the Young's modulus, bulk modulus, and Poisson's ratio were also estimated to be 1144.2 GPa, 443.9 GPa, and 0.0704, respectively. These numbers are compared with experimental and theoretical literature values for other allotropic forms, specifically, Lonsdaleite, and two forms each of graphite and amorphous carbon. It is unknown at this time how the high temperature and pressure synthesis approach employed influences the structure, hence properties, of amorphous diamond at room temperature. However, the values provided herein constitute a baseline against which future structure/property/processing analyses can be compared.

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.

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.

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.

Emergent SO(3) Symmetry of the Frictionless Shear Jamming Transition

NASA Astrophysics Data System (ADS)

Baity-Jesi, Marco; Goodrich, Carl P.; Liu, Andrea J.; Nagel, Sidney R.; Sethna, James P.

2017-05-01

We study the shear jamming of athermal frictionless soft spheres, and find that in the thermodynamic limit, a shear-jammed state exists with different elastic properties from the isotropically-jammed state. For example, shear-jammed states can have a non-zero residual shear stress in the thermodynamic limit that arises from long-range stress-stress correlations. As a result, the ratio of the shear and bulk moduli, which in isotropically-jammed systems vanishes as the jamming transition is approached from above, instead approaches a constant. Despite these striking differences, we argue that in a deeper sense, the shear jamming and isotropic jamming transitions actually have the same symmetry, and that the differences can be fully understood by rotating the six-dimensional basis of the elastic modulus tensor.

The structural response of gadolinium phosphate to pressure

DOE PAGES

Heffernan, Karina M.; Ross, Nancy L.; Spencer, Elinor C.; ...

2016-06-16

In this study, accurate elastic constants for gadolinium phosphate (GdPO 4) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO 4 determined under hydrostatic conditions, 128.1(8) GPa (K'=5.8(2)), is markedly different from that obtained with GdPO 4 under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. Finally, high pressure Raman and diffraction analysis indicate that the PO 4 tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO 4 structure is facilitated by bending/twisting of the Gd–O–P links that result inmore » increased distortion in the GdO 9 polyhedra.« less

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

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.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

NASA Astrophysics Data System (ADS)

Singh, Sobhit; Valencia-Jaime, Irais; Pavlic, Olivia; Romero, Aldo H.

2018-02-01

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb1 -x (0

Characterization of human passive muscles for impact loads using genetic algorithm and inverse finite element methods.

PubMed

Chawla, A; Mukherjee, S; Karthikeyan, B

2009-02-01

The objective of this study is to identify the dynamic material properties of human passive muscle tissues for the strain rates relevant to automobile crashes. A novel methodology involving genetic algorithm (GA) and finite element method is implemented to estimate the material parameters by inverse mapping the impact test data. Isolated unconfined impact tests for average strain rates ranging from 136 s(-1) to 262 s(-1) are performed on muscle tissues. Passive muscle tissues are modelled as isotropic, linear and viscoelastic material using three-element Zener model available in PAMCRASH(TM) explicit finite element software. In the GA based identification process, fitness values are calculated by comparing the estimated finite element forces with the measured experimental forces. Linear viscoelastic material parameters (bulk modulus, short term shear modulus and long term shear modulus) are thus identified at strain rates 136 s(-1), 183 s(-1) and 262 s(-1) for modelling muscles. Extracted optimal parameters from this study are comparable with reported parameters in literature. Bulk modulus and short term shear modulus are found to be more influential in predicting the stress-strain response than long term shear modulus for the considered strain rates. Variations within the set of parameters identified at different strain rates indicate the need for new or improved material model, which is capable of capturing the strain rate dependency of passive muscle response with single set of material parameters for wide range of strain rates.

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

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.

Correlations between the resonant frequency shifts and the thermodynamic quantities for the α-β transition in quartz

NASA Astrophysics Data System (ADS)

Lider, M. C.; Yurtseven, H.

2018-05-01

The resonant frequency shifts are related to the thermodynamic quantities (compressibility, order parameter and susceptibility) for the α-β transition in quartz. The experimental data for the resonant frequencies and the bulk modulus from the literature are used for those correlations. By calculating the order parameter from the mean field theory, correlation between the resonant frequencies of various modes and the order parameter is examined according to the quasi-harmonic phonon theory for the α-β transition in quartz. Also, correlation between the bulk modulus in relation to the resonant frequency shifts and the order parameter susceptibility is constructed for the α-β transition in this crystalline system.

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.

Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

NASA Astrophysics Data System (ADS)

Bano, Amreen; Khare, Preeti; Gaur, N. K.

2017-05-01

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2 has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2 (48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.

Computational study of electronic, optical and thermoelectric properties of X3PbO (X = Ca, Sr, Ba) anti-perovskites

NASA Astrophysics Data System (ADS)

Hassan, M.; Arshad, I.; Mahmood, Q.

2017-11-01

We report the structural, electronic, optical and thermoelectric (TE) properties of X3PbO (X = Ca, Sr, Ba) anti-perovskites as a function of X cations belonging to the group IIA. The computations are done by using the most recently introduced modified Becke-Johnson potential. It has been observed that the cubic lattice constant increases as the cations change from Ca to Ba, consequently, the bulk modulus reduces. The bottom of conduction band shows strong hybridization between Pb-6p, O-2p and X-s states, in contrast, valence band maxima are mainly manufactured by Pb-6p states. The anti-perovskites exhibit narrow direct band gap that show an inverse relation to the static real dielectric constants that verifies Penn’s model. In addition, the X cations induced tuning of the absorption edge in the visible and the ultraviolet energy suggest optical device applications. The computed TE parameters have been found sensitive to the X cations and have been demonstrated to be best suited for the TE devices operating at high temperatures.

Impact of ghosts on the viscoelastic response of gelatinized corn starch dispersions subjected to small strain deformations.

PubMed

Carrillo-Navas, H; Avila-de la Rosa, G; Gómez-Luría, D; Meraz, M; Alvarez-Ramirez, J; Vernon-Carter, E J

2014-09-22

Corn starch dispersions (5.0% w/w) were gelatinized by heating at 90°C for 20 min using gentle stirring. Under these conditions, ghosts, which are insoluble material with high amylopectin content, were detected by optical microscopy. Strain sweep tests showed that the gelatinized starch dispersions (GSD) exhibited a loss modulus (G″) overshoot at relatively low strains (∼1%). In order to achieve a greater understanding as to the mechanisms giving rise to this uncharacteristic nonlinear response at low strains, very small constant torques (from 0.05 to 0.5 μN m) were applied in the bulk of the GSD with a rotating biconical disc. This resulted in small deformations exhibiting torque-dependent inertio-elastic damped oscillations which were subjected to phenomenological modelling. Inertial effects played an important role in the starch mechanical response. The model parameters varied with the magnitude of constant small applied torque and could be related to microstructural changes of ghosts and to the viscoelastic response of GSD. Copyright © 2014 Elsevier Ltd. All rights reserved.

Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X (X = Ir, Os, and Rh) alloys

NASA Astrophysics Data System (ADS)

Shabbir, Ahmed; Muhammad, Zafar; M, Shakil; M, A. Choudhary

2016-03-01

The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

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

Thermoelastic properties of liquid Fe-C revealed by sound velocity and density measurements at high pressure

NASA Astrophysics Data System (ADS)

Shimoyama, Yuta; Terasaki, Hidenori; Urakawa, Satoru; Takubo, Yusaku; Kuwabara, Soma; Kishimoto, Shunpachi; Watanuki, Tetsu; Machida, Akihiko; Katayama, Yoshinori; Kondo, Tadashi

2016-11-01

Carbon is one of the possible light elements in the cores of the terrestrial planets. The P wave velocity (VP) and density (ρ) are important factors for estimating the chemical composition and physical properties of the core. We simultaneously measured the VP and ρ of Fe-3.5 wt % C up to 3.4 GPa and 1850 K by using ultrasonic pulse-echo method and X-ray absorption methods. The VP of liquid Fe-3.5 wt % C decreased linearly with increasing temperature at constant pressure. The addition of carbon decreased the VP of liquid Fe by about 2% at 3 GPa and 1700 K and decreased the Fe density by about 2% at 2 GPa and 1700 K. The bulk modulus of liquid Fe-C and its pressure (P) and temperature (T) effects were precisely determined from directly measured ρ and VP data to be K0,1700 K = 83.9 GPa, dKT/dP = 5.9(2), and dKT/dT = -0.063 GPa/K. The addition of carbon did not affect the isothermal bulk modulus (KT) of liquid Fe, but it decreased the dK/dT of liquid Fe. In the ρ-VP relationship, VP increases linearly with ρ and can be approximated as VP (m/s) = -6786(506) + 1537(71) × ρ (g/cm3), suggesting that Birch's law is valid for liquid Fe-C at the present P-T conditions. Our results imply that at the conditions of the lunar core, the elastic properties of an Fe-C core are more affected by temperature than those of Fe-S core.

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.

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].

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.

First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure

NASA Astrophysics Data System (ADS)

Escamilla, R.; Carvajal, E.; Cruz-Irisson, M.; Romero, M.; Gómez, R.; Marquina, V.; Galván, D. H.; Durán, A.

2016-12-01

The structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure are assessed using first-principles calculations based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). Our results show that the calculated structural parameters at a pressure of zero GPa are in good agreement with the available experimental data. The effect of high pressures on the lattice constants shows that the compression along the c-axis and along the a-axis are similar. The elastic constants were calculated using the static finite strain technique, and the bulk shear moduli are derived from the ideal polycrystalline aggregate. We find that the elastic constants, elastic modulus and hardness monotonically increase as a function of pressure; consequently, the structure is dynamically stable and tends from brittle to ductile behavior under pressure. The Debye temperature θD increases and the so-called Gru¨ neisen constant γ decreases due to stiffening of the crystal structure. The phonon dispersion curves were obtained using the direct method. Additionally, the internal energy (ΔE), the Helmholtz free energy (ΔF), the entropy (S) and the lattice contribution to the heat capacity Cv were calculated and analyzed with the help of the phonon dispersion curves. The N(EF) and the electron transfer between the B and Mo atoms increase as a function of pressure.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

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

Holistic quantum design of thermoelectric niobium oxynitride

NASA Astrophysics Data System (ADS)

Music, Denis; Bliem, Pascal; Hans, Marcus

2015-06-01

We have applied holistic quantum design to thermoelectric NbON (space group Pm-3m). Even though transport properties are central in designing efficient thermoelectrics, mechanical properties should also be considered to minimize their thermal fatigue during multiple heating/cooling cycles. Using density functional theory, elastic constants of NbON were predicted and validated by nanoindentation measurements on reactively sputtered thin films. Based on large bulk-to-shear modulus ratio and positive Cauchy pressure, ceramic NbON appears ductile. These unusual properties may be understood by analyzing the electronic structure. Nb-O bonding is of covalent-ionic nature with metallic contributions. Second neighbor O-N bonds exhibit covalent-ionic character. Upon shear loading, these O-N bonds break giving rise to easily shearable planes. Ductile NbON, together with large Seebeck coefficient and low thermal expansion, is promising for thermoelectric applications.

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

DOE PAGES

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

2017-09-08

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« 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.

Study of low-modulus biomedical β Ti-Nb-Zr alloys based on single-crystal elastic constants modeling.

PubMed

Wang, Xing; Zhang, Ligang; Guo, Ziyi; Jiang, Yun; Tao, Xiaoma; Liu, Libin

2016-09-01

CALPHAD-type modeling was used to describe the single-crystal elastic constants of the bcc solution phase in the ternary Ti-Nb-Zr system. The parameters in the model were evaluated based on the available experimental data and first-principle calculations. The composition-elastic properties of the full compositions were predicted and the results were in good agreement with the experimental data. It is found that the β phase can be divided into two regions which are separated by a critical dynamical stability composition line. The corresponding valence electron number per atom and the polycrystalline Young׳s modulus of the critical compositions are 4.04-4.17 and 30-40GPa respectively. Orientation dependencies of single-crystal Young׳s modulus show strong elastic anisotropy on the Ti-rich side. Alloys compositions with a Young׳s modulus along the <100> direction matching that of bone were found. The current results present an effective strategy for designing low modulus biomedical alloys using computational modeling. Copyright © 2016 Elsevier Ltd. All rights reserved.

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

Visualising elastic anisotropy: theoretical background and computational implementation

NASA Astrophysics Data System (ADS)

Nordmann, J.; Aßmus, M.; Altenbach, H.

2018-02-01

In this article, we present the technical realisation for visualisations of characteristic parameters of the fourth-order elasticity tensor, which is classified by three-dimensional symmetry groups. Hereby, expressions for spatial representations of uc(Young)'s modulus and bulk modulus as well as plane representations of shear modulus and uc(Poisson)'s ratio are derived and transferred into a comprehensible form to computer algebra systems. Additionally, we present approaches for spatial representations of both latter parameters. These three- and two-dimensional representations are implemented into the software MATrix LABoratory. Exemplary representations of characteristic materials complete the present treatise.

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

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

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

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.« less

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.

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.

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.

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

Structural and elastic properties of La{sub 2}Mg{sub 17} from first-principles calculations

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

Luo, Tao-Peng; Ma, Li; Pan, Rong-Kai

2013-10-15

Structural and elastic properties of La{sub 2}Mg{sub 17} with layer structure have been investigated within framework of the density functional theory. Different from the general layer-structured materials, the obtained c/a is less than unity. The calculated elastic constants C{sub 33} is larger than C{sub 11}, being novel in comparison with other alloys with layer structure. The calculated bulk, shear and Young’s modulus of La{sub 2}Mg{sub 17} are higher than other Mg–La alloys with higher La content, implying the stronger covalent bonding. Moreover, the elastic isotropies of La{sub 2}Mg{sub 17} are more excellent. The electronic structure within basal plane is highlymore » symmetric, and the electronic interaction within basal plane is slightly weaker than one between basal planes, which reveal the underlying mechanism for the structural and elastic properties of La{sub 2}Mg{sub 17}. - Graphical abstract: The crystal structure (a) and the atomic positions for (b) (0 0 0 2), (c) (0 0 0 4) and (d) (1 2{sup ¯} 1 0) plane of La{sub 2}Mg{sub 17}. Display Omitted - Highlights: • The c/a of La{sub 2}Mg{sub 17} is anomalously less than unity. • It is novel that for La{sub 2}Mg{sub 17} the elastic constants C{sub 33} is larger than C{sub 11}. • The elastic modulus of La{sub 2}Mg{sub 17} is higher than other Mg–La alloys. • The elastic isotropy of La{sub 2}Mg{sub 17} is excellent. • The electronic structure within basal plane is highly symmetric.« 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.

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.

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.

Effect of single-particle magnetostriction on the shear modulus of compliant magnetoactive elastomers.

PubMed

Kalita, Viktor M; Snarskii, Andrei A; Shamonin, Mikhail; Zorinets, Denis

2017-03-01

The influence of an external magnetic field on the static shear strain and the effective shear modulus of a magnetoactive elastomer (MAE) is studied theoretically in the framework of a recently introduced approach to the single-particle magnetostriction mechanism [V. M. Kalita et al., Phys. Rev. E 93, 062503 (2016)10.1103/PhysRevE.93.062503]. The planar problem of magnetostriction in an MAE with magnetically soft inclusions in the form of a thin disk (platelet) having the magnetic anisotropy in the plane of this disk is solved analytically. An external magnetic field acts with torques on magnetic filler particles, creates mechanical stresses in the vicinity of inclusions, induces shear strain, and increases the effective shear modulus of these composite materials. It is shown that the largest effect of the magnetic field on the effective shear modulus should be expected in MAEs with soft elastomer matrices, where the shear modulus of the matrix is less than the magnetic anisotropy constant of inclusions. It is derived that the effective shear modulus is nonlinearly dependent on the external magnetic field and approaches the saturation value in magnetic fields exceeding the field of particle anisotropy. It is shown that model calculations of the effective shear modulus correspond to a phenomenological definition of effective elastic moduli and magnetoelastic coupling constants. The obtained theoretical results compare well with known experimental data. Determination of effective elastic coefficients in MAEs and their dependence on magnetic field is discussed. The concentration dependence of the effective shear modulus at higher filler concentrations has been estimated using the method of Padé approximants, which predicts that both the absolute and relative changes of the magnetic-field-dependent effective shear modulus will significantly increase with the growing concentration of filler particles.

Effect of single-particle magnetostriction on the shear modulus of compliant magnetoactive elastomers

NASA Astrophysics Data System (ADS)

Kalita, Viktor M.; Snarskii, Andrei A.; Shamonin, Mikhail; Zorinets, Denis

2017-03-01

The influence of an external magnetic field on the static shear strain and the effective shear modulus of a magnetoactive elastomer (MAE) is studied theoretically in the framework of a recently introduced approach to the single-particle magnetostriction mechanism [V. M. Kalita et al., Phys. Rev. E 93, 062503 (2016), 10.1103/PhysRevE.93.062503]. The planar problem of magnetostriction in an MAE with magnetically soft inclusions in the form of a thin disk (platelet) having the magnetic anisotropy in the plane of this disk is solved analytically. An external magnetic field acts with torques on magnetic filler particles, creates mechanical stresses in the vicinity of inclusions, induces shear strain, and increases the effective shear modulus of these composite materials. It is shown that the largest effect of the magnetic field on the effective shear modulus should be expected in MAEs with soft elastomer matrices, where the shear modulus of the matrix is less than the magnetic anisotropy constant of inclusions. It is derived that the effective shear modulus is nonlinearly dependent on the external magnetic field and approaches the saturation value in magnetic fields exceeding the field of particle anisotropy. It is shown that model calculations of the effective shear modulus correspond to a phenomenological definition of effective elastic moduli and magnetoelastic coupling constants. The obtained theoretical results compare well with known experimental data. Determination of effective elastic coefficients in MAEs and their dependence on magnetic field is discussed. The concentration dependence of the effective shear modulus at higher filler concentrations has been estimated using the method of Padé approximants, which predicts that both the absolute and relative changes of the magnetic-field-dependent effective shear modulus will significantly increase with the growing concentration of filler particles.

A constrained modulus reconstruction technique for breast cancer assessment.

PubMed

Samani, A; Bishop, J; Plewes, D B

2001-09-01

A reconstruction technique for breast tissue elasticity modulus is described. This technique assumes that the geometry of normal and suspicious tissues is available from a contrast-enhanced magnetic resonance image. Furthermore, it is assumed that the modulus is constant throughout each tissue volume. The technique, which uses quasi-static strain data, is iterative where each iteration involves modulus updating followed by stress calculation. Breast mechanical stimulation is assumed to be done by two compressional rigid plates. As a result, stress is calculated using the finite element method based on the well-controlled boundary conditions of the compression plates. Using the calculated stress and the measured strain, modulus updating is done element-by-element based on Hooke's law. Breast tissue modulus reconstruction using simulated data and phantom modulus reconstruction using experimental data indicate that the technique is robust.

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.

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

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

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.

Study on the friction of κ-carrageenan hydrogels in air and aqueous environments.

PubMed

Kozbial, Andrew; Li, Lei

2014-03-01

Understanding the friction mechanism of polysaccharide hydrogels, which is the key component of human cartilage that has very low friction coefficient, is critical to develop next generation artificial joint replacement materials. In this study, the friction of the polysaccharide κ-carrageenan hydrogel was investigated to elucidate the effect of external load, cross-linking density, velocity, and environment on friction. Our experimental results show that (1) coefficient of friction (COF) decreases with normal load in air and remains constant in water, (2) increasing cross-linking density concurrently increases friction and is proportional to Young's modulus, (3) COF increases with testing velocity in both air and water, and (4) friction is reduced in aqueous environment due to the lubricating effect of water. The underlying frictional mechanism is discussed on the basis of water transport from bulk to surface and a previously proposed "repulsion-adsorption" model. Copyright © 2013 Elsevier B.V. All rights reserved.

Electrical transport properties of LiNiV O ceramics

NASA Astrophysics Data System (ADS)

Ram, Moti

2009-08-01

The LiNiV O 4 fine powder has been synthesized by chemical "pyrophoric reaction process". The formation of LiNiV O 4 is confirmed by X-ray diffraction analysis. X-ray analysis shows that the compound has cubic crystal structure with lattice constant ( a=8.2243(2) Å). Microstructure of the sintered pellet is identified by taking the field emission scanning electron microscopy (FE-SEM) pictures, which reveals the grain size as ˜0.2-2 μm. Electrical properties are measured using complex impedance spectroscopy technique. Bulk contribution to electrical response is identified by the analysis of complex plane diagrams. The activation energy calculated from σ vs 10 3/T graph is ˜0.06 eV (25-225 ∘C) and ˜0.55 eV (225-375 ∘C). Complex modulus study shows non-Debye type (polydispersive) conductivity relaxation in the compound.

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

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.

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.

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.

Understanding the Effect of Plastic Deformation on Elastic Modulus of Metals Based on a Percolation Model with Electron Work Function

NASA Astrophysics Data System (ADS)

Li, Qingda; Hua, Guomin; Lu, Hao; Yu, Bin; Li, D. Y.

2018-05-01

The elastic modulus of materials is usually treated as a constant in engineering applications. However, plastic deformation may result in changes in the elastic modulus of metallic materials. Using brass, aluminum, and low-carbon steel as sample materials, it is demonstrated that plastic deformation decreased the elastic modulus of the materials by 10% to 20%. A percolation model incorporating the electron work function is proposed to correlate such plastic-strain-induced variations in the elastic modulus to corresponding changes in the electron work function. Efforts are made to understand the observed phenomenon on an electronic basis. The obtained experimental results are consistent with the theoretical analysis.

Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure

DOE PAGES

Qi, Xintong; Wang, Xuebing; Chen, Ting; ...

2016-03-30

Compressional and shear wave velocities of the α phase of hafnium have been measured up to 10.4 GPa at room temperature using ultrasonic interferometry in a multi-anvil apparatus. A finite strain equation of state analysis yielded K s0 = 110.4 (5) GPa, G 0 = 54.7(5) GPa,K s0' = 3.7 and G 0' = 0.6 for the elastic bulk and shear moduli and their pressure derivatives at ambient conditions. Complementary to the experimental data, the single crystal elastic constants, elastic anisotropy and the unit cell axial ratio c/a of α-hafnium at high pressures were investigated by Density Functional Theory (DFT)more » based first principles calculations. A c/a value of 1.605 is predicted for α-Hf at 40 GPa, which is in excellent agreement with previous experimental results. The low-pressure derivative of the shear modulus observed in our experimental data up to 10 GPa was found to originate from the elastic constant C44 which exhibits negligible pressure dependence within the current experimental pressure range. At higher pressures (>10 GPa), C 44 was predicted to soften and the shear wave velocity ν S trended to decrease with pressure, which can be interpreted as a precursor to the α-ω transition similar to that observed in other group IV elements (titanium and zirconium). Here, the acoustic velocities, bulk and shear moduli, and the acoustic Debye temperature (θ D = 240.1 K) determined from the current experiments were all compared well with those predicted by our theoretical DFT calculations.« less

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

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

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.

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.

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

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

Mechanical Properties and Fatigue Behavior of Unitized Composite Airframe Structures at Elevated Temperature

DTIC Science & Technology

2014-03-27

created using a hammer and a punch tool provided by Material Test Systems (MTS) and were kept to a minimal depth to avoid fracture initiation at the...temperature. 76 be seen that the modulus remains relatively constant until near failure. There was no apparent correlation between modulus loss and...Normalized modulus vs. fatigue cycles of all ±45° specimens can be seen in Figure 56. There is not an evident correlation between number of cycles and

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.

Determining Young's Modulus by Measuring Guitar String Frequency

ERIC Educational Resources Information Center

Polak, Robert D.; Davenport, Adam R. V.; Fischer, Andrew; Rafferty, Jared

2018-01-01

Values for physical constants are commonly given as abstractions without building strong intuition, and are too often utilized solely in the pursuit of more easily conceptualized properties. The goal of this experiment is to remove the obscurity behind Young's modulus by exploring the phenomena associated with it--namely, the frequency of a…

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.

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.

Surface-induced polymerization of actin.

PubMed Central

Renault, A; Lenne, P F; Zakri, C; Aradian, A; Vénien-Bryan, C; Amblard, F

1999-01-01

Living cells contain a very large amount of membrane surface area, which potentially influences the direction, the kinetics, and the localization of biochemical reactions. This paper quantitatively evaluates the possibility that a lipid monolayer can adsorb actin from a nonpolymerizing solution, induce its polymerization, and form a 2D network of individual actin filaments, in conditions that forbid bulk polymerization. G- and F-actin solutions were studied beneath saturated Langmuir monolayers containing phosphatidylcholine (PC, neutral) and stearylamine (SA, a positively charged surfactant) at PC:SA = 3:1 molar ratio. Ellipsometry, tensiometry, shear elastic measurements, electron microscopy, and dark-field light microscopy were used to characterize the adsorption kinetics and the interfacial polymerization of actin. In all cases studied, actin follows a monoexponential reaction-limited adsorption with similar time constants (approximately 10(3) s). At a longer time scale the shear elasticity of the monomeric actin adsorbate increases only in the presence of lipids, to a 2D shear elastic modulus of mu approximately 30 mN/m, indicating the formation of a structure coupled to the monolayer. Electron microscopy shows the formation of a 2D network of actin filaments at the PC:SA surface, and several arguments strongly suggest that this network is indeed causing the observed elasticity. Adsorption of F-actin to PC:SA leads more quickly to a slightly more rigid interface with a modulus of mu approximately 50 mN/m. PMID:10049338

Intrinsic properties and strengthening mechanism of monocrystalline Ni-containing ternary concentrated solid solutions

DOE PAGES

Jin, K.; Gao, Y. F.; Bei, H.

2017-04-07

Ternary single-phase concentrated solid solution alloys (SP-CSAs), so-called "medium entropy alloys", not only possess notable mechanical and physical properties but also form a model system linking the relatively simple binary alloys to the complex high entropy alloys. Our knowledge of their intrinsic properties is vital to understand the material behavior and to prompt future applications. To this end, three model alloys NiCoFe, NiCoCr, and NiFe-20Cr have been selected and grown as single crystals. We measured their elastic constants using an ultrasonic method, and several key materials properties, such as shear modulus, bulk modulus, elastic anisotropy, and Debye temperatures have beenmore » derived. Furthermore, nanoindentation tests have been performed on these three alloys together with Ni, NiCo and NiFe on their (100) surface, to investigate the strengthening mechanisms. NiCoCr has the highest hardness, NiFe, NiCoFe and NiFe-20Cr share a similar hardness that is apparently lower than NiCoCr; NiCo has the lowest hardness in the alloys, which is similar to elemental Ni. The Labusch-type solid solution model has been applied to interpret the nanoindentation data, with two approaches used to calculate the lattice mismatch. Finally, by adopting an interatomic spacing matrix method, the Labusch model can reasonably predict the hardening effects for the whole set of materials.« less

Evaluation of Resilient Modulus of Subgrade and Base Materials in Indiana and Its Implementation in MEPDG

PubMed Central

Siddiki, Nayyarzia; Nantung, Tommy; Kim, Daehyeon

2014-01-01

In order to implement MEPDG hierarchical inputs for unbound and subgrade soil, a database containing subgrade M R, index properties, standard proctor, and laboratory M R for 140 undisturbed roadbed soil samples from six different districts in Indiana was created. The M R data were categorized in accordance with the AASHTO soil classifications and divided into several groups. Based on each group, this study develops statistical analysis and evaluation datasets to validate these models. Stress-based regression models were evaluated using a statistical tool (analysis of variance (ANOVA)) and Z-test, and pertinent material constants (k 1, k 2 and k 3) were determined for different soil types. The reasonably good correlations of material constants along with M R with routine soil properties were established. Furthermore, FWD tests were conducted on several Indiana highways in different seasons, and laboratory resilient modulus tests were performed on the subgrade soils that were collected from the falling weight deflectometer (FWD) test sites. A comparison was made of the resilient moduli obtained from the laboratory resilient modulus tests with those from the FWD tests. Correlations between the laboratory resilient modulus and the FWD modulus were developed and are discussed in this paper. PMID:24701162

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.

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.

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

Impact of Reservoir Fluid Saturation on Seismic Parameters: Endrod Gas Field, Hungary

NASA Astrophysics Data System (ADS)

El Sayed, Abdel Moktader A.; El Sayed, Nahla A.

2017-12-01

Outlining the reservoir fluid types and saturation is the main object of the present research work. 37 core samples were collected from three different gas bearing zones in the Endrod gas field in Hungary. These samples are belonging to the Miocene and the Upper - Lower Pliocene. These samples were prepared and laboratory measurements were conducted. Compression and shear wave velocity were measured using the Sonic Viewer-170-OYO. The sonic velocities were measured at the frequencies of 63 and 33 kHz for compressional and shear wave respectively. All samples were subjected to complete petrophysical investigations. Sonic velocities and mechanical parameters such as young’s modulus, rigidity, and bulk modulus were measured when samples were saturated by 100%-75%-0% brine water. Several plots have been performed to show the relationship between seismic parameters and saturation percentages. Robust relationships were obtained, showing the impact of fluid saturation on seismic parameters. Seismic velocity, Poisson’s ratio, bulk modulus and rigidity prove to be applicable during hydrocarbon exploration or production stages. Relationships among the measured seismic parameters in gas/water fully and partially saturated samples are useful to outline the fluid type and saturation percentage especially in gas/water transitional zones.

Blind Channel Equalization Using Constrained Generalized Pattern Search Optimization and Reinitialization Strategy

NASA Astrophysics Data System (ADS)

Zaouche, Abdelouahib; Dayoub, Iyad; Rouvaen, Jean Michel; Tatkeu, Charles

2008-12-01

We propose a global convergence baud-spaced blind equalization method in this paper. This method is based on the application of both generalized pattern optimization and channel surfing reinitialization. The potentially used unimodal cost function relies on higher- order statistics, and its optimization is achieved using a pattern search algorithm. Since the convergence to the global minimum is not unconditionally warranted, we make use of channel surfing reinitialization (CSR) strategy to find the right global minimum. The proposed algorithm is analyzed, and simulation results using a severe frequency selective propagation channel are given. Detailed comparisons with constant modulus algorithm (CMA) are highlighted. The proposed algorithm performances are evaluated in terms of intersymbol interference, normalized received signal constellations, and root mean square error vector magnitude. In case of nonconstant modulus input signals, our algorithm outperforms significantly CMA algorithm with full channel surfing reinitialization strategy. However, comparable performances are obtained for constant modulus signals.

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

NASA Astrophysics Data System (ADS)

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

2016-10-01

We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

DOE PAGES

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; ...

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. Lastly, these results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy. (C) 2015 AIP Publishing LLC.« less

Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

NASA Astrophysics Data System (ADS)

Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

Ab-initio Calculation of Optoelectronic and Structural Properties of Cubic Lithium Oxide (Li2O)

NASA Astrophysics Data System (ADS)

Ziegler, Joshua; Polin, Daniel; Malozovsky, Yuriy; Bagayoko, Diola

Using the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), we performed ab-initio, density functional theory (DFT) calculations of optoelectronic, transport, and bulk properties of Li2S. In so doing, we avoid ``band gap'' and problems plaguing many DET calculations [AIP Advances 4, 127104 (2014)]. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). With the BZW-EF method, our results possess the full, physical content of DFT and agree with available, corresponding experimental ones. In particular, we found a room temperature indirect band gap of 6.659 eV that compares favorably with experimental values ranging from 5 to 7.99 eV. We also calculated total and partial density of states (DOS and PDOS), effective masses of charge carriers, the equilibrium lattice constant, and the bulk modulus. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.

Simulating Hydraulic Fracturing: Failure in soft versus hard rocks

NASA Astrophysics Data System (ADS)

Aleksans, J.; Koehn, D.; Toussaint, R.

2017-12-01

In this contribution we discuss the dynamic development of hydraulic fractures, their evolution and the resulting seismicity during fluid injection in a coupled numerical model. The model describes coupling between a solid that can fracture dynamically and a compressible fluid that can push back at the rock and open fractures. With a series of numerical simulations we show how the fracture pattern and seismicity change depending on changes in depth, injection rate, Young's Modulus and breaking strength. Our simulations indicate that the Young's Modulus has the largest influence on the fracture dynamics and also the related seismicity. Simulations of rocks with a Young's modulus smaller than 10 GPa show dominant mode I failure and a growth of fracture aperture with a decrease in Young's modulus. Simulations of rocks with a higher Young's modulus than 10 GPa show fractures with a constant aperture and fracture growth that is mainly governed by a growth in crack length and an increasing amount of mode II failure. We propose that two distinct failure regimes are observed in the simulations, above 10 GPa rocks break with a constant critical stress intensity factor whereas below 10 GPa they break reaching a critical cohesion, i.e. a critical tensile strength. These results are very important for the prediction of fracture dynamics and seismicity during fluid injection, especially since we see a transition from one failure regime to another at around 10 GPa, a Young's modulus that lies in the middle of possible values for natural shale rocks.

Nanoindentation on SnAgCu lead-free solder joints and analysis

NASA Astrophysics Data System (ADS)

Xu, Luhua; Pang, John H. L.

2006-12-01

The lead-free SnAgCu (SAC) solder joint on copper pad with organic solderability preservative (Cu-OSP) and electroless nickel and immersion gold (ENIG) subjected to thermal testing leads to intermetallic growth. It causes corresponding reliability concerns at the interface. Nanoindentation characterization on SnAgCu solder alloy, intermetallic compounds (IMCs), and the substrates subjected to thermal aging is reported. The modulus and hardness of thin IMC layers were measured by nanoindentation continuous stiffness measurement (CSM) from planar IMC surface. When SAC/Ni(Au) solder joints were subject to thermal aging, the Young’s modulus of the NiCuSn IMC at the SAC/ENIG specimen changed from 207 GPa to 146 GPa with different aging times up to 500 h. The hardness decreased from 10.0 GPa to 7.3 GPa. For the SAC/Cu-OSP reaction couple, the Young’s modulus of Cu6Sn5 stayed constant at 97.0 GPa and hardness about 5.7 GPa. Electron-probe microanalysis (EPMA) was used to thermal aging. The creep effect on the measured result was analyzed when measuring SnAgCu solder; it was found that the indentation penetration, and thus the hardness, is loading rate dependent. With the proposed constant P/P experiment, a constant indentation strain rate h/h and hardness could be achieved. The log-log plot of indentation strain rate versus hardness for the data from the constant P/P experiments yields a slope of 7.52. With the optimized test method and CSM Technique, the Modulus of SAC387 solder alloy and all the layers in a solder joint were investigated.

High-dielectric-constant polymers as high-energy-density (HED) field effect actuator and capacitor materials

NASA Astrophysics Data System (ADS)

Huang, Cheng; Zhang, Qiming

2004-07-01

The development of high dielectric constant polymers as active materials in high-performance devices is one of the challenges in polymeric electronics and opto-electronics such as flexible thin-film capacitors, memory devices and microactuators for deformable micromirror technology. A group of poly(vinylidene fluoridetrifluoroethylene) P(VDF-TrFE) based high-dielectric-constant fluoroterpolymers have been developed, which have high room-temperature dielectric constant (K>60) and very high strain level and high energy density. The longitudinal and transverse strain of these materials can reach about -7% and 4.5%, respectively, and the elastic energy density is around 1.1 J/cm^3 under a high electric field of 150 MV/m. The influence on the electromechanical properties of copolymerizing poly(vinylidene fluoride-trifluoroethylene) (PVDF-TrFE) with a third monomer, chlorofluoroethylene (CFE), was investigated. It was found that increasing the CFE content from 0 to 8.5% slowly converts the ferroelectric structure of the copolymer to a relaxor ferroelectric system. This allows for a greatly decreased polarization and dielectric hysteresis and a much higher strain. Above 8.5%, increased CFE content substantially degrades the bulk crystallinity and the Young's modulus. These terpolymers have the potential to achieve above 10 J/cm^3 whole capacity energy density, which makes them good candidates for applications in pulse power capacitors. An all-polymer percolative composite by the combination of conductive polyaniline particles (K>10^5) within a fluoroterpolymer matrix, is introduced which exhibits very high dielectric constant (>7,000). The experimental results show that the dielectric behavior of this new class of percolative composites follows the prediction of the percolation theory and the analysis of the conductive percolation phenomena. The very high dielectric constant of the all-polymer composites which are also very flexible and possess elastic modulus not very much different from that of the insulation polymer matrix makes it possible to induce a high electromechanical response under a much reduced electric field (a strain of 2.65% with an elastic energy density of 0.18 J/cm^3 can be achieved under a low field of 16 MV/m). Data analysis also suggests that in these composites, the non-uniform local field distribution as well as interface effects can significantly enhance the strain responses. Furthermore, the experimental data as well as the data analysis indicate that the conduction loss in these composites will not affect the strain hysteresis. Flexible high dielectric constant electroactive polymers provide potential applications in high-energy-density (HED) energy storage and conversion systems such as lightweight field effect actuators and capacitors.

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.

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.

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.

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

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.

Anharmonicity of three minerals at high temperature: Forsterite, fayalite, and periclase

NASA Astrophysics Data System (ADS)

Anderson, O. L.; Suzuki, I.

1983-04-01

Recent data on Ks (the adiabatic bulk modulus) and α (the volume coefficient of thermal expansion) versus T (temperature) at high temperatures (500°C < T < 1000°C) have been published or are in press. These data, taken at ambient pressure, extend the measurement of single-crystal elastic constants for forsterite, fayalite and periclase to record temperatures. The high temperature anharmonic properties of forsterite and fayalite are presented for the first time in this paper, and they are compared with similar previously published data for MgO. The anharmonic properties referred to above concern the dependence of γ (the Grüneisen ratio), PTH (the thermal pressure), and Cv (the specific heat) with T. If γ (at constant V) is independent of T at high T, the anharmonicity in γ is said to be nil; similarly, for Cv. If PTH at constant V is proportional to T at high T, then the anharmonicity in PTH is said to be nil. The anharmonicity determined by these experiments indicates that the minerals are not alike with regard to their properties γ, PTH, and Cv. The γ versus T at constant V indicates that there is anharmonicity for all three minerals, but the effects are opposite in fayalite and forsterite in such a way that anharmonicity should be absent in olivine. For PTH at 1 bar, anharmonicity is detectable and positive in forsterite, absent in fayalite, and detectable and negative in periclase. It would be slight in olivine. In all three solids, anharmonicity in Cv is pronounced and positive.

Study of Randomness in AES Ciphertexts Produced by Randomly Generated S-Boxes and S-Boxes with Various Modulus and Additive Constant Polynomials

NASA Astrophysics Data System (ADS)

Das, Suman; Sadique Uz Zaman, J. K. M.; Ghosh, Ranjan

2016-06-01

In Advanced Encryption Standard (AES), the standard S-Box is conventionally generated by using a particular irreducible polynomial {11B} in GF(28) as the modulus and a particular additive constant polynomial {63} in GF(2), though it can be generated by many other polynomials. In this paper, it has been shown that it is possible to generate secured AES S-Boxes by using some other selected modulus and additive polynomials and also can be generated randomly, using a PRNG like BBS. A comparative study has been made on the randomness of corresponding AES ciphertexts generated, using these S-Boxes, by the NIST Test Suite coded for this paper. It has been found that besides using the standard one, other moduli and additive constants are also able to generate equally or better random ciphertexts; the same is true for random S-Boxes also. As these new types of S-Boxes are user-defined, hence unknown, they are able to prevent linear and differential cryptanalysis. Moreover, they act as additional key-inputs to AES, thus increasing the key-space.

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.

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.

Nature of Dielectric Properties, Electric Modulus and AC Electrical Conductivity of Nanocrystalline ZnIn2Se4 Thin Films

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Attia, A. A.; Ali, H. A. M.; Salem, G. F.; Ismail, M. I.

2018-02-01

The structural characteristics of thermally deposited ZnIn2Se4 thin films were indexed utilizing x-ray diffraction as well as scanning electron microscopy techniques. Dielectric properties, electric modulus and AC electrical conductivity of ZnIn2Se4 thin films were examined in the frequency range from 42 Hz to 106 Hz. The capacitance, conductance and impedance were measured at different temperatures. The dielectric constant and dielectric loss decrease with an increase in frequency. The maximum barrier height was determined from the analysis of the dielectric loss depending on the Giuntini model. The real part of the electric modulus revealed a constant maximum value at higher frequencies and the imaginary part of the electric modulus was characterized by the appearance of dielectric relaxation peaks. The AC electrical conductivity obeyed the Jonscher universal power law. Correlated barrier hopping model was the appropriate mechanism for AC conduction in ZnIn2Se4 thin films. Estimation of the density of states at the Fermi level and activation energy, for AC conduction, was carried out based on the temperature dependence of AC electrical conductivity.

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.

Dielectric Properties of PMMA and its Composites with ZrO2

NASA Astrophysics Data System (ADS)

Sannakki, Basavaraja; Anita

The polymer films of PMMA with different thickness and its composites with ZrO2 at various weight percentages but of same thickness have been studied. The determination of its dielectric properties, dielectric loss, a.conductivity and dielectric modulus were carried out using capacitance measurements of the above samples as a function of frequency, over the range 50 Hz - 5 MHz at room temperature. The films of PMMA and its composites have been characterized using X-Ray Diffractometer. The dielectric permittivity of films of PMMA behaves nonlinearly as frequency increases over the range 50-300 Hz, where as above 300 Hz the values of dielectric constant remains constant. But it is observed that the dielectric constant of PMMA increases as thickness of the film increases. In case of composite films of PMMA with ZrO2 the values of dielectric permittivity decreases gradually up to frequency of around 1 KHz and at higher frequencies it remains constant for all the weight percentages of ZrO2. The complex form of dielectric modulus of PMMA is obtained from the experimentally measured data of dielectric constant and dielectric loss values. The relaxation time of the orientation of dipoles is obtained from the peak value of angular frequency through the plots of imaginary part of electrical modulus as function of frequency. The impedance of PMMA polymer increases as thickness of the films increases. The a c conductivity of PMMA film remains constant up to frequency of 1 MHz and above. It shows a nonlinear phenomenon with peak values at frequency 4 MHz. Shape and size of the nanoparticles of composite film of PMMA with ZrO2 was analyzed by Field Emission Scanning Electron Microscope (FESEM).

Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles

NASA Astrophysics Data System (ADS)

Yang, Ruike; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

2016-11-01

The lattice parameters, cell volume, elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio are calculated at zero pressure, and their values are in excellent agreement with the available data, for TiN, Ti2N and Ti3N2. By using the elastic stability criteria, it is shown that the three structures are all stable. The brittle/ductile behaviors are assessed in the pressures from 0 GPa to 50 GPa. Our calculations present that the performances for TiN, Ti2N and Ti3N2 become from brittle to ductile with pressure rise. The Debye temperature rises as pressure increase. With increasing N content, the enhancement of covalent interactions and decline of metallicity lead to the increase of the micro-hardness. Their constant volume heat capacities increase rapidly in the lower temperature, at a given pressure. At higher temperature, the heat capacities are close to the Dulong-Petit limit, and the heat capacities of TiN and Ti2N are larger than that of c-BN. The thermal expansion coefficients of titanium nitrides are slightly larger than that of c-BN. The band structure and the total Density of States (DOS) are calculated at 0 GPa and 50 GPa. The results show that TiN and Ti2N present metallic character. Ti3N2 present semiconducting character. The band structures have some discrepancies between 0 GPa and 50 GPa. The extent of energy dispersion increases slightly at 50 GPa, which means that the itinerant character of electrons becomes stronger at 50 GPa. The main bonding peaks of TiN, Ti2N and Ti3N2 locate in the range from -10 to 10 eV, which originate from the contribution of valance electron numbers of Ti s, Ti p, Ti d, N s and N p orbits. We can also find that the pressure makes that the total DOS decrease at the Fermi level for Ti2N. The bonding behavior of N-Ti compounds is a combination of covalent and ionic nature. As N content increases, valence band broadens, valence electron concentration increases, and covalent interactions become stronger. This is reflected in shortening of Ti-N bonds.

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.

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.

The effective propagation constants of SH wave in composites reinforced by dispersive parallel nanofibers

NASA Astrophysics Data System (ADS)

Qiang, FangWei; Wei, PeiJun; Li, Li

2012-07-01

In the present paper, the effective propagation constants of elastic SH waves in composites with randomly distributed parallel cylindrical nanofibers are studied. The surface stress effects are considered based on the surface elasticity theory and non-classical interfacial conditions between the nanofiber and the host are derived. The scattering waves from individual nanofibers embedded in an infinite elastic host are obtained by the plane wave expansion method. The scattering waves from all fibers are summed up to obtain the multiple scattering waves. The interactions among random dispersive nanofibers are taken into account by the effective field approximation. The effective propagation constants are obtained by the configurational average of the multiple scattering waves. The effective speed and attenuation of the averaged wave and the associated dynamical effective shear modulus of composites are numerically calculated. Based on the numerical results, the size effects of the nanofibers on the effective propagation constants and the effective modulus are discussed.

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

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.

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.

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

Electronic structure and magnetic properties of quaternary Heusler alloy Co2CrGa1-xGex (x=0-1)

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2015-03-01

The electronic structure of Co-based quaternary Heusler compounds Co2CrGa1-xGex (x=0.00, 0.25, 0.50, 0.75, 1.00) are calculated by first-principles density functional theory. The substitution of Ga by Ge leads to increase in the number of valence electrons. With increasing concentration of Ge, lattice constant decreases linearly whereas bulk modulus and total magnetic moment increases. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element. The calculations show that the alloys with x=0.00, 0.25, 0.50 are not true half-metallic materials whereas alloy with x=0.75, 1.00 exhibit 100% spin polarization at the Fermi level. It shows that the Fermi level can be shifted within the energy-gap to achieve 100% spin polarization. The effect of volumetric and tetragonal strain on magnetic properties is also studied.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

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

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

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.

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.

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

Comparative study of elastic constantd of α-, β- and Cubic- silicon nitride

NASA Astrophysics Data System (ADS)

Yao, Hongzhi; Ouyang, Lizhi; Ching, Wai-Yim

2003-03-01

Silicon nitride is an important structural ceramic and dielectric insulator. Recently, the new high pressure cubic phase of silicon nitride in spinel structure has attracted a lot of attention.^[1] We have carried out a detailed ab-initio calculation of all independent elastic constants for all three phases of Si_3N4 by using the Vienna Ab-initio Simulation Package (VASP) in both LDA and GGA approxmations. The results for β-Si_3N4 are in reasonable agreement with a experimental measurement on single crystal samples.^[2] For cubic-Si_3N4 , The three independent elastic constants are predicted to be C_11 = 504.16 GPa, C_12 = 176.66 GPa, C_44 = 326.65 GPa and a bulk modulus B = 286 GPa. This value is very close to the experimental value of 300 GPa.^[1] All these results will be compared with those obtained by using the OLCAO method based on localized orbital approach.^[3] [1]. Wai-Yim Ching, Yong-Nian Xu, Jukian D. Gale, and Manfred Ruhle, J. Am. Ceram. Soc. 81, 3189 (1998) [2]. R. Vogelgesang, M. Grimsditch, and J. S. Wallace, Appl. Phys. Lett. 76, 8 (2000) [3]. W.Y.Ching, Lizhi Ouyang, and Julian D. Gale, Phys. Rev. B61, 13, (2000)

First-principles study of the structural and elastic properties of AuxV1-x and AuxNb1-x alloys

NASA Astrophysics Data System (ADS)

Al-Zoubi, N.

2018-04-01

Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of AuxV1-x and AuxNb1-x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner-Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au-V system, the equilibrium Wigner-Seitz radius increase as x increases, while for the Au-Nb system, the equilibrium Wigner-Seitz radius is almost constant. The bulk modulus B and C44 for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C‧ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au-V and Au-Nb systems.

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.

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu2(1‑x)Ag2xO)

NASA Astrophysics Data System (ADS)

Musari, A. A.; Joubert, D. P.; Adebayo, G. A.

2018-04-01

Cuprite (Cu2O) is a solid mineral and a compound whose simplicity of preparation, non toxic nature, low band gap and its abundance has made it a prospective candidate for the realisation of low cost photovoltaic applications. The present work successfully dopes Cuprite with Ag ({{{Cu}}}2(1-{{x})}{{{Ag}}}2{{x}}{{O}}) at different concentrations x = 0, 0.25, 0.5, 0.75 and 1, their first-principle calculations of their electronic, dynamical and thermodynamic properties have been investigated extensively within the generalised gradient approximation. Direct band gap energies at {{Γ }} are predicted for all the studied systems. A small bowing parameter for lattice constants ba and bulk modulus bB of 0.4245 \\mathring{{A}} and 0.8747 GPa were obtained when compared to Vegard’s law. The results of phonon dispersion when x = 0 and 1 indicate stability, these agree with available theoretical and experimental results while negative frequencies observed along the Brillouin zone for the doped systems when x = 0.25, 0.5 and 0.75 imply that they are dynamically unstable. The thermodynamic properties between 0 to 800 K were determined using the calculated phonon density of states within the harmonic approximation and the values of the specific heat capacity at constant volume at ambient temperature and the temperature at which lattice vibrations and thermal motion of electrons contribute to the constant volume specific heat capacity are presented for all the systems.

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.

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.

Dielectric and modulus analysis of the photoabsorber Cu2SnS3

NASA Astrophysics Data System (ADS)

Lahlali, S.; Essaleh, L.; Belaqziz, M.; Chehouani, H.; Alimoussa, A.; Djessas, K.; Viallet, B.; Gauffier, J. L.; Cayez, S.

2017-12-01

Dielectric properties of the ternary semiconductor compound Cu2SnS3 is studied for the first time in the high temperature range from 300 °C to 440 °C with the frequency range 1 kHz to 1 MHz. The dielectric constant ε ‧ and dielectric loss tan (δ) were observed to increase with temperature and decrease rapidly with frequency to remains constant at high frequencies. The variation of the dielectric loss Ln (ε ") with L n (ω) was found to follow the empirical law, ε " = B ω m (T). The dielectric data were analyzed using complex electrical modulus M* at various temperatures. The activation energy responsible for the relaxation is estimated from the analysis of the modulus spectra. The value of the hopping barrier potential is estimated from the dielectric loss and compared with the value previously obtained from ac-conductivity. These results are critical for understanding the behavior of based polycrystalline family of Cu2SnS3 for absorber materials in solar-cells.

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.

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.

Distribution trends and influence of 4d transition metal elements (Ru, Rh and Pd) doping on mechanical properties and martensitic transformation temperature of B2-ZrCu phase

NASA Astrophysics Data System (ADS)

Guo, Fuda; Zhan, Yongzhong

2017-12-01

The prediction for distribution trends and effect of three 4d transition metal elements (Ru, Rh and Pd) on mechanical properties and martensitic transformation temperature of B2-ZrCu phase were investigated by first-principles calculations. The convex surface of formation energy suggests that the alloying elements prefer to occupy the Cu sites in B2-ZrCu phase and the dopants studied in present are able to strengthen the phase stability. The calculated results of substitutional formation energy suggest that the distribution trend of dopants in B2-ZrCu phase is Ru > Rh > Pd below the dopant concentration 9 at. %, and the distribution trend is Rh > Pd > Ru from 9 at. % to 12.5 at. %. The elastic constants and mechanical properties including bulk modulus and shear modulus were calculated and discussed. The brittleness/ductility characteristic was investigated using the B/G ratio, Poisson's ratio v and Cauchy pressure Cp. The martensitic transformation temperature (Ms) and melting point (Tm) were predicted by using two cubic elastic moduli (C‧ and C44). The prediction results suggest that only the Ms of Zr8Cu7Pd is higher than the parent. The martensitic transformation temperatures of other compounds decrease with the addition of 4d transition metal dopants. Finally, the electronic structures and electron density different were discussed to reveal the bonding characteristics.

Mechanical Properties of β-Ti-35Nb-2.5Sn Alloy Synthesized by Mechanical Alloying and Pulsed Current Activated Sintering

NASA Astrophysics Data System (ADS)

Omran, Abdel-Nasser; Woo, Kee-Do; Lee, Hyun Bom

2012-12-01

A developed Ti-35 pct Nb-2.5 pct Sn (wt pct) alloy was synthesized by mechanical alloying using high-energy ball-milled powders, and the powder consolidation was done by pulsed current activated sintering (PCAS). The starting powder materials were mixed for 24 hours and then milled by high-energy ball milling (HEBM) for 1, 4, and 12 hours. The bulk solid samples were fabricated by PCAS at 1073 K to 1373 K (800 °C to 1100 °C) for a short time, followed by rapid cooling to 773 K (500 °C). The relative density of the sintered samples was about 93 pct. The Ti was completely transformed from α to β-Ti phase after milling for 12 hours in powder state, and the specimen sintered at 1546 K (1273 °C) was almost transformed to β-Ti phase. The homogeneity of the sintered specimen increased with increasing milling time and sintering temperature, as did its hardness, reaching 400 HV after 12 hours of milling. The Young's modulus was almost constant for all sintered Ti-35 pct Nb-2.5 pct Sn specimens at different milling times. The Young's modulus was low (63.55 to 65.3 GPa) compared to that of the standard alloy of Ti-6Al-4V (100 GPa). The wear resistance of the sintered specimen increased with increasing milling time. The 12-hour milled powder exhibited the best wear resistance.

Mechanics of Constriction during Cell Division: A Variational Approach

PubMed Central

Almendro-Vedia, Victor G.; Monroy, Francisco; Cao, Francisco J.

2013-01-01

During symmetric division cells undergo large constriction deformations at a stable midcell site. Using a variational approach, we investigate the mechanical route for symmetric constriction by computing the bending energy of deformed vesicles with rotational symmetry. Forces required for constriction are explicitly computed at constant area and constant volume, and their values are found to be determined by cell size and bending modulus. For cell-sized vesicles, considering typical bending modulus of , we calculate constriction forces in the range . The instability of symmetrical constriction is shown and quantified with a characteristic coefficient of the order of , thus evidencing that cells need a robust mechanism to stabilize constriction at midcell. PMID:23990888

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.

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.

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.

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.

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.

Elastic medium equivalent to Fresnel's double-refraction crystal.

PubMed

Carcione, José M; Helbig, Klaus

2008-10-01

In 1821, Fresnel obtained the wave surface of an optically biaxial crystal, assuming that light waves are vibrations of the ether in which longitudinal vibrations (P waves) do not propagate. An anisotropic elastic medium mathematically analogous to Fresnel's crystal exists. The medium has four elastic constants: a P-wave modulus, associated with a spherical P wave surface, and three elastic constants, c(44), c(55), and c(66), associated with the shear waves, which are mathematically equivalent to the three dielectric permittivity constants epsilon(11), epsilon(22), and epsilon(33) as follows: mu(0)epsilon(11)<==>rho/c(44), mu(0)epsilon(22)<==>rho/c(55), mu(0)epsilon(33)<==>rho/c(66), where mu(0) is the magnetic permeability of vacuum and rho is the mass density. These relations also represent the equivalence between the elastic and electromagnetic wave velocities along the principal axes of the medium. A complete mathematical equivalence can be obtained by setting the P-wave modulus equal to zero, but this yields an unstable elastic medium (the hypothetical ether). To obtain stability the P-wave velocity has to be assumed infinite (incompressibility). Another equivalent Fresnel's wave surface corresponds to a medium with anomalous polarization. This medium is physically unstable even for a nonzero P-wave modulus.

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

DOE PAGES

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; ...

2016-10-11

Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses,more » and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.« less

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.

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

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).

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.

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).

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.

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

NASA Astrophysics Data System (ADS)

Bouamama, Kh.; Djemia, P.; Benhamida, M.

2015-09-01

First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

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.

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.

Application of the Modified Compaction Material Model to the Analysis of Landmine Detonation in Soil with Various Degrees of Water Saturation

DTIC Science & Technology

2007-01-01

Equation of State R2 – Constant in JWL Equation of State σ – Yield Stress T – Temperature...v – Specific volume w – Constant in JWL Equation of State x – Spatial coordinate y – Spatial coordinate Y – Yield stress Subscripts Comp – Value at...Constant in JWL Equation of State α – Porosity B – Compaction Modulus B1 – Strain Hardening Constant B2 – Constant in JWL Equation of State

Super-Nyquist shaping and processing technologies for high-spectral-efficiency optical systems

NASA Astrophysics Data System (ADS)

Jia, Zhensheng; Chien, Hung-Chang; Zhang, Junwen; Dong, Ze; Cai, Yi; Yu, Jianjun

2013-12-01

The implementations of super-Nyquist pulse generation, both in a digital field using a digital-to-analog converter (DAC) or an optical filter at transmitter side, are introduced. Three corresponding signal processing algorithms at receiver are presented and compared for high spectral-efficiency (SE) optical systems employing the spectral prefiltering. Those algorithms are designed for the mitigation towards inter-symbol-interference (ISI) and inter-channel-interference (ICI) impairments by the bandwidth constraint, including 1-tap constant modulus algorithm (CMA) and 3-tap maximum likelihood sequence estimation (MLSE), regular CMA and digital filter with 2-tap MLSE, and constant multi-modulus algorithm (CMMA) with 2-tap MLSE. The principles and prefiltering tolerance are given through numerical and experimental results.

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...

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

Nonlinear Stress/Strain Behavior of a Synthetic Porous Medium at Seismic Frequencies

NASA Astrophysics Data System (ADS)

Roberts, P. M.; Ibrahim, R. H.

2008-12-01

Laboratory experiments on porous core samples have shown that seismic-band (100 Hz or less) mechanical, axial stress/strain cycling of the porous matrix can influence the transport behavior of fluids and suspended particles during steady-state fluid flow through the cores. In conjunction with these stimulated transport experiments, measurements of the applied dynamic axial stress/strain were made to investigate the nonlinear mechanical response of porous media for a poorly explored range of frequencies from 1 to 40 Hz. A unique core-holder apparatus that applies low-frequency mechanical stress/strain to 2.54-cm-diameter porous samples during constant-rate fluid flow was used for these experiments. Applied stress was measured with a load cell in series with the source and porous sample, and the resulting strain was measured with an LVDT attached to the core face. A synthetic porous system consisting of packed 1-mm-diameter glass beads was used to investigate both stress/strain and stimulated mass-transport behavior under idealized conditions. The bead pack was placed in a rubber sleeve and static confining stresses of 2.4 MPa radial and 1.7 MPa axial were applied to the sample. Sinusoidal stress oscillations were applied to the sample at 1 to 40 Hz over a range of RMS stress amplitude from 37 to 275 kPa. Dynamic stress/strain was measured before and after the core was saturated with deionized water. The slope of the linear portion of each stress/strain hysteresis loop was used to estimate Young's modulus as a function of frequency and amplitude for both the dry and wet sample. The modulus was observed to increase after the dry sample was saturated. For both dry and wet cases, the modulus decreased with increasing dynamic RMS stress amplitude at a constant frequency of 23 Hz. At constant RMS stress amplitude, the modulus increased with increasing frequency for the wet sample but remained constant for the dry sample. The observed nonlinear behavior of Young's modulus and the dependence of stress/strain hysteresis on strain amplitude and frequency have implications on how seismic waves can influence the mechanical properties of granular porous materials in the Earth. This work was funded by the U.S. Department of Energy Basic Energy Sciences Program under the Los Alamos National Laboratory contract no. DE-AC52-06NA25396.

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.

Shear modulus of porcine coronary artery in reference to a new strain measure.

PubMed

Zhang, Wei; Lu, Xiao; Kassab, Ghassan S

2007-11-01

To simplify the stress-strain relationship of blood vessels, we define a logarithmic-exponential (log-exp) strain measure to absorb the nonlinearity. As a result, the constitutive relation between the second Piola-Kirchhoff stress and the log-exp strain can be written as a generalized Hooke's law. In this work, the shear modulus of porcine coronary arteries is determined from the experimental data in inflation-stretch-torsion tests. It is found that the shear modulus with respect to the log-exp strain can be viewed as a material constant in the full range of elasticity, and the incremental shear modulus for Cauchy shear stress and small shear strain at various loading levels can be predicted by the proposed Hooke's law. This result further validates the linear constitutive relation for blood vessels when shear deformation is involved.

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.

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.

Temperature-dependent elasticity of Pb [(Mg0.33Nb0.67 ) 1 -xT ix ] O3

NASA Astrophysics Data System (ADS)

Tennakoon, Sumudu; Gladden, Joseph; Mookherjee, Mainak; Besara, Tiglet; Siegrist, Theo

2017-10-01

Relaxor ferroelectric materials, such as Pb [(Mg0.33Nb0.67 ) 1 -xT ix ] O3 (PMN-PT) with generic stoichiometry, undergo a ferroelectric-to-paraelectric phase transition as a function of temperature. The exact transition characterized by Curie temperature (Tc) varies as a function of chemistry (x ), i.e., the concentration of Ti. In this study, we investigated the structural phase transition by exploring the temperature dependence of the single-crystal elastic properties of Pb [(Mg0.33Nb0.67 ) 0.7T i0.3 ] O3 , i.e., x ≈0.3 . We used resonant ultrasound spectroscopy to determine the elasticity at elevated temperatures, from which Tc=398 ±5 K for PMN-PT (x ≈0.3 ) was determined. We report the full elastic constant tensor (Ci j={ C11,C12,C44 }), acoustic attenuation (Q-1), longitudinal (VP) and shear (VS) sound velocities, and elastic anisotropy of PMN-PT as a function of temperature for 400 Tc the material first stiffens and reaches maxima in the vicinity of the Burns temperature (Tb˜673 K ), followed by a more typical gradual softening of the elastic constants. Similar temperature-dependent anomalies are also observed with anisotropy and Q-1, with minima in the vicinity of Tb. We used the temperature dependence of Ci j, Q-1, VP,VS , and anisotropy to infer the evolution of polar nanoregions as the material evolved from T >Tc .

Atomistic modeling of high temperature uranium-zirconium alloy structure and thermodynamics

NASA Astrophysics Data System (ADS)

Moore, A. P.; Beeler, B.; Deo, C.; Baskes, M. I.; Okuniewski, M. A.

2015-12-01

A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for application to the high temperature body-centered-cubic uranium-zirconium alloy (γ-U-Zr) phase and employed with molecular dynamics (MD) simulations to investigate the high temperature thermo-physical properties of U-Zr alloys. Uranium-rich U-Zr alloys (e.g. U-10Zr) have been tested and qualified for use as metallic nuclear fuel in U.S. fast reactors such as the Integral Fast Reactor and the Experimental Breeder Reactors, and are a common sub-system of ternary metallic alloys like U-Pu-Zr and U-Zr-Nb. The potential was constructed to ensure that basic properties (e.g., elastic constants, bulk modulus, and formation energies) were in agreement with first principles calculations and experimental results. After which, slight adjustments were made to the potential to fit the known thermal properties and thermodynamics of the system. The potentials successfully reproduce the experimental melting point, enthalpy of fusion, volume change upon melting, thermal expansion, and the heat capacity of pure U and Zr. Simulations of the U-Zr system are found to be in good agreement with experimental thermal expansion values, Vegard's law for the lattice constants, and the experimental enthalpy of mixing. This is the first simulation to reproduce the experimental thermodynamics of the high temperature γ-U-Zr metallic alloy system. The MEAM potential is then used to explore thermodynamics properties of the high temperature U-Zr system including the constant volume heat capacity, isothermal compressibility, adiabatic index, and the Grüneisen parameters.

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

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

Mallow, Anne M; Abdelaziz, Omar; Graham, Samuel

The thermal charging performance of phase change materials, specifically paraffin wax, combined with compressed expanded natural graphite foam is studied under constant heat flux and constant temperature conditions. By varying the heat flux between 0.39 W/cm2 and 1.55 W/cm2 or maintaining a boundary temperature of 60 C for four graphite foam bulk densities, the impact on the rate of thermal energy storage is discussed. Thermal charging experiments indicate that thermal conductivity of the composite is an insufficient metric to compare the influence of graphite foam on the rate of thermal energy storage of the PCM composite. By dividing the latentmore » heat of the composite by the time to melt for various boundary conditions and graphite foam bulk densities, it is determined that bulk density selection is dependent on the applied boundary condition. A greater bulk density is advantageous for samples exposed to a constant temperature near the melting temperature as compared to constant heat flux conditions where a lower bulk density is adequate. Furthermore, the anisotropic nature of graphite foam bulk densities greater than 50 kg/m3 is shown to have an insignificant impact on the rate of thermal charging. These experimental results are used to validate a computational model for future use in the design of thermal batteries for waste heat recovery.« less

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.

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 study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

NASA Astrophysics Data System (ADS)

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

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

Spatially Tailored and Functionally Graded Light-Weight Structures for Optimum Mechanical Performance

DTIC Science & Technology

2008-01-15

grading scheme involves embedding particles only in the outer layers of a laminate , achieving maximal increases in bending stiffness with a minimum...by Eq. (19), with d=2. Longitudinal-transverse shear modulus The shear modulus for distortion of the laminate in axes with one direction aligned...The effective Poisson’s ratio νeLT is dictated by the other material constants of the laminate (Hill, 1964; Torquato, 2001): 12 νe LT = ν f + ν

Non-mineralized fibrocartilage shows the lowest elastic modulus in the rabbit supraspinatus tendon insertion: measurement with scanning acoustic microscopy.

PubMed

Sano, Hirotaka; Saijo, Yoshifumi; Kokubun, Shoichi

2006-01-01

The acoustic properties of rabbit supraspinatus tendon insertions were measured by scanning acoustic microscopy. After cutting parallel to the supraspinatus tendon fibers, specimens were fixed with 10% neutralized formalin, embedded in paraffin, and sectioned. Both the sound speed and the attenuation constant were measured at the insertion site. The 2-dimensional distribution of the sound speed and that of the attenuation constant were displayed with color-coded scales. The acoustic properties reflected both the histologic architecture and the collagen type. In the tendon proper and the non-mineralized fibrocartilage, the sound speed and attenuation constant gradually decreased as the predominant collagen type changed from I to II. In the mineralized fibrocartilage, they increased markedly with the mineralization of the fibrocartilaginous tissue. These results indicate that the non-mineralized fibrocartilage shows the lowest elastic modulus among 4 zones at the insertion site, which could be interpreted as an adaptation to various types of biomechanical stress.

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.

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.

Multi-modulus algorithm based on global artificial fish swarm intelligent optimization of DNA encoding sequences.

PubMed

Guo, Y C; Wang, H; Wu, H P; Zhang, M Q

2015-12-21

Aimed to address the defects of the large mean square error (MSE), and the slow convergence speed in equalizing the multi-modulus signals of the constant modulus algorithm (CMA), a multi-modulus algorithm (MMA) based on global artificial fish swarm (GAFS) intelligent optimization of DNA encoding sequences (GAFS-DNA-MMA) was proposed. To improve the convergence rate and reduce the MSE, this proposed algorithm adopted an encoding method based on DNA nucleotide chains to provide a possible solution to the problem. Furthermore, the GAFS algorithm, with its fast convergence and global search ability, was used to find the best sequence. The real and imaginary parts of the initial optimal weight vector of MMA were obtained through DNA coding of the best sequence. The simulation results show that the proposed algorithm has a faster convergence speed and smaller MSE in comparison with the CMA, the MMA, and the AFS-DNA-MMA.

Calibration-free portable Young's-modulus tester with isolated langasite oscillator.

PubMed

Ogi, Hirotsugu; Sakamoto, Yuto; Hirao, Masahiko

2014-09-01

A ballpoint-pen-type portable ultrasonic oscillator is developed for quantitative measurement of Young's modulus on a solid. It consists of an electrodeless rod-shaped langasite oscillator with a tungsten-carbide spherical-shaped tip at the end, permanent magnets for making a constant force at the contact interface, and antennas for exciting and detecting the longitudinal vibration contactlessly. The resonance frequency of the oscillator is changed by contact with the specimen, reflecting Young's modulus of the specimen at the contact area. The langasite oscillator is supported at the nodal points so that its acoustical contact occurs only at the specimen, making a calibration-free measurement realistic. Young's moduli of various specimens were evaluated within 15% error just by touching the specimens with the probe. The error becomes smaller than 10% for lower Young-modulus materials (<∼150 GPa). Copyright © 2014 Elsevier B.V. All rights reserved.

Optoelectronic and transport properties of LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) semiconductors

NASA Astrophysics Data System (ADS)

Shah, Syed Hatim; Khan, Shah Haider; Laref, A.; Murtaza, G.

2018-02-01

Half-Heusler compounds LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) are comprehensively investigated using state of the art full potential linearized augmented plane wave (FP-LAPW) method. Stable geometry of the compounds obtained through energy minimization procedure. Lattice constant increased while bulk modulus decreased in replacing the ions of size increasing from top to bottom of the periodic table. Band structure calculations show LiInGe and LiInSn as direct bandgap while LiAlSi, LiInGe and LiGaSn indirect bandgap semiconductors. Density of states demonstrates mixed s, p, d states of cations and anions in the valence and conduction bands. These compounds have mixed ionic and covalent bonding. Compounds show dominant optical response in the visible and low frequency ultraviolet energy region. The transport properties of the compounds are described in terms of Seebeck coefficient, electrical and thermal conductivities. The calculated figure of merit of LiAlSi is in good agreement with the recent experimental results.

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.

An analytical model of the mechanical properties of bulk coal under confined stress

USGS Publications Warehouse

Wang, G.X.; Wang, Z.T.; Rudolph, V.; Massarotto, P.; Finley, R.J.

2007-01-01

This paper presents the development of an analytical model which can be used to relate the structural parameters of coal to its mechanical properties such as elastic modulus and Poisson's ratio under a confined stress condition. This model is developed primarily to support process modeling of coalbed methane (CBM) or CO2-enhanced CBM (ECBM) recovery from coal seam. It applied an innovative approach by which stresses acting on and strains occurring in coal are successively combined in rectangular coordinates, leading to the aggregated mechanical constants. These mechanical properties represent important information for improving CBM/ECBM simulations and incorporating within these considerations of directional permeability. The model, consisting of constitutive equations which implement a mechanically consistent stress-strains correlation, can be used as a generalized tool to study the mechanical and fluid behaviors of coal composites. An example using the model to predict the stress-strain correlation of coal under triaxial confined stress by accounting for the elastic and brittle (non-elastic) deformations is discussed. The result shows a good agreement between the prediction and the experimental measurement. ?? 2007 Elsevier Ltd. All rights reserved.

First principles calculation of elastic and magnetic properties of Cr-based full-Heusler alloys

NASA Astrophysics Data System (ADS)

Aly, Samy H.; Shabara, Reham M.

2014-06-01

We present an ab-initio study of the elastic and magnetic properties of Cr-based full-Heusler alloys within the first-principles density functional theory. The lattice constant, magnetic moment, bulk modulus and density of states are calculated using the full-potential nonorthogonal local-orbital minimum basis (FPLO) code in the Generalized Gradient Approximation (GGA) scheme. Only the two alloys Co2CrSi and Fe2CrSi are half-metallic with energy gaps of 0.88 and 0.55 eV in the spin-down channel respectively. We have predicted the metallicity state for Fe2CrSb, Ni2CrIn, Cu2CrIn, and Cu2CrSi alloys. Fe2CrSb shows a strong pressure dependent, e.g. exhibits metallicity at zero pressure and turns into a half-metal at P≥10 GPa. The total and partial magnetic moments of these alloys were studied under higher pressure, e.g. in Co2CrIn, the total magnetic moment is almost unchanged under higher pressure up to 500 GPa.

The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

NASA Astrophysics Data System (ADS)

Hamioud, Farida; Mubarak, A. A.

2017-09-01

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as p-type doping alloys.

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.

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.

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.

The Effect of Microstructure and Pre-strain on the Change in Apparent Young's Modulus of a Dual-Phase Steel

NASA Astrophysics Data System (ADS)

Kupke, A.; Hodgson, P. D.; Weiss, M.

2017-07-01

The elastic recovery in dual-phase (DP) steels is not a linear process and changes with plastic deformation. The level of change in the apparent Young's modulus has been reported to depend on material composition and microstructure, but most previous experimental studies were limited to industrial DP steels and led to contradicting results. This work represents a first fundamental study that investigates the separate and combined effect of phase volume fraction and hardness on the change in apparent Young's modulus in DP steel. A common automotive DP steel (DP780) is heat treated to obtain seven different combinations of martensite and ferrite volume fraction and hardness while keeping the chemical composition as well as the shape of the martensite and ferrite phases unchanged. Loading-unloading tests were performed to analyze the chord modulus at various levels of pre-strain. The results suggest that the point of saturation of the chord modulus with pre-strain depends on the morphology of the microstructure, occurring earlier for microstructures consisting of ferrite grains surrounded by martensite laths. It is further revealed that the reduction of the apparent Young's modulus, which is the difference between the material's initial Young's modulus and the chord modulus, increases with martensite hardness if the martensite volume fraction is kept constant. A higher martensite volume fraction initially elevates the reduction of the apparent Young's modulus. After a critical volume fraction of martensite phase of 35%, a decrease in apparent Young's modulus reduction was observed. A comparison of the plastic unloading strain suggests that the mechanisms leading to a reduction in apparent Young's modulus are strongest for the microstructure consisting of 35% martensite volume fraction.

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

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.

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.

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.

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

Dielectric and modulus studies of polycrystalline BaZrO3 ceramic

NASA Astrophysics Data System (ADS)

Saini, Deepash S.; Singh, Sunder; Kumar, Anil; Bhattacharya, D.

2018-05-01

In the present work, dielectric and modulus studies of polycrystalline BaZrO3 ceramic, prepared by modified combustion method followed by conventional sintering, are investigated over the frequency range of 100 Hz to 106 Hz at different temperatures from 250 to 500 °C in air. The high value of dielectric constant (ɛ' ˜ 103) of BaZrO3 at high temperature and low frequency can be attributed to the Maxwell-Wagner polarization mechanism as well as to the thermally activated mechanism of charge carriers. Electric modulus reveal two type relaxations in the 250 °C to 800 °C temperature region as studied at different frequencies over 100 Hz to 106 Hz in air.

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.

Effect of gas adsorption on acoustic wave propagation in MFI zeolite membrane materials: experiment and molecular simulation.

PubMed

Manga, Etoungh D; Blasco, Hugues; Da-Costa, Philippe; Drobek, Martin; Ayral, André; Le Clezio, Emmanuel; Despaux, Gilles; Coasne, Benoit; Julbe, Anne

2014-09-02

The present study reports on the development of a characterization method of porous membrane materials which consists of considering their acoustic properties upon gas adsorption. Using acoustic microscopy experiments and atomistic molecular simulations for helium adsorbed in a silicalite-1 zeolite membrane layer, we showed that acoustic wave propagation could be used, in principle, for controlling the membranes operando. Molecular simulations, which were found to fit experimental data, showed that the compressional modulus of the composite system consisting of silicalite-1 with adsorbed He increases linearly with the He adsorbed amount while its shear modulus remains constant in a large range of applied pressures. These results suggest that the longitudinal and Rayleigh wave velocities (VL and VR) depend on the He adsorbed amount whereas the transverse wave velocity VT remains constant.

Inflation from higher dimensions

NASA Astrophysics Data System (ADS)

Nakada, Hiroshi; Ketov, Sergei V.

2017-12-01

We derive the scalar potential in four spacetime dimensions from an eight-dimensional (R +γ R4-2 Λ -F42) gravity model in the presence of the 4-form F4, with the (modified gravity) coupling constant γ and the cosmological constant Λ , by using the flux compactification of four extra dimensions on a 4-sphere with the warp factor. The scalar potential depends upon two scalar fields: the scalaron and the 4-sphere volume modulus. We demonstrate that it gives rise to a viable description of cosmological inflation in the early universe, with the scalaron playing the role of inflaton and the volume modulus to be (almost) stabilized at its minimum. We also speculate about a possibility of embedding our model in eight dimensions into a modified eight-dimensional supergavity that, in its turn, arises from a modified eleven-dimensional supergravity.

Simulation of hydrocephalus condition in infant head

NASA Astrophysics Data System (ADS)

Wijayanti, Erna; Arif, Idam

2014-03-01

Hydrocephalus is a condition of an excessive of cerebrospinal fluid in brain. In this paper, we try to simulate the behavior of hydrocephalus conditions in infant head by using a hydro-elastic model which is combined with orthotropic elastic skull and with the addition of suture that divide the skull into two lobes. The model then gives predictions for the case of stenosis aqueduct by varying the cerebral aqueduct diameter, time constant and brain elastic modulus. The hydrocephalus condition which is shown by the significant value of ventricle displacement, as the result shows, is occurred when the aqueduct is as resistant as brain parenchyma for the flow of cerebrospinal fluid. The decrement of brain elastic modulus causes brain parenchyma displacement value approach ventricle displacement value. The smaller of time constant value causes the smaller value of ventricle displacement.

The elastic properties of cancerous skin: Poisson's ratio and Young's modulus.

PubMed

Tilleman, Tamara Raveh; Tilleman, Michael M; Neumann, Martino H A

2004-12-01

The physical properties of cancerous skin tissue have rarely been measured in either fresh or frozen skin specimens. Of interest are the elastic properties associated with the skin's ability to deform, i.e., to stretch and compress. Two constants--Young's modulus and Poisson's ratio--represent the basic elastic behavior pattern of any elastic material, including skin. The former relates the applied stress on a specimen to its deformation via Hooke's law, while the latter is the ratio between the axial and lateral strains. To investigate the elastic properties of cancerous skin tissue. For this purpose 23 consecutive cancerous tissue specimens prepared during Mohs micrographic surgery were analyzed. From these specimens we calculated the change in radial length (defined as the radial strain) and the change in tissue thickness (defined as axial strain). Based on the above two strains we determined a Poisson ratio of 0.43 +/- 0.12 and an average Young modulus of 52 KPa. Defining the elastic properties of cancerous skin may become the first step in turning elasticity into a clinical tool. Correlating these constants with the histopathologic features of a cancerous tissue can contribute an additional non-invasive, in vivo and in vitro diagnostic tool.

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.

Internally Consistent Single-Crystal Elasticity of (Mg0.89Fe0.11)2SiO4 Wadsleyite at High Pressures and High Temperatures

NASA Astrophysics Data System (ADS)

Buchen, J.; Marquardt, H.; Kurnosov, A.; Boffa Ballaran, T.; Speziale, S.; Kawazoe, T.

2016-12-01

The transition zone in Earth's upper mantle attains a pivotal role in deep Earth dynamics. Various scenarios for the fate of subducted lithospheric slabs have been identified from seismic tomographic images while petrological observations point to potential reservoirs of volatile elements in the transition zone. Among the mineral phases expected to assemble a mantle rock at depths between 410 km and 520 km, wadsleyite stands out with a remarkable hydrogen storage capacity of several weight percent H2O, a volume fraction of about 60 % for a pyrolitic mantle composition, and the potential to cause seismic anisotropy. Interpretations of seismological observations in terms of the thermal and mineralogical state of the upper transition zone rely on the elastic properties of wadsleyite at the prevailing conditions of pressure and temperature including its elastic anisotropy. We have determined internally consistent single-crystal elastic constants for wadsleyite with a relevant composition ((Mg0.89Fe0.11)1.98H0.04SiO4, 0.25(3) wt-% H2O) up to a pressure of 16 GPa at room temperature and conducted first measurements at combined high pressures and high temperatures. Single-crystal segments were cut from oriented thin sections with a focused ion beam and complementary orientations loaded together into the same pressure chamber of resistively heated diamond anvil cells. Using this two-sample approach and a combination of Brillouin spectroscopy and single-crystal X-ray diffraction, all nine independent elastic constants can be obtained under consistent conditions of pressure and temperature. Comparison of our room temperature results with those reported for wadsleyites with different iron contents suggests a very small effect of Fe-Mg substitution on the bulk modulus while the shear modulus decreases with increasing iron content. This differential effect of iron on the elastic moduli bears the potential to be seismically distinguishable from the signatures of temperature or other chemical substituents like volatile elements. The two-sample approach is currently being extended to four crystal segments to directly quantify the effect of hydrogen incorporation on the elastic behavior of iron-bearing wadsleyite.

Constraining Bulk Densities of Near-Earth Asteroid Surfaces from Radar Observations Using Laboratory Measurements of Permittivity

NASA Astrophysics Data System (ADS)

Hickson, D. C.; Boivin, A.; Daly, M. G.; Ghent, R. R.; Nolan, M. C.; Tait, K.; Cunje, A.; Tsai, C. A.

2017-12-01

Planetary radar is widely used to survey the Near-Earth Asteroid (NEA) population and can provide insight into target shapes, sizes, and spin states. The dual-polarization reflectivity is sensitive to surface roughness as well as material properties, specifically the real part of the complex permittivity, or dielectric constant. Knowledge of the behavior of the dielectric constant of asteroid regolith analogue material with environmental parameters can be used to inversely solve for such parameters, such as bulk density, from radar observations. In this study laboratory measurements of the complex permittivity of powdered aluminum oxide and dunite samples are performed in a low-pressure environment chamber using a coaxial transmission line from roughly 1 GHz to 8.5 GHz. The bulk densities of the samples are varied across the measurements by incrementally adding silica aerogel, a low-density material with a very low dielectric constant. This allows the alteration of the proportions of void space to solid particle grains to achieve microgravity-relevant porosities without significantly altering the dielectric properties of the powder sample. The data are then modeled using various electromagnetic mixing equations to characterize the change in dielectric constant with increasing volume fractions of void space (decreasing bulk density). Using spectral analogues as constraints on the composition of NEAs allows us to calculate the range in bulk densities in the near surface of NEAs that have been observed by planetary radar. Utilizing existing radar data from Arecibo Observatory we calculate the bulk density in the near-surface on (101955) Bennu, the target of NASA's OSIRIS-Rex mission, to be ρ = 1.27 ± 0.33 g cm-3 based on an average of the likely range in particle density and dielectric constant of the regolith material.

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.

Combination of poroelasticity theory and constant strain rate test in modelling land subsidence due to groundwater extraction

NASA Astrophysics Data System (ADS)

Pham, Tien Hung; Rühaak, Wolfram; Sass, Ingo

2017-04-01

Extensive groundwater extraction leads to a drawdown of the ground water table. Consequently, soil effective stress increases and can cause land subsidence. Analysis of land subsidence generally requires a numerical model based on poroelasticity theory, which was first proposed by Biot (1941). In the review of regional land subsidence accompanying groundwater extraction, Galloway and Burbey (2011) stated that more research and application is needed in coupling of stress-dependent land subsidence process. In geotechnical field, the constant rate of strain tests (CRS) was first introduced in 1969 (Smith and Wahls 1969) and was standardized in 1982 through the designation D4186-82 by American Society for Testing and Materials. From the reading values of CRS tests, the stress-dependent parameters of poroelasticity model can be calculated. So far, there is no research to link poroelasticity theory with CRS tests in modelling land subsidence due to groundwater extraction. One dimensional CRS tests using conventional compression cell and three dimension CRS tests using Rowe cell were performed. The tests were also modelled by using finite element method with mixed elements. Back analysis technique is used to find the suitable values of hydraulic conductivity and bulk modulus that depend on the stress or void ratio. Finally, the obtained results are used in land subsidence models. Biot, M. A. (1941). "General theory of three-dimensional consolidation." Journal of applied physics 12(2): 155-164. Galloway, D. L. and T. J. Burbey (2011). "Review: Regional land subsidence accompanying groundwater extraction." Hydrogeology Journal 19(8): 1459-1486. Smith, R. E. and H. E. Wahls (1969). "Consolidation under constant rates of strain." Journal of Soil Mechanics & Foundations Div.

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.

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.

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.

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.

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.

Modeling of Failure Mechanisms in Composites With Z-Pins-Damage Validation of Z-Pin Reinforced Co-Cured Composite Laminates

DTIC Science & Technology

2011-04-01

there it is a computer implementation of the method just introduced. It uses Scilab ® programming language, and the Young modulus is calculated as final...laminate without Z-pins, its thickness, lamina stacking sequence and lamina’s engineering elastic constants, the second Scilab ® code can be used to find...EL thickness, the second Scilab ® code is employed once again; this time, though, a new Young’s modulus estimate would be produced. On the other hand

Measurement of leaky Lamb wave dispersion curves with application on coating characterization

NASA Astrophysics Data System (ADS)

Lee, Yung-Chun; Cheng, Sheng Wen

2001-04-01

This paper describes a new measurement system for measuring dispersion curves of leaky Lamb waves. The measurement system is based on a focusing PVDF transducer, the defocusing measurement, the V(f,z) waveform processing method, and an image displaying technique. The measurement system is applied for the determination of thin-film elastic properties, namely Young's modulus and shear modulus, by the inversion of dispersion curves measured from a thin-film/plate configuration. Elastic constants of electro-deposited nickel layers are determined with this method.

Influence of Metal Ion and Polymer Core on the Melt Rheology of Metallosupramolecular Films

DTIC Science & Technology

2012-01-01

60:40, ( F ) 50:50. Storage modulus (triangles), loss modulus (circles), and complex viscosity (squares) vs oscillatory angular frequency. Tref = 30 C...λω), where n is the number of cross-links per unit volume, kB is Boltzmann’s constant, T is temperature, and f (λω) is a function describing the...system at hand. For linear polymer melts n can be written as FNA/M where F is the mass density, NA is Avogadro’s number, andM is molecular weight

Evaluation of mechanical and transport properties of Zr2CoSi Heusler alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Khandy, S. A.; Bhat, T. M.; Gupta, D. C.

2017-05-01

Systematic investigation of mechanical and transport properties of Zr2CoSi within the density functional theory have been analysed. From the elastic constants, the shear modulus, Young's modulus, Poisson's ratio, we conclude the ductile nature of alloy. Thermoelectric properties show that Zr2CoSi as an n-type thermoelectric material with a higher increase in Seebeck coefficient with temperature. Further the power factor analysis confirms the heavily doping of the alloy fruitful for increase in thermoelectric performance and its use for the future thermoelectric spin generators.

Elastic and transport properties of topological semimetal ZrTe

NASA Astrophysics Data System (ADS)

Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li

2017-11-01

Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable information for ZrTe-based nano-electronics devices, and motivate further experimental works to study elastic and transport properties of ZrTe.

Characterizing a Mississippian Carbonate Reservoir for CO2-EOR and Carbon Geosequestration: Applicability of Existing Rock Physics Models and Implications to Feasibility of a Time Lapse Monitoring Program in the Wellington Oil Field, Sumner County, Kansas.

NASA Astrophysics Data System (ADS)

Lueck, A. J.; Raef, A. E.

2015-12-01

This study will focus on characterizing subsurface rock formations of the Wellington Field, in Sumner County, Kansas, for both geosequestration of carbon dioxide (CO2) in the saline Arbuckle formation and enhanced oil recovery of a depleting Mississippian oil reservoir. Multi-scale data including lithofacies core samples, X-ray diffraction, digital rock physics scans, scanning electron microscope (SEM) imaging, well log data including sonic and dipole sonic, and surface 3D seismic reflection data will be integrated to establish and/or validate a new or existing rock physics model that best represents our reservoir rock types and characteristics. We will acquire compressional wave velocity and shear wave velocity data from Mississippian and Arbuckle cores by running ultrasonic tests using an Ult 100 Ultrasonic System and a 12 ton hydraulic jack located in the geophysics lab in Thompson Hall at Kansas State University. The elastic constants Young's Modulus, Bulk Modulus, Shear (Rigidity) Modulus and Poisson's Ratio will be extracted from these velocity data. Ultrasonic velocities will also be compared to sonic and dipole sonic log data from the Wellington 1-32 well. These data will be integrated to validate a lithofacies classification statistical model, which will be and partially has been applied to the largely unknown saline Arbuckle formation, with hopes for a connection, perhaps via Poisson's ratio, allowing a time-lapse seismic feasibility assessment and potentially developing a transformation of compressional wave sonic velocities to shear wave sonic for all wells, where compressional wave sonic is available. We will also be testing our rock physics model by predicting effects of changing effective (brine + CO2 +hydrocarbon) fluid composition on seismic properties and the implications on feasibility of seismic monitoring. Lessons learned from characterizing the Mississippian are essential to understanding the potential of utilizing similar workflows for the much less known saline aquifer of the Arbuckle in south central Kansas.

Study of electrical properties of Sc doped BaFe12O19 ceramic using dielectric, impedance, modulus spectroscopy and AC conductivity

NASA Astrophysics Data System (ADS)

Gupta, Surbhi; Deshpande, S. K.; Sathe, V. G.; Siruguri, V.

2018-04-01

We present dielectric, complex impedance, modulus spectroscopy and AC conductivity studies of the compound BaFe10Sc2O19 as a function of temperature and frequency to understand the conduction mechanism. The variation in complex dielectric constant with frequency and temperature were analyzed on the basis of Maxwell-Wagner-Koop's theory and charge hopping between ferrous and ferric ions. The complex impedance spectroscopy study shows only grain contribution whereas complex modulus plot shows two semicircular arcs which indicate both grain and grain boundary contributions in conduction mechanism. AC conductivity has also been evaluated which follows the Jonscher's law. The activation energy calculated from temperature dependence of DC conductivity comes out to be Ea˜ 0.31eV.

Estimation of Slow Crack Growth Parameters for Constant Stress-Rate Test Data of Advanced Ceramics and Glass by the Individual Data and Arithmetic Mean Methods

NASA Technical Reports Server (NTRS)

Choi, Sung R.; Salem, Jonathan A.; Holland, Frederic A.

1997-01-01

The two estimation methods, individual data and arithmetic mean methods, were used to determine the slow crack growth (SCG) parameters (n and D) of advanced ceramics and glass from a large number of room- and elevated-temperature constant stress-rate ('dynamic fatigue') test data. For ceramic materials with Weibull modulus greater than 10, the difference in the SCG parameters between the two estimation methods was negligible; whereas, for glass specimens exhibiting Weibull modulus of about 3, the difference was amplified, resulting in a maximum difference of 16 and 13 %, respectively, in n and D. Of the two SCG parameters, the parameter n was more sensitive to the estimation method than the other. The coefficient of variation in n was found to be somewhat greater in the individual data method than in the arithmetic mean method.

Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects

NASA Astrophysics Data System (ADS)

Lv, Zhen-Long; Cui, Hong-Ling; Wang, Hui; Li, Xiao-Hong; Ji, Guang-Fu

2017-04-01

SrClF is an important optical crystal and can be used as pressure gauge in diamond anvil cell at high pressure. In this work, we performed a systematic study on the structural, electronic and elastic properties of SrClF under pressure, as well as its thermal conductivity, by first-principles calculation. Different exchange-correlation functionals were tested and PBESOL was finally chosen to study these properties of SrClF. Studies reveal that SrClF has a bulk modulus of about 56.2 GPa (by fitting equation of states) or 54.3 GPa (derived from elastic constants), which agree well with the experimental result. SrClF is mechanically and dynamically stable up to 50 GPa. Its elastic constants increase with the applied pressure, but its mechanical anisotropy deteriorates as the pressure increases. Investigation of its electronic properties reveals that SrClF is a direct band-gap insulator with a gap value of 5.73 eV at 0 GPa, which decreases with the increasing pressure and the reason is found by analysing the partial density of states. Based on the calculated phonon dispersion curves, thermal conductivity of SrClF is predicated. At ambient conditions, the predicted thermal conductivity is about 3.74 Wm-1 K-1, while that obtained using the simplified Slack model give a slightly larger value of 4.62 Wm-1 K-1.

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.

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.

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.

Effect of organo clay on curing, mechanical and dielectric properties of NR/SBR blends

NASA Astrophysics Data System (ADS)

Ravikumar, K.; Joseph, Reji; Ravichandran, K.

2018-04-01

Natural rubber (NR) and styrene butadiene rubber (SBR) based elastomeric blends reinforced with organically modified Sodium bentonite clay were prepared by two roll mills. Vulcanization parameters such as minimum and maximum torque values scorch and cure times are measured by Oscillating Disc Rheometer. Mechanical properties such as Tensile strength, modulus at 100%, 200% and 300% elongation and elongation at break and Hardness were measured by Universal testing machine and Durometer Shore A hardness meter respectively. Dielectric properties such as dielectric constant (ε’), dissipation factor (tanδ) and volume resistivity (ρv) were measured at room temperature. The curing studies show that torque values are increasing in NR/SBR blends by increase NR content. The scorch and optimum cure time in NR/SBR blends reinforced organo modified clay was found through increase in the SBR content. This may be due to better processing safety of the NR/SBR blends reinforced with organo modified clay. Mechanical properties show that addition of SBR in blends, tensile strength, elongation modulus increases, but 100% modulus slightly increases and no change was observed in Hardness. Dielectric studies show that dielectric constant of NR and SBR rubbers are almost same, it may due to their non-polar nature. But addition of SBR in NR/SBR blend, dielectric constant gradually increases and maximum value observed at 50/50 ratio. But no considerable change was observed in dissipation factor. Frequency dependant resistivity shows that volume resistivity was not changed with respect to frequency up to 3.5 kHz and beyond that the frequency dependence resistivity was found.

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.

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.

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.

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

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.

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.

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM)

PubMed Central

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-01-01

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing “bottleneck”. This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing. PMID:28880229

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM).

PubMed

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-09-07

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing "bottleneck". This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing.

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

Elasticity study of textured barium strontium titanate thin films by X-ray diffraction and laser acoustic waves

NASA Astrophysics Data System (ADS)

Chaabani, Anouar; Njeh, Anouar; Donner, Wolfgang; Klein, Andreas; Hédi Ben Ghozlen, Mohamed

2017-05-01

Ba0.65Sr0.35TiO3 (BST) thin films of 300 nm were deposited on Pt(111)/TiO2/SiO2/Si(001) substrates by radio frequency magnetron sputtering. Two thin films with different (111) and (001) fiber textures were prepared. X-ray diffraction was applied to measure texture. The raw pole figure data were further processed using the MTEX quantitative texture analysis software for plotting pole figures and calculating elastic constants and Young’s modulus from the orientation distribution function (ODF) for each type of textured fiber. The calculated elastic constants were used in the theoretical studies of surface acoustics waves (SAW) propagating in two types of multilayered BST systems. Theoretical dispersion curves were plotted by the application of the ordinary differential equation (ODE) and the stiffness matrix methods (SMM). A laser acoustic waves (LAW) technique was applied to generate surface acoustic waves (SAW) propagating in the BST films, and from a recursive process, the effective Young’s modulus are determined for the two samples. These methods are used to extract and compare elastic properties of two types of BST films, and quantify the influence of texture on the direction-dependent Young’s modulus.

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.

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

Stan, Camelia V.; Dutta, Rajkrishna; White, Claire E.

Lead fluoride, PbF 2, was investigated experimentally in the laser-heated diamond anvil cell by x-ray diffraction to pressures of 75 GPa at room temperature and to 64.5 GPa and 2430 K, as well as through first-principles density functional theory calculations up to 70 GPa. During room temperature compression, no discontinuous changes in the x-ray diffraction pattern or volume were observed, but the lattice parameters displayed highly anomalous trends between 10-22 GPa with enhanced compressibility along the a direction and reduced or even negative compressibility along b and c. Theoretical calculations of valence electron densities at 22 GPa showed that α-PbFmore » 2 underwent a pressure-induced isosymmetric phase transition to a postcotunnite Co 2Si structure and also revealed the detailed atomic rearrangements associated with the development of an extra Pb-F bond in the high-pressure phase. Our x-ray results and theoretical calculations are consistent with an isosymmetric phase transition smoothly occurring over 10-22 GPa rather than abruptly as previously suggested. The characteristic values for the cell constants a/c and (a+c)/b, which are used to distinguish among cotunnite-, Co 2Si-, and Ni 2In-type phases, require modification based on our results. An equation of state fit yields a bulk modulus, K 0, of 72(3) GPa for the cotunnite-type, and an ambient-pressure volume, V 0, of 182(2)Å 3, and K 0=81(4)GPa for the Co 2Si-type phase when fixing the pressure derivative of the bulk modulus, K 0'=4. Upon heating above 1200 K at pressures at or above 25.9 GPa, PbF 2 partially transformed to the hexagonal Ni 2In-type phase but wholly or partially reverted back to Co 2Si-type phase upon temperature quench. From 43-65 GPa, nearly complete transformation to the Ni 2In-type PbF 2 was observed at high temperature, but the material partially transformed back to the orthorhombic phase upon temperature quench. Our results show that high-pressure behavior of PbF 2 is distinct from that of the alkaline earth fluorides with similar ionic radii. These results also have relevance to understanding the behavior of lanthanide and actinide dioxides, which have been predicted theoretically to exhibit similar isosymmetric transitions at Mbar pressures.« less

High-pressure polymorphism of Pb F 2 to 75 GPa

DOE PAGES

Stan, Camelia V.; Dutta, Rajkrishna; White, Claire E.; ...

2016-07-06

Lead fluoride, PbF 2, was investigated experimentally in the laser-heated diamond anvil cell by x-ray diffraction to pressures of 75 GPa at room temperature and to 64.5 GPa and 2430 K, as well as through first-principles density functional theory calculations up to 70 GPa. During room temperature compression, no discontinuous changes in the x-ray diffraction pattern or volume were observed, but the lattice parameters displayed highly anomalous trends between 10-22 GPa with enhanced compressibility along the a direction and reduced or even negative compressibility along b and c. Theoretical calculations of valence electron densities at 22 GPa showed that α-PbFmore » 2 underwent a pressure-induced isosymmetric phase transition to a postcotunnite Co 2Si structure and also revealed the detailed atomic rearrangements associated with the development of an extra Pb-F bond in the high-pressure phase. Our x-ray results and theoretical calculations are consistent with an isosymmetric phase transition smoothly occurring over 10-22 GPa rather than abruptly as previously suggested. The characteristic values for the cell constants a/c and (a+c)/b, which are used to distinguish among cotunnite-, Co 2Si-, and Ni 2In-type phases, require modification based on our results. An equation of state fit yields a bulk modulus, K 0, of 72(3) GPa for the cotunnite-type, and an ambient-pressure volume, V 0, of 182(2)Å 3, and K 0=81(4)GPa for the Co 2Si-type phase when fixing the pressure derivative of the bulk modulus, K 0'=4. Upon heating above 1200 K at pressures at or above 25.9 GPa, PbF 2 partially transformed to the hexagonal Ni 2In-type phase but wholly or partially reverted back to Co 2Si-type phase upon temperature quench. From 43-65 GPa, nearly complete transformation to the Ni 2In-type PbF 2 was observed at high temperature, but the material partially transformed back to the orthorhombic phase upon temperature quench. Our results show that high-pressure behavior of PbF 2 is distinct from that of the alkaline earth fluorides with similar ionic radii. These results also have relevance to understanding the behavior of lanthanide and actinide dioxides, which have been predicted theoretically to exhibit similar isosymmetric transitions at Mbar pressures.« less

High-pressure polymorphism of Pb F2 to 75 GPa

NASA Astrophysics Data System (ADS)

Stan, Camelia V.; Dutta, Rajkrishna; White, Claire E.; Prakapenka, Vitali; Duffy, Thomas S.

2016-07-01

Lead fluoride, Pb F2 , was investigated experimentally in the laser-heated diamond anvil cell by x-ray diffraction to pressures of 75 GPa at room temperature and to 64.5 GPa and 2430 K, as well as through first-principles density functional theory calculations up to 70 GPa. During room temperature compression, no discontinuous changes in the x-ray diffraction pattern or volume were observed, but the lattice parameters displayed highly anomalous trends between 10-22 GPa with enhanced compressibility along the a direction and reduced or even negative compressibility along b and c . Theoretical calculations of valence electron densities at 22 GPa showed that α -Pb F2 underwent a pressure-induced isosymmetric phase transition to a postcotunnite C o2Si structure and also revealed the detailed atomic rearrangements associated with the development of an extra Pb-F bond in the high-pressure phase. Our x-ray results and theoretical calculations are consistent with an isosymmetric phase transition smoothly occurring over 10-22 GPa rather than abruptly as previously suggested. The characteristic values for the cell constants a /c and (a +c )/b , which are used to distinguish among cotunnite-, C o2Si -, and N i2In -type phases, require modification based on our results. An equation of state fit yields a bulk modulus, K0, of 72(3) GPa for the cotunnite-type, and an ambient-pressure volume, V0, of 182 (2 ) Å3 , and K0=81 (4 ) GPa for the C o2Si -type phase when fixing the pressure derivative of the bulk modulus, K0 '=4 . Upon heating above 1200 K at pressures at or above 25.9 GPa, Pb F2 partially transformed to the hexagonal N i2In -type phase but wholly or partially reverted back to C o2Si -type phase upon temperature quench. From 43-65 GPa, nearly complete transformation to the N i2In -type Pb F2 was observed at high temperature, but the material partially transformed back to the orthorhombic phase upon temperature quench. Our results show that high-pressure behavior of Pb F2 is distinct from that of the alkaline earth fluorides with similar ionic radii. Our results also have relevance to understanding the behavior of lanthanide and actinide dioxides, which have been predicted theoretically to exhibit similar isosymmetric transitions at Mbar pressures.

Dielectric relaxation of gamma irradiated muscovite mica

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

Kaur, Navjeet; Singh, Mohan, E-mail: mohansinghphysics@gmail.com; Singh, Lakhwant

2015-03-15

Highlights: • The present article reports the effect of gamma irradiation on the dielectric relaxation characteristics of muscovite mica. • Dielectric and electrical relaxations have been analyzed in the framework of dielectric permittivity, electric modulus and Cole–Cole formalisms. • The frequency dependent electrical conductivity has been rationalized using Johnsher’s universal power law. • The experimentally measured electric modulus and conductivity data have been fitted using Havriliak–Negami dielectric relaxation function. - Abstract: In the present research, the dielectric relaxation of gamma irradiated muscovite mica was studied in the frequency range of 0.1 Hz–10 MHz and temperature range of 653–853 K, usingmore » the dielectric permittivity, electric modulus and conductivity formalisms. The dielectric constants (ϵ′ and ϵ′′) are found to be high for gamma irradiated muscovite mica as compared to the pristine sample. The frequency dependence of the imaginary part of complex electric modulus (M′′) and dc conductivity data conforms Arrhenius law with single value of activation energy for pristine sample and two values of activation energy for gamma irradiated mica sample. The experimentally assessed electric modulus and conductivity information have been interpreted by the Havriliak–Negami dielectric relaxation explanation. Using the Cole–Cole framework, an analysis of real and imaginary characters of the electric modulus for pristine and gamma irradiated sample was executed which reflects the non-Debye relaxation mechanism.« less