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

NASA Astrophysics Data System (ADS)

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

2013-09-01

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

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.

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

Thermal equation of state of silicon carbide

NASA Astrophysics Data System (ADS)

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

2016-02-01

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

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

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 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.

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

Thermal equation of state of silicon carbide

DOE PAGES

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

2016-02-11

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

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].

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.

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.

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.

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.

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.

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).

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-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

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.

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.

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.

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.

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.

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

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

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.

High-pressure Irreversible Amorphization of La1/3NbO3

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

I Halevy; A Hen; A Broide

2011-12-31

The crystallographic structure of La{sub 1/3}NbO{sub 3} perovskite was studied at high pressures using a diamond-anvil cell and synchrotron radiation. High-pressure energy dispersive (EDS) x-ray diffraction and high-pressure angle dispersive (ADS) x-ray diffraction revealed an irreversible amorphization at {approx}10 GPa. A large change in the bulk modulus accompanied the high-pressure amorphization.

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

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.

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.

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.

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.

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

Equations of state and pressure dependence of bulk modulus for aggregated diamond nanorods

NASA Astrophysics Data System (ADS)

Patel, G. R.; Thakar, N. A.; Pandya, T. C.

2018-04-01

In the present paper study of the high pressure behaviour of aggregated diamond nanorods (ADNRs) and diamond have been carried out. A comparative study of different equations of state is discussed to understand the high pressure behaviour of diamond and the aggregated diamond nanorods. In the present study the usual Tait's equation of state has been modified to predict the high pressure behaviour of carbon material ADNRs and diamond. The results obtained in the present study are compared with available experimental evidences. Bulk moduli as a function of pressure are also computed for ADNRs and natural diamond in the light of recent investigations. Present study reveals that ADNRs are less compressible than diamond.

Glassy selenium at high pressure: Le Chatelier's principle still works

NASA Astrophysics Data System (ADS)

Brazhkin, V. V.; Tsiok, O. B.

2017-10-01

Selenium is the only easily vitrified elementary substance. Numerous experimental studies of glassy Se (g -Se) at high pressures show a large spread in the data on the compressibility and electrical resistivity of g -Se. Furthermore, H. Liu et al. [Proc. Natl. Acad. Sci. USA 105, 13229 (2008), 10.1073/pnas.0806857105] have arrived at the surprising conclusion that the volume of glass increases during pressure-induced crystallization. We have performed high-precision measurements of the specific volume and electrical resistivity of glassy selenium (g -Se) at high hydrostatic pressures up to 9 GPa. The measured bulk modulus at normal pressure is B =(9.0 5 ±0.15 ) GPa and its pressure derivative is BP'=6.4 ±0.2 . In the pressure range P <3 GPa, glassy selenium has an anomalously large negative second derivative of the bulk modulus. The electrical resistivity of g -Se decreases almost exponentially with increasing pressure and reaches 20 Ω cm at a pressure of 8.75 GPa. The inelastic behavior and weak relaxation of the volume for g -Se begin at pressures above 3.5 GPa; the volume and logarithm of the electrical resistivity relax significantly (logarithmically with the time) at pressures above 8 GPa. Bulk measurements certainly indicate that the volume of g -Se glass in the crystallization pressure range is larger than the volumes of both appearing crystalline phases (by 2% and 4%). Therefore, the "volume expansion phenomenon" suggested in [H. Liu et al., Proc. Natl. Acad. Sci. USA 105, 13229 (2008), 10.1073/pnas.0806857105] is not observed, and the pressure-induced crystallization of glassy selenium is consistent with the laws of thermodynamics.

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.

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.

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.

NASA Astrophysics Data System (ADS)

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

2014-06-01

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

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.

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.

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

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.

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.

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.

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.

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.

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.

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.

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.

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

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

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2002-12-01

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

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

Elasticity of water-saturated rocks as a function of temperature and pressure.

NASA Technical Reports Server (NTRS)

Takeuchi, S.; Simmons, G.

1973-01-01

Compressional and shear wave velocities of water-saturated rocks were measured as a function of both pressure and temperature near the melting point of ice to confining pressure of 2 kb. The pore pressure was kept at about 1 bar before the water froze. The presence of a liquid phase (rather than ice) in microcracks of about 0.3% porosity affected the compressional wave velocity by about 5% and the shear wave velocity by about 10%. The calculated effective bulk modulus of the rocks changes rapidly over a narrow range of temperature near the melting point of ice, but the effective shear modulus changes gradually over a wider range of temperature. This phenomenon, termed elastic anomaly, is attributed to the existence of liquid on the boundary between rock and ice due to local stresses and anomalous melting of ice under pressure.

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

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

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.

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 %) .

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.

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

NASA Technical Reports Server (NTRS)

Schlosser, Herbert

1992-01-01

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

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

Phase boundary between cubic B1 and rhombohedral structures in (Mg,Fe)O magnesiowüstite determined by in situ X-ray diffraction measurements

NASA Astrophysics Data System (ADS)

Dymshits, Anna M.; Litasov, Konstantin D.; Shatskiy, Anton; Chanyshev, Artem D.; Podborodnikov, Ivan V.; Higo, Yuji

2018-01-01

The phase relations and equation of state of (Mg0.08Fe0.92)O magnesiowüstite (Mw92) have been studied using the Kawai-type high-pressure apparatus coupled with synchrotron radiation. To determine the phase boundary between the NaCl-type cubic (B1) and rhombohedral ( rB1) structures in Mw92, in situ X-ray observations were carried out at pressures of 0-35 GPa and temperatures of 300-1473 K. Au and MgO were used as the internal pressure markers and metallic Fe as oxygen fugacity buffer. The phase boundary between B1 and rB1 structures was described by a linear equation P (GPa) = 1.6 + 0.033 × T (K). The Clapeyron slope (d P/d T) determined in this study is close to that obtained at pressures above 70 GPa but steeper than that obtained for FeO. An addition of MgO to FeO structure expands the stability field of the rB1 phase to lower pressures and higher temperatures. Thus, the rB1 phase may be stabilized with respect to the B1 phase at a lower pressures. The pressure-volume-temperature equation of state of B1-Mw92 was determined up to 30 GPa and 1473 K. Fitting the hydrostatic compression data up to 30 GPa with the Birch-Murnaghan equation of state (EoS) yielded: unit cell volume ( V 0, T0), 79.23 ± 4 Å3; bulk modulus ( K 0, T0), 183 ± 4 GPa; its pressure derivative ( K' T ), 4.1 ± 0.4; (∂ K 0, T /∂ T) = -0.029 ± 0.005 GPa K‒1; a = 3.70 ± 0.27 × 10-5 K-1 and b = 0.47 ± 0.49 × 10-8 K-2, where α0, T = a + bT is the volumetric thermal expansion coefficient. The obtained bulk modulus of Mw92 is very close to the value expected for stoichiometric iron-rich (Mg,Fe)O. This result confirms the idea that the bulk modulus of (Mg,Fe)O is greatly affected by the actual defect structure, caused by either Mg2+ or vacancies.

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.

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).

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.

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.

Thermodynamic properties by Equation of state of liquid sodium under pressure

NASA Astrophysics Data System (ADS)

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

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

Collapsed tetragonal phase transition in LaRu 2 P 2

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

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

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

Collapsed tetragonal phase transition in LaRu2P2

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Collapsed tetragonal phase transition in LaRu 2 P 2

DOE PAGES

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

2017-11-10

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

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.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Compression behavior of WC and WC-6%Co up to 50 GPa determined by synchrotron x-ray diffraction and ultrasonic techniques

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

Amulele, George M.; Manghnani, Murli H.; Marriappan, Sekar

2008-07-23

The equations of state (pressure-volume relations) for WC and WC-6%Co have been determined by synchrotron x-ray diffraction measurements on polycrystalline powder samples loaded in a diamond anvil cell as well as by ultrasonic measurements on hot-pressed polycrystalline, cylindrical samples loaded in a multianvil high-pressure apparatus. The third-order Birch-Murnaghan equation of state fitted to the x-ray diffraction pressure-density sets of data, collected up to 50 GPa, yields ambient pressure isothermal bulk moduli of K{sub oT} = 411.8{+-}12.1 GPa and K{sub oT} = 402.4{+-}14.1 GPa, with pressure derivatives of K{sub oT}' = 5.45{+-}0.73 and K{sub oT}' = 7.50{+-}0.86 for WC and WC-6%Co,more » respectively. The ultrasonic measurements, conducted up to 14 GPa, enabled the determination of the pressure dependences of both bulk and shear moduli. Using Eulerian finite strain equations to fit the ultrasonic data, we obtain for WC an ambient pressure adiabatic bulk modulus of K{sub os} = 383.8{+-}0.8 GPa, and K{sub os}' = 2.61{+-}0.07 for its pressure derivative, while values of G{sub os} = 304.0{+-}0.3 GPa and G{sub os}' = 1.50{+-}0.09 were determined for the shear modulus and its pressure derivative, respectively. Meanwhile, for WC-6%Co, we obtain K{sub os} = 357.5{+-}1.0 GPa, K{sub os}' = 5.18{+-}0.14, G{sub os} = 253.5{+-}0.3 GPa, and G{sub os}' = 1.09{+-}0.09. The equations of state derived from the ultrasonic data are in good agreement with extrapolated results reported previously by Day and Ruoff [J. Appl. Phys. 44, 2447 (1973)] and Gerlich and Kennedy [J. Appl. Phys. 50, 3331 (1978)] who carried out measurements up to 0.2 and 1.0 GPa, respectively.« less

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

Thakar, Nilesh A.; Bhatt, Apoorva D.; Pandya, Tushar C., E-mail: pandyatc@gmail.com

The thermodynamic properties with the wurtzite (B4) and rocksalt (B1) phases of ZnO under high pressures and high temperatures have been investigated using Tait's Equation of state (EOS). The effects of pressures and temperatures on thermodynamic properties such as bulk modulus, thermal expansivity and thermal pressure are explored for both two structures. It is found that ZnO material gradually softens with increase of temperature while it hardens with the increment of the pressure. Our predicted results of thermodynamics properties for both the phases of ZnO are in overall agreement with the available data in the literature.

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.

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

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.

Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

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

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.

2016-05-23

Ab-initio total energy calculations have been performed in lutetium nitride (LuN) as a function of hydrostatic compression to understand the high pressure behavior of this compound. Our calculations predict a phase transition from ambient rocksalt type structure (B1 phase) to a tetragonal structure (B10 phase) at ~ 240 GPa. The phase transition has been identified as first order in nature with volume discontinuity of ~ 6%. The predicted high pressure phase has been found to be stable up to at least 400 GPa, the maximum pressure up to which calculations have been performed.Further, to substantiate the results of static lattice calculations analysismore » of lattice dynamic stability of B1 and B10 phase has been carried out at different pressures. Apart from this, we have analyzed the lattice dynamic stability CsCl type (B2) phase around the 240 GPa, the pressure reported for B1 to B2 transition in previous all-electron calculations by Gupta et al. 2013. We find that the B2 structure is lattice dynamically unstable at this pressure and remains unstable up to ~ 400 GPa, ruling out the possibility of B1 to B2 phase transition at least up to ~ 400 GPa. 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 B1 phase at ambient conditions.« less

Pore closure in zeolitic imidazolate frameworks under mechanical pressure.

PubMed

Henke, Sebastian; Wharmby, Michael T; Kieslich, Gregor; Hante, Inke; Schneemann, Andreas; Wu, Yue; Daisenberger, Dominik; Cheetham, Anthony K

2018-02-14

We investigate the pressure-dependent mechanical behaviour of the zeolitic imidazolate framework ZIF-4 (M(im) 2 ; M 2+ = Co 2+ or Zn 2+ , im - = imidazolate) with high pressure, synchrotron powder X-ray diffraction and mercury intrusion measurements. A displacive phase transition from a highly compressible open pore ( op ) phase with continuous porosity (space group Pbca , bulk modulus ∼1.4 GPa) to a closed pore ( cp ) phase with inaccessible porosity (space group P 2 1 / c , bulk modulus ∼3.3-4.9 GPa) is triggered by the application of mechanical pressure. Over the course of the transitions, both ZIF-4 materials contract by about 20% in volume. However, the threshold pressure, the reversibility and the immediate repeatability of the phase transition depend on the metal cation. ZIF-4(Zn) undergoes the op-cp phase transition at a hydrostatic mechanical pressure of only 28 MPa, while ZIF-4(Co) requires about 50 MPa to initiate the transition. Interestingly, ZIF-4(Co) fully returns to the op phase after decompression, whereas ZIF-4(Zn) remains in the cp phase after pressure release and requires subsequent heating to switch back to the op phase. These variations in high pressure behaviour can be rationalised on the basis of the different electron configurations of the respective M 2+ ions (3d 10 for Zn 2+ and 3d 7 for Co 2+ ). Our results present the first examples of op-cp phase transitions ( i.e. breathing transitions) of ZIFs driven by mechanical pressure and suggest potential applications of these functional materials as shock absorbers, nanodampers, or in mechanocalorics.

Isentropic Bulk Modulus: Development of a Federal Test Method

DTIC Science & Technology

2016-01-01

ranging from 30-80 °C and applied pressures of 1,000-18,000 psi. This method has been applied successfully to aviation turbine fuels and diesel fuels...FFP), aviation fuel, diesel fuel, 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF RESPONSIBLE...pressures of 1,000-18,000 psi. This method has been applied successfully to aviation turbine fuels and diesel fuels composed of petroleum, synthetic

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.

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

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.

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.

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.

Oscillatory fluid flow in deformable tubes: Implications for pore-scale hydromechanics from comparing experimental observations with theoretical predictions.

PubMed

Kurzeja, Patrick; Steeb, Holger; Strutz, Marc A; Renner, Jörg

2016-12-01

Oscillatory flow of four fluids (air, water, two aqueous sodium-tungstate solutions) was excited at frequencies up to 250 Hz in tubes of two materials (steel, silicone) covering a wide range in length, diameter, and thickness. The hydrodynamical response was characterized by phase shift and amplitude ratio between pressures in an upstream (pressure excitation) and a downstream reservoir connected by the tubes. The resulting standing flow waves reflect viscosity-controlled diffusive behavior and inertia-controlled wave behavior for oscillation frequencies relatively low and high compared to Biot's critical frequency, respectively. Rigid-tube theories correspond well with the experimental results for steel tubes filled with air or water. The wave modes observed for silicone tubes filled with the rather incompressible liquids or air, however, require accounting for the solid's shear and bulk modulus to correctly predict speed of pressure propagation and deformation mode. The shear mode may be responsible for significant macroscopic attenuation in porous materials with effective frame-shear moduli lower than the bulk modulus of the pore fluid. Despite notable effects of the ratio of densities and of acoustic and shear velocity of fluid and solid, Biot's frequency remains an approximate indicator of the transition from the viscosity to the inertia controlled regime.

Pressure dependence of the optical phonon frequencies and the transverse effective charge in AlSb

NASA Astrophysics Data System (ADS)

Ves, S.; Strössner, K.; Cardona, M.

1986-02-01

The first order Raman scattering by TO and LO phonons has been measured in AlSb under hydrostatic' pressures up to its phase transition. The Raman frequencies increase nearly linear while the transverse effective charge e ∗T are compared with estimates based on pseudopotential and on LCAO calculation. In order to obtain from the measured pressure dependence the corresponding volume coefficients the bulk modulus B O and its pressure derivative BOˌ = {dBO}/{dP} was measured by energy-dispersive X-ray diffraction (B O = 55.1 GPa and BOˌ = 4.55 ).

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

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.

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.

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.

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).

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.

Influence of Composition and Deformation Conditions on the Strength and Brittleness of Shale Rock

NASA Astrophysics Data System (ADS)

Rybacki, E.; Reinicke, A.; Meier, T.; Makasi, M.; Dresen, G. H.

2015-12-01

Stimulation of shale gas reservoirs by hydraulic fracturing operations aims to increase the production rate by increasing the rock surface connected to the borehole. Prospective shales are often believed to display high strength and brittleness to decrease the breakdown pressure required to (re-) initiate a fracture as well as slow healing of natural and hydraulically induced fractures to increase the lifetime of the fracture network. Laboratory deformation tests were performed on several, mainly European black shales with different mineralogical composition, porosity and maturity at ambient and elevated pressures and temperatures. Mechanical properties such as compressive strength and elastic moduli strongly depend on shale composition, porosity, water content, structural anisotropy, and on pressure (P) and temperature (T) conditions, but less on strain rate. We observed a transition from brittle to semibrittle deformation at high P-T conditions, in particular for high porosity shales. At given P-T conditions, the variation of compressive strength and Young's modulus with composition can be roughly estimated from the volumetric proportion of all components including organic matter and pores. We determined also brittleness index values based on pre-failure deformation behavior, Young's modulus and bulk composition. At low P-T conditions, where samples showed pronounced post-failure weakening, brittleness may be empirically estimated from bulk composition or Young's modulus. Similar to strength, at given P-T conditions, brittleness depends on the fraction of all components and not the amount of a specific component, e.g. clays, alone. Beside strength and brittleness, knowledge of the long term creep properties of shales is required to estimate in-situ stress anisotropy and the healing of (propped) hydraulic fractures.

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

Structural investigation of LaAlO3 up to 63 GPa

NASA Astrophysics Data System (ADS)

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

2011-10-01

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

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.

Microscopic Approach to the Nonlinear Elasticity of Compressed Emulsions

NASA Astrophysics Data System (ADS)

Jorjadze, Ivane; Pontani, Lea-Laetitia; Brujic, Jasna

2013-01-01

Using confocal microscopy, we measure the packing geometry and interdroplet forces as a function of the osmotic pressure in a 3D emulsion system. We assume a harmonic interaction potential over a wide range of volume fractions and attribute the observed nonlinear elastic response of the pressure with density to the first corrections to the scaling laws of the microstructure away from the critical point. The bulk modulus depends on the excess contacts created under compression, which leads to the correction exponent α=1.5. Microscopically, the nonlinearities manifest themselves as a narrowing of the distribution of the pressure per particle as a function of the global pressure.

Hydromechanics in dentine: role of dentinal tubules and hydrostatic pressure on mechanical stress-strain distribution.

PubMed

Kishen, A; Vedantam, S

2007-10-01

This investigation is to understand the role of free water in the dentinal tubules on the mechanical integrity of bulk dentine. Three different experiments were conducted in this study. In experiment 1, three-dimensional models of dentine with gradient elastic modulus, homogenous elastic modulus, and with and without hydrostatic pressure were simulated using the finite element method. Static compressive loads of 15, 50 and 100 N were applied and the distribution of the principal stresses, von Mises stresses, and strains in loading direction were determined. In experiment 2, experimental compression testing of fully hydrated and partially dehydrated dentine (21 degrees C for 72 h) was conducted using a Universal testing machine. In experiment 3, Fourier transform infrared spectroscopic analysis of hydrated and partially dehydrated dentine was carried out. The finite element analysis revealed that the dentine model with simulated hydrostatic pressure displayed residual tensile stresses and strains in the inner region adjacent to the root canal. When external compressive loads were applied to the model, the residual stresses and strains counteracted the applied loads. Similarly the hydrated specimens subjected to experimental compression loads showed greater toughness when compared to the partially dehydrated specimens. The stress at fracture was significantly higher in partially dehydrated specimens (p=0.014), while the strain at fracture was significantly higher in hydrated dentine specimens (p=0.037). These experiments highlighted the distinct role of free water in the dentinal tubules and hydrostatic pressure on the stress-strain distribution within the bulk dentine.

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.

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

NASA Astrophysics Data System (ADS)

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; Lane, J. Matthew D.

2018-05-01

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressure gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. These simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.

High pressure synthesis of amorphous TiO2 nanotubes

NASA Astrophysics Data System (ADS)

Li, Quanjun; Liu, Ran; Wang, Tianyi; Xu, Ke; Dong, Qing; Liu, Bo; Liu, Jing; Liu, Bingbing

2015-09-01

Amorphous TiO2 nanotubes with diameters of 8-10 nm and length of several nanometers were synthesized by high pressure treatment of anatase TiO2 nanotubes. The structural phase transitions of anatase TiO2 nanotubes were investigated by using in-situ high-pressure synchrotron X-ray diffraction (XRD) method. The starting anatase structure is stable up to ˜20GPa, and transforms into a high-density amorphous (HDA) form at higher pressure. Pressure-modified high- to low-density transition was observed in the amorphous form upon decompression. The pressure-induced amorphization and polyamorphism are in good agreement with the previous results in ultrafine TiO2 nanoparticles and nanoribbons. The relationship between the LDA form and α-PbO2 phase was revealed by high-resolution transmission electron microscopy (HRTEM) study. In addition, the bulk modulus (B0 = 158 GPa) of the anatase TiO2 nanotubes is smaller than those of the corresponding bulks and nanoparticles (180-240 GPa). We suggest that the unique open-ended nanotube morphology and nanosize play important roles in the high pressure phase transition of TiO2 nanotubes.

Equation of state for Eu-doped SrSi2O2N2

NASA Astrophysics Data System (ADS)

Ermakova, Olga; Paszkowicz, Wojciech; Kaminska, Agata; Barzowska, Justyna; Szczodrowski, Karol; Grinberg, Marek; Minikayev, Roman; Nowakowska, Małgorzata; Carlson, Stefan; Li, Guogang; Liu, Ru-Shi; Suchocki, Andrzej

2014-07-01

α-SrSi2O2N2 is one of the recently studied oxonitridosilicates applicable in optoelectronics, in particular in white LEDs. Its elastic properties remain unknown. A survey of literature shows that, up to now, nine oxonitridosilicate materials have been identified. For most of these compounds, doped with rare earths and manganese, a luminescence has been reported at a wavelength characteristic for the given material; all together cover a broad spectral range. The present study focuses on the elastic properties of one of these oxonitridosilicates, the Eu-doped triclinic α-SrSi2O2N2. High-pressure powder diffraction experiments are used in order to experimentally determine, for the first time, the equation of state of this compound. The in situ experiment was performed for pressures ranging up to 9.65 GPa, for Eu-doped α-SrSi2O2N2 sample mounted in a diamond anvil cell ascertaining the hydrostatic compression conditions. The obtained experimental variation of volume of the triclinic unit cell of α-SrSi2O2N2:Eu with rising pressure served for determination of the Birch-Murnaghan equation of state. The determined above quoted bulk modulus is 103(5) GPa, its first derivative is 4.5(1.1). The above quoted bulk modulus value is found to be comparable to that of earlier reported oxynitrides of different composition.

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.

The elasticity and failure of fluid-filled cellular solids: Theory and experiment

NASA Astrophysics Data System (ADS)

Warner, M.; Thiel, B. L.; Donald, A. M.

2000-02-01

We extend and apply theories of filled foam elasticity and failure to recently available data on foods. The predictions of elastic modulus and failure mode dependence on internal pressure and on wall integrity are borne out by photographic evidence of distortion and failure under compressive loading and under the localized stress applied by a knife blade, and by mechanical data on vegetables differing only in their turgor pressure. We calculate the dry modulus of plate-like cellular solids and the cross over between dry-like and fully fluid-filled elastic response. The bulk elastic properties of limp and aging cellular solids are calculated for model systems and compared with our mechanical data, which also show two regimes of response. The mechanics of an aged, limp beam is calculated, thus offering a practical procedure for comparing experiment and theory. This investigation also thereby offers explanations of the connection between turgor pressure and crispness and limpness of cellular materials.

The elasticity and failure of fluid-filled cellular solids: theory and experiment.

PubMed

Warner, M; Thiel, B L; Donald, A M

2000-02-15

We extend and apply theories of filled foam elasticity and failure to recently available data on foods. The predictions of elastic modulus and failure mode dependence on internal pressure and on wall integrity are borne out by photographic evidence of distortion and failure under compressive loading and under the localized stress applied by a knife blade, and by mechanical data on vegetables differing only in their turgor pressure. We calculate the dry modulus of plate-like cellular solids and the cross over between dry-like and fully fluid-filled elastic response. The bulk elastic properties of limp and aging cellular solids are calculated for model systems and compared with our mechanical data, which also show two regimes of response. The mechanics of an aged, limp beam is calculated, thus offering a practical procedure for comparing experiment and theory. This investigation also thereby offers explanations of the connection between turgor pressure and crispness and limpness of cellular materials.

The elasticity and failure of fluid-filled cellular solids: Theory and experiment

PubMed Central

Warner, M.; Thiel, B. L.; Donald, A. M.

2000-01-01

We extend and apply theories of filled foam elasticity and failure to recently available data on foods. The predictions of elastic modulus and failure mode dependence on internal pressure and on wall integrity are borne out by photographic evidence of distortion and failure under compressive loading and under the localized stress applied by a knife blade, and by mechanical data on vegetables differing only in their turgor pressure. We calculate the dry modulus of plate-like cellular solids and the cross over between dry-like and fully fluid-filled elastic response. The bulk elastic properties of limp and aging cellular solids are calculated for model systems and compared with our mechanical data, which also show two regimes of response. The mechanics of an aged, limp beam is calculated, thus offering a practical procedure for comparing experiment and theory. This investigation also thereby offers explanations of the connection between turgor pressure and crispness and limpness of cellular materials. PMID:10660680

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.

Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading

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

Hong, Xinguo; Duffy, Thomas S.; Ehm, Lars

2015-11-16

The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K 0, of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K 0: 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS)more » of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. In conclusion, the internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.« less

Pressure-induced stiffness of Au nanoparticles to 71 GPa under quasi-hydrostatic loading.

PubMed

Hong, Xinguo; Duffy, Thomas S; Ehm, Lars; Weidner, Donald J

2015-12-09

The compressibility of nanocrystalline gold (n-Au, 20 nm) has been studied by x-ray total scattering using high-energy monochromatic x-rays in the diamond anvil cell under quasi-hydrostatic conditions up to 71 GPa. The bulk modulus, K0, of the n-Au obtained from fitting to a Vinet equation of state is ~196(3) GPa, which is about 17% higher than for the corresponding bulk materials (K0: 167 GPa). At low pressures (<7 GPa), the compression behavior of n-Au shows little difference from that of bulk Au. With increasing pressure, the compressive behavior of n-Au gradually deviates from the equation of state (EOS) of bulk gold. Analysis of the pair distribution function, peak broadening and Rietveld refinement reveals that the microstructure of n-Au is nearly a single-grain/domain at ambient conditions, but undergoes substantial pressure-induced reduction in grain size until 10 GPa. The results indicate that the nature of the internal microstructure in n-Au is associated with the observed EOS difference from bulk Au at high pressure. Full-pattern analysis confirms that significant changes in grain size, stacking faults, grain orientation and texture occur in n-Au at high pressure. We have observed direct experimental evidence of a transition in compressional mechanism for n-Au at ~20 GPa, i.e. from a deformation dominated by nucleation and motion of lattice dislocations (dislocation-mediated) to a prominent grain boundary mediated response to external pressure. The internal microstructure inside the nanoparticle (nanocrystallinity) plays a critical role for the macro-mechanical properties of nano-Au.

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

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.

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).

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.

Equation of state of liquid Indium under high pressure

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

Li, Huaming, E-mail: huamingli@gatech.edu, E-mail: mo.li@gatech.edu; Li, Mo, E-mail: huamingli@gatech.edu, E-mail: mo.li@gatech.edu; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332

2015-09-15

We apply an equation of state of a power law form to liquid Indium to study its thermodynamic properties under high temperature and high pressure. Molar volume of molten indium is calculated along the isothermal line at 710K within good precision as compared with the experimental data in an externally heated diamond anvil cell. Bulk modulus, thermal expansion and internal pressure are obtained for isothermal compression. Other thermodynamic properties are also calculated along the fitted high pressure melting line. While our results suggest that the power law form may be a better choice for the equation of state of liquids,more » these detailed predictions are yet to be confirmed by further experiment.« less

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.

Pressure induced phase transformations in NaZr{sub 2}(PO{sub 4}){sub 3} studied by X-ray diffraction and Raman spectroscopy

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

Kamali, K.; Ravindran, T.R., E-mail: trr@igcar.gov.in; Chandra Shekar, N.V.

2015-01-15

Raman spectroscopic and x-ray diffraction measurements on NaZr{sub 2}(PO{sub 4}){sub 3} were carried out up to 30 GPa at close intervals of pressure, revealing two structural phase transformations around 5 and 6.6 GPa. The second phase at 5.4 GPa is indexed to R3 space group similar to that of RbTi{sub 2}(PO{sub 4}){sub 3}. Bulk modulus decreases abruptly from 53 GPa (B′=4) to 36 GPa (B′=4) in the second phase above 5 GPa. The structure of the phase III at 8.2 GPa is indexed as orthorhombic similar to the case of high temperature phase of monoclinic LiZr{sub 2}(PO{sub 4}){sub 3}. Bulkmore » modulus of this phase III is found to be 65 GPa (B′=4), which is higher than that of the ambient phase. In high pressure Raman studies, modes corresponding to 72 and 112 cm{sup −1} soften in the ambient phase whereas around 5 GPa, the ones at 60, 105, 125 and 190 cm{sup −1} soften with pressure contributing negatively to overall thermal expansion. - Graphical abstract: High pressure study of NaZr{sub 2}(PO{sub 4}){sub 3} shows a reversible phase transition from R-3c to R3 structure at 5 GPa accompanied by an increase in compressibility signaling a polyhedral tilt transition. - Highlights: • NaZr{sub 2}(PO{sub 4}){sub 3} undergoes two reversible phase transitions at 5 and 6.7 GPa. • The transition at 5 is from rhombohedral R-3c to R3 structure. • Bulk modulus of NaZr{sub 2}(PO{sub 4}){sub 3} is lower than that for the isostructural RbTi{sub 2}(PO{sub 4}){sub 3.} • Compressibility increases with substitution of a smaller cation (Na). • Zr-translational and PO{sub 4} librational modes contribute to phase transition.« less

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.

Prediction of new high pressure structural sequence in thorium carbide: A first principles study

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

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Joshi, K. D.; Gupta, Satish C.

2015-05-14

In the present work, we report the detailed electronic band structure calculations on thorium monocarbide. The comparison of enthalpies, derived for various phases using evolutionary structure search method in conjunction with first principles total energy calculations at several hydrostatic compressions, yielded a high pressure structural sequence of NaCl type (B1) → Pnma → Cmcm → CsCl type (B2) at hydrostatic pressures of ∼19 GPa, 36 GPa, and 200 GPa, respectively. However, the two high pressure experimental studies by Gerward et al. [J. Appl. Crystallogr. 19, 308 (1986); J. Less-Common Met. 161, L11 (1990)] one up to 36 GPa and other up to 50 GPa, onmore » substoichiometric thorium carbide samples with carbon deficiency of ∼20%, do not report any structural transition. The discrepancy between theory and experiment could be due to the non-stoichiometry of thorium carbide samples used in the experiment. Further, in order to substantiate the results of our static lattice calculations, we have determined the phonon dispersion relations for these structures from lattice dynamic calculations. The theoretically calculated phonon spectrum reveal that the B1 phase fails dynamically at ∼33.8 GPa whereas the Pnma phase appears as dynamically stable structure around the B1 to Pnma transition pressure. Similarly, the Cmcm structure also displays dynamic stability in the regime of its structural stability. The B2 phase becomes dynamically stable much below the Cmcm to B2 transition pressure. Additionally, we have derived various thermophysical properties such as zero pressure equilibrium volume, bulk modulus, its pressure derivative, Debye temperature, thermal expansion coefficient and Gruneisen parameter at 300 K and compared these with available experimental data. Further, the behavior of zero pressure bulk modulus, heat capacity and Helmholtz free energy has been examined as a function temperature and compared with the experimental data of Danan [J. Nucl. Mater. 57, 280 (1975)].« less

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

X-ray diffraction and spectroscopy study of nano-Eu 2O 3 structural transformation under high pressure

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

Yu, Zhenhai; Wang, Qinglin; Ma, Yanzhang

Nanoscale materials exhibit properties that are quite distinct from those of bulk materials because of their size restricted nature. Here, we investigated the high-pressure structural stability of cubic (C-type) nano-Eu2O3 using in situ synchrotron X-ray diffraction (XRD), Raman and luminescence spectroscopy, and impedance spectra techniques. Our high-pressure XRD experimental results revealed a pressure-induced structural phase transition in nano-Eu2O3 from the C-type phase (space group: Ia-3) to a hexagonal phase (A-type, space group: P-3m1). Our reported transition pressure (9.3 GPa) in nano-Eu2O3 is higher than that of the corresponding bulk-Eu2O3 (5.0 GPa), which is contrary to the preceding reported experimental result.more » After pressure release, the A-type phase of Eu2O3 transforms into a new monoclinic phase (B-type, space group: C2/m). Compared with bulk-Eu2O3, C-type and A-type nano-Eu2O3 exhibits a larger bulk modulus. Our Raman and luminescence findings and XRD data provide consistent evidence of a pressure-induced structural phase transition in nano-Eu2O3. To our knowledge, we have performed the first high-pressure impedance spectra investigation on nano-Eu2O3 to examine the effect of the structural phase transition on its transport properties. We propose that the resistance inflection exhibited at ~12 GPa results from the phase boundary between the C-type and A-type phases. Besides, we summarized and discussed the structural evolution process by the phase diagram of lanthanide sesquioxides (Ln2O3) under high pressure.« 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.

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.

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.

The Earth's core composition from high pressure density measurements of liquid iron alloys

NASA Astrophysics Data System (ADS)

Morard, G.; Siebert, J.; Andrault, D.; Guignot, N.; Garbarino, G.; Guyot, F.; Antonangeli, D.

2013-07-01

High-pressure, high-temperature in situ X-ray diffraction has been measured in liquid iron alloys (Fe-5 wt% Ni-12 wt% S and Fe-5 wt% Ni-15 wt% Si) up to 94 GPa and 3200 K in laser-heated diamond anvil cells. From the analysis of the X-ray diffuse scattering signal of the metallic liquids, we determined density and bulk modulus of the two liquid alloys. Comparison with a reference Earth model indicates that a core composition containing 6% of sulfur and 2% of silicon by weight would best match the geophysical data. Models with 2.5% of sulfur and 4-5% of silicon are still consistent with geophysical constraints whereas silicon only compositions are not. These results suggest only moderate depletion of sulfur in the bulk Earth.

Pore closure in zeolitic imidazolate frameworks under mechanical pressure† †Electronic supplementary information (ESI) available: Experimental details; synthetic procedures; supplementary data analyses; additional PXRD, thermal and elemental analyses as well as IR and 1H NMR spectroscopy data. See DOI: 10.1039/c7sc04952h

PubMed Central

Wharmby, Michael T.; Kieslich, Gregor; Hante, Inke; Schneemann, Andreas; Wu, Yue; Daisenberger, Dominik; Cheetham, Anthony K.

2018-01-01

We investigate the pressure-dependent mechanical behaviour of the zeolitic imidazolate framework ZIF-4 (M(im)2; M2+ = Co2+ or Zn2+, im– = imidazolate) with high pressure, synchrotron powder X-ray diffraction and mercury intrusion measurements. A displacive phase transition from a highly compressible open pore (op) phase with continuous porosity (space group Pbca, bulk modulus ∼1.4 GPa) to a closed pore (cp) phase with inaccessible porosity (space group P21/c, bulk modulus ∼3.3–4.9 GPa) is triggered by the application of mechanical pressure. Over the course of the transitions, both ZIF-4 materials contract by about 20% in volume. However, the threshold pressure, the reversibility and the immediate repeatability of the phase transition depend on the metal cation. ZIF-4(Zn) undergoes the op–cp phase transition at a hydrostatic mechanical pressure of only 28 MPa, while ZIF-4(Co) requires about 50 MPa to initiate the transition. Interestingly, ZIF-4(Co) fully returns to the op phase after decompression, whereas ZIF-4(Zn) remains in the cp phase after pressure release and requires subsequent heating to switch back to the op phase. These variations in high pressure behaviour can be rationalised on the basis of the different electron configurations of the respective M2+ ions (3d10 for Zn2+ and 3d7 for Co2+). Our results present the first examples of op–cp phase transitions (i.e. breathing transitions) of ZIFs driven by mechanical pressure and suggest potential applications of these functional materials as shock absorbers, nanodampers, or in mechanocalorics. PMID:29675212

Elastic Nonlinear Response in Granular Media Under Resonance Conditions

NASA Astrophysics Data System (ADS)

Jia, X.; Johnson, P. A.

2004-12-01

We are studying the elastic linear and nonlinear behavior of granular media using dynamic wave methods. In the work presented here, our goal is to quantify the elastic nonlinear response by applying wave resonance. Resonance studies are desirable because they provide the means to easily study amplitude dependencies of elastic nonlinear behavior and thus to characterize the physical nature of the elastic nonlinearity. This work has implications for a variety of topics, in particular, the in situ nonlinear response of surface sediments. For this work we constructed an experimental cell in which high sensitivity dynamic resonance studies were conducted using granular media under controlled effective pressure. We limit our studies here to bulk modes but have the capability to employ shear waves as well. The granular media are composed of glass beads held under pressure by a piston, while applying resonance waves from transducers as both the excitation and the material probe. The container is closed with two fitted pistons and a normal load is applied to the granular sample across the top piston. Force and displacement are measured directly. Resonant frequency sweeps with frequencies corresponding to the fundamental bulk mode are applied to the longitudinal source transducer. The pore pressure in the system is 1 atm. The glass beads used in our experiments are of diameter 0.5 mm, randomly deposited in a duralumin cylinder of diameter 30 mm and height of 15 mm. This corresponds to a granular skeleton acoustic wave velocity of v ª 750m/s under 50 N of force [0.07 Mpa]. The loaded system gives fundamental mode resonances in the audio frequency band at half a wavelength where resonance frequency is effective-pressure dependent. The volume fraction of glass beads thus obtained is found to be 0.63 ± 0.01. Plane-wave generating and detecting transducers of diameter 30 mm are placed on axis at the top and bottom of the cylindrical container in direct contact with the glass beads. The wave signals are detected using a lock-in amplifier, and frequency and amplitude are recorded on computer. Drive frequency is swept from below to above the resonance mode. A typical frequency sweep is 3 kHz in width with a frequency sampling of 6 Hz. Frequency sweeps are applied at progressively increasing drive voltages to test for nonlinear-dynamical induced modulus softening. The resonance frequency at peak amplitude corresponds directly to modulus. We find significant elastic nonlinearity at all effective pressures, manifest by the fundamental-mode resonance curves decreasing progressively, at progressively increasing drive level. This is equivalent to progressive material softening with wave amplitude, meaning the wavespeed and modulus diminish. The wave dissipation simultaneously increases (Johnson and Sutin 2004). For example, at 0.11 Mpa effective pressure the observed change in resonance frequency of about 2.6% corresponds to a material bulk modulus decrease of about 5.2%. Strain amplitudes are 10-7-10-6. Thus, we would predict that surface sediments should have significant elastic nonlinear response beginning at about 10-6 strain amplitude. reference: Johnson, P. and A. Sutin, Slow dynamics in diverse solids, J. Acoust. Soc Am., in press (2004).

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.

Pressure-induced amorphization in orthorhombic Ta{sub 2}O{sub 5}: An intrinsic character of crystal

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

Li, Quanjun; Zhang, Huafang; Cheng, Benyuan

2014-05-21

The phase transition of orthorhombic Ta{sub 2}O{sub 5} was investigated by in situ synchrotron X-ray diffraction and Raman spectroscopy. The orthorhombic phase transforms into an amorphous form completely at 24.7 GPa. A bulk modulus B{sub 0} = 139 (9) GPa for the orthorhombic Ta{sub 2}O{sub 5} is derived from the P-V data. We suggest that the pressure-induced amorphization (PIA) in Ta{sub 2}O{sub 5} can be attributed to the unstability of the a axis under high pressure leads to the connections of polyhedral breaking down and even triggers disorder of the whole crystal frame. These results demonstrate that the PIA is an intrinsic charactermore » of Ta{sub 2}O{sub 5} which depends on its orthorhombic crystal structure rather than nanosize effects. This study provides a new kind of bulk material for investigating PIA in metal oxides.« less

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.

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

Winterrose, M.; Lucas, M; Yue, A

Synchrotron x-ray diffraction (XRD) measurements, nuclear forward scattering (NFS) measurements, and density functional theory (DFT) calculations were performed on L12-ordered Pd3Fe. Measurements were performed at 300 K at pressures up to 33 GPa, and at 7 GPa at temperatures up to 650 K. The NFS revealed a collapse of the 57Fe magnetic moment between 8.9 and 12.3 GPa at 300 K, coinciding with a transition in bulk modulus found by XRD. Heating the sample under a pressure of 7 GPa showed negligible thermal expansion from 300 to 523 K, demonstrating Invar behavior. Zero-temperature DFT calculations identified a ferromagnetic ground statemore » and showed several antiferromagnetic states had comparable energies at pressures above 20 GPa.« less

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

NASA Astrophysics Data System (ADS)

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

2011-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Anomalous elastic properties across the γ to α volume collapse in cerium

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

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

2017-10-31

The behavior of the f-electrons in the lanthanides and actinides governs important macroscopic properties but their pressure and temperature dependence is not fully explored. Cerium with nominally just one 4f electron offers a case study with its iso-structural volume collapse from the γ-phase to the α-phase ending in a critical point (pC, VC, TC), unique among the elements, whose mechanism remains controversial. Here, we present longitudinal (cL) and transverse sound speeds (cT) versus pressure from higher than room temperature to TC for the first time. While cL experiences a non-linear dip at the volume collapse, cT shows a step-like change.more » This produces very peculiar macroscopic properties: the minimum in the bulk modulus becomes more pronounced, the step-like increase of the shear modulus diminishes and the Poisson’s ratio becomes negative—meaning that cerium becomes auxetic. At the critical point itself cerium lacks any compressive strength but offers resistance to shear.« less

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

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

Elasticity 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.

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

DTIC Science & Technology

2016-12-01

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

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.

Comparative compressibility of hydrous wadsleyite and ringwoodite: Effect of H 2 O and implications for detecting water in the transition zone: EFFECT OF WATER ON D K /D P OF WADSLEYITE

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

Chang, Yun-Yuan; Jacobsen, Steven D.; Bina, Craig R.

Review of recent mineral physics literature shows consistent trends for the influence of Fe and H 2O on the bulk modulus (K0) of wadsleyite and ringwoodite, the major phases of Earth's mantle transition zone (410–660 km). However, there is little consensus on the first pressure derivative, K0' = (dK/dP)P=0, which ranges from about 4 to >5 across experimental studies and compositions. Here we demonstrate the importance of K0' in evaluating the bulk sound velocity of the transition zone in terms of water content and provide new constraints on the effect of H 2O on K0' for wadsleyite and ringwoodite bymore » conducting a comparative compressibility study. In the experiment, multiple crystals of hydrous Fo90 wadsleyite containing 2.0 and 0.25 wt % H 2O were loaded into the same diamond anvil cell, along with hydrous ringwoodite containing 1.4 wt % H 2O. By measuring their pressure-volume evolution simultaneously up to 32 GPa, we constrain the difference in K0' independent of the pressure scale, finding that H 2O has no effect on K0', whereas the effect of H 2O on K0 is significant. The fitted K0' values of hydrous wadsleyite (0.25 and 2.0 wt % H 2O) and hydrous ringwoodite (1.4 wt % H 2O) examined in this study were found to be identical within uncertainty, with K0' ~3.7(2). New secondary-ion mass spectrometry measurements of the H 2O content of these and previously investigated wadsleyite samples shows the bulk modulus of wadsleyite is reduced by 7.0(5) GPa/wt % H 2O, independent of Fe content for upper mantle compositions. Because K0' is unaffected by H 2O, the reduction of bulk sound velocity in very hydrous regions of transition zone is expected to be on the order of 1.6%, which is potentially detectible in high-resolution, regional seismology studies.« less

Comparative compressibility of hydrous wadsleyite and ringwoodite: Effect of H 2 O and implications for detecting water in the transition zone: EFFECT OF WATER ON D K /D P OF WADSLEYITE

DOE PAGES

Chang, Yun-Yuan; Jacobsen, Steven D.; Bina, Craig R.; ...

2015-12-01

Review of recent mineral physics literature shows consistent trends for the influence of Fe and H 2O on the bulk modulus (K0) of wadsleyite and ringwoodite, the major phases of Earth's mantle transition zone (410–660 km). However, there is little consensus on the first pressure derivative, K0' = (dK/dP)P=0, which ranges from about 4 to >5 across experimental studies and compositions. Here we demonstrate the importance of K0' in evaluating the bulk sound velocity of the transition zone in terms of water content and provide new constraints on the effect of H 2O on K0' for wadsleyite and ringwoodite bymore » conducting a comparative compressibility study. In the experiment, multiple crystals of hydrous Fo90 wadsleyite containing 2.0 and 0.25 wt % H 2O were loaded into the same diamond anvil cell, along with hydrous ringwoodite containing 1.4 wt % H 2O. By measuring their pressure-volume evolution simultaneously up to 32 GPa, we constrain the difference in K0' independent of the pressure scale, finding that H 2O has no effect on K0', whereas the effect of H 2O on K0 is significant. The fitted K0' values of hydrous wadsleyite (0.25 and 2.0 wt % H 2O) and hydrous ringwoodite (1.4 wt % H 2O) examined in this study were found to be identical within uncertainty, with K0' ~3.7(2). New secondary-ion mass spectrometry measurements of the H 2O content of these and previously investigated wadsleyite samples shows the bulk modulus of wadsleyite is reduced by 7.0(5) GPa/wt % H 2O, independent of Fe content for upper mantle compositions. Because K0' is unaffected by H 2O, the reduction of bulk sound velocity in very hydrous regions of transition zone is expected to be on the order of 1.6%, which is potentially detectible in high-resolution, regional seismology studies.« less

Pressure-induced structural modifications of rare-earth hafnate pyrochlore

NASA Astrophysics Data System (ADS)

Turner, Katlyn M.; Rittman, Dylan R.; Heymach, Rachel A.; Tracy, Cameron L.; Turner, Madison L.; Fuentes, Antonio F.; Mao, Wendy L.; Ewing, Rodney C.

2017-06-01

Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. Rare-earth hafnates (A2Hf2O7) form the pyrochlore structure for A  =  La-Tb and the defect-fluorite structure for A  =  Dy-Lu. High-pressure transformations in A2Hf2O7 pyrochlore (A  =  Sm, Eu, Gd) and defect-fluorite (A  =  Dy, Y, Yb) were investigated up to ~50 GPa and characterized by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Raman spectra at ambient pressure revealed that all compositions, including the defect-fluorites, have some pyrochlore-type short-range order. In situ high-pressure synchrotron XRD showed that all of the rare earth hafnates investigated undergo a pressure-induced phase transition to a cotunnite-like (orthorhombic) structure that begins between 18 and 25 GPa. The phase transition to the cotunnite-like structure is not complete at 50 GPa, and upon release of pressure, the hafnates transform to defect-fluorite with an amorphous component. For all compositions, in situ Raman spectroscopy showed that disordering occurs gradually with increasing pressure. Pyrochlore-structured hafnates retain their short-range order to a higher pressure (30 GPa vs.  <10 GPa) than defect-fluorite-structured hafnates. Rare earth hafnates quenched from 50 GPa show Raman spectra consistent with weberite-type structures, as also reported for irradiated rare-earth stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of ~250 GPa for hafnates with the pyrochlore structure, and ~400 GPa for hafnates with the defect-fluorite structure. Dy2Hf2O7 is intermediate in its response, with some pyrochlore-type ordering, based on Raman spectroscopy and the equation of state, with a bulk modulus of ~300 GPa. As predicted based on the similar ionic radius of Zr4+ and Hf4+, rare-earth hafnates show similar behavior to that reported for rare earth zirconates at high pressure.

Pressure-induced structural modifications of rare-earth hafnate pyrochlore.

PubMed

Turner, Katlyn M; Rittman, Dylan R; Heymach, Rachel A; Tracy, Cameron L; Turner, Madison L; Fuentes, Antonio F; Mao, Wendy L; Ewing, Rodney C

2017-06-28

Complex oxides with the pyrochlore (A 2 B 2 O 7 ) and defect-fluorite ((A,B) 4 O 7 ) structure-types undergo structural transformations under high-pressure. Rare-earth hafnates (A 2 Hf 2 O 7 ) form the pyrochlore structure for A  =  La-Tb and the defect-fluorite structure for A  =  Dy-Lu. High-pressure transformations in A 2 Hf 2 O 7 pyrochlore (A  =  Sm, Eu, Gd) and defect-fluorite (A  =  Dy, Y, Yb) were investigated up to ~50 GPa and characterized by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Raman spectra at ambient pressure revealed that all compositions, including the defect-fluorites, have some pyrochlore-type short-range order. In situ high-pressure synchrotron XRD showed that all of the rare earth hafnates investigated undergo a pressure-induced phase transition to a cotunnite-like (orthorhombic) structure that begins between 18 and 25 GPa. The phase transition to the cotunnite-like structure is not complete at 50 GPa, and upon release of pressure, the hafnates transform to defect-fluorite with an amorphous component. For all compositions, in situ Raman spectroscopy showed that disordering occurs gradually with increasing pressure. Pyrochlore-structured hafnates retain their short-range order to a higher pressure (30 GPa vs.  <10 GPa) than defect-fluorite-structured hafnates. Rare earth hafnates quenched from 50 GPa show Raman spectra consistent with weberite-type structures, as also reported for irradiated rare-earth stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of ~250 GPa for hafnates with the pyrochlore structure, and ~400 GPa for hafnates with the defect-fluorite structure. Dy 2 Hf 2 O 7 is intermediate in its response, with some pyrochlore-type ordering, based on Raman spectroscopy and the equation of state, with a bulk modulus of ~300 GPa. As predicted based on the similar ionic radius of Zr 4+ and Hf 4+ , rare-earth hafnates show similar behavior to that reported for rare earth zirconates at high pressure.

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

Crystal structures and compressibility of novel iron borides Fe{sub 2}B{sub 7} and Fe{sub x}B{sub 50} synthesized at high pressure and high temperature

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

Bykova, E., E-mail: elena.bykova@uni-bayreuth.de; Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth; Gou, H.

2015-10-15

We present here a detailed description of the crystal structures of novel iron borides, Fe{sub 2}B{sub 7} and Fe{sub x}B{sub 50} with various iron content (x=1.01(1), 1.04(1), 1.32(1)), synthesized at high pressures and high temperatures. As revealed by high-pressure single-crystal X-ray diffraction, the structure of Fe{sub 2}B{sub 7} possesses short incompressible B–B bonds, which make it as stiff as diamond in one crystallographic direction. The volume compressibility of Fe{sub 2}B{sub 7} (the bulk modulus K{sub 0}= 259(1.8) GPa, K{sub 0}′= 4 (fixed)) is even lower than that of FeB{sub 4} and comparable with that of MnB{sub 4}, known for highmore » bulk moduli among 3d metal borides. Fe{sub x}B{sub 50} adopts the structure of the tetragonal δ-B, in which Fe atoms occupy an interstitial position. Fe{sub x}B{sub 50} does not show considerable anisotropy in the elastic behavior. - Graphical abstract: Crystal structures of novel iron borides, Fe{sub 2}B{sub 7} and Fe{sub x}B{sub 50} (x=1.01(1), 1.04(1), 1.32(1)). - Highlights: • Novel iron borides, Fe{sub 2}B{sub 7} and Fe{sub x}B{sub 50}, were synthesized under HPHT conditions. • Fe{sub 2}B{sub 7} has a unique orthorhombic structure (space group Pbam). • Fe{sub 2}B{sub 7} possesses short incompressible B–B bonds that results in high bulk modulus. • Fe{sub x}B{sub 50} adopts the structure of the tetragonal δ-B composed of B{sub 12} icosahedra. • In Fe{sub x}B{sub 50} intraicosahedral bonds are stiffer than intericosahedral ones.« less

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.

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

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

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

DOE PAGES

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel; ...

2015-04-27

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

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

Practice; criteria; provisions; mathematical descriptions: Examples

NASA Astrophysics Data System (ADS)

Wijdieks, J.

1983-06-01

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

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.

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

Winterrose, M.L.; Lucas, M.S.; Yue, A.F.

Synchrotron x-ray diffraction (XRD) measurements, nuclear forward scattering (NFS) measurements, and density functional theory (DFT) calculations were performed on L1{sub 2}-ordered Pd{sub 3}Fe. Measurements were performed at 300 K at pressures up to 33 GPa, and at 7 GPa at temperatures up to 650 K. The NFS revealed a collapse of the Fe57 magnetic moment between 8.9 and 12.3 GPa at 300 K, coinciding with a transition in bulk modulus found by XRD. Heating the sample under a pressure of 7 GPa showed negligible thermal expansion from 300 to 523 K, demonstrating Invar behavior. Zero-temperature DFT calculations identified a ferromagneticmore » ground state and showed several antiferromagnetic states had comparable energies at pressures above 20 GPa.« 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

Hexagonal-structured epsilon-NbN. Ultra-incompressibility, high shear rigidity, and a possible hard superconducting material

DOE PAGES

Zou, Y.; Wang, X.; Chen, T.; ...

2015-06-01

Exploring the structural stability and elasticity of hexagonal ε-NbN helps discover correlations among its physical properties for scientific and technological applications. Here, for the first time, we measured the ultra-incompressibility and high shear rigidity of polycrystalline hexagonal ε-NbN using ultrasonic interferometry and in situ X-ray diffraction, complemented with first-principles density-functional theory calculations up to 30 GPa in pressure. Using a finite strain equation of state approach, the elastic bulk and shear moduli, as well as their pressure dependences are derived from the measured velocities and densities, yielding BS0 = 373.3(15) GPa, G0 = 200.5(8) GPa, ∂B S/∂P = 3.81(3) andmore » ∂G/∂P = 1.67(1). The hexagonal ε-NbN possesses a very high bulk modulus, rivaling that of superhard material cBN (B0 = 381.1 GPa). The high shear rigidity is comparable to that for superhard γ-B (G 0 = 227.2 GPa). We found that the crystal structure of transition-metal nitrides and the outmost electrons of the corresponding metals may dominate their pressure dependences in bulk and shear moduli. In addition, the elastic moduli, Vickers hardness, Debye temperature, melting temperature and a possible superconductivity of hexagonal ε-NbN all increase with pressures, suggesting its exceptional suitability for applications under extreme conditions.« less

Hexagonal-structured epsilon-NbN. Ultra-incompressibility, high shear rigidity, and a possible hard superconducting material

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

Zou, Y.; Wang, X.; Chen, T.

Exploring the structural stability and elasticity of hexagonal ε-NbN helps discover correlations among its physical properties for scientific and technological applications. Here, for the first time, we measured the ultra-incompressibility and high shear rigidity of polycrystalline hexagonal ε-NbN using ultrasonic interferometry and in situ X-ray diffraction, complemented with first-principles density-functional theory calculations up to 30 GPa in pressure. Using a finite strain equation of state approach, the elastic bulk and shear moduli, as well as their pressure dependences are derived from the measured velocities and densities, yielding BS0 = 373.3(15) GPa, G0 = 200.5(8) GPa, ∂B S/∂P = 3.81(3) andmore » ∂G/∂P = 1.67(1). The hexagonal ε-NbN possesses a very high bulk modulus, rivaling that of superhard material cBN (B0 = 381.1 GPa). The high shear rigidity is comparable to that for superhard γ-B (G 0 = 227.2 GPa). We found that the crystal structure of transition-metal nitrides and the outmost electrons of the corresponding metals may dominate their pressure dependences in bulk and shear moduli. In addition, the elastic moduli, Vickers hardness, Debye temperature, melting temperature and a possible superconductivity of hexagonal ε-NbN all increase with pressures, suggesting its exceptional suitability for applications under extreme conditions.« less

Ultrasonic Sound Velocity of Diopside Liquid Under High Pressure and High Temperature Conditions

NASA Astrophysics Data System (ADS)

Xu, M.; Jing, Z.; Chantel, J.; Yu, T.; Wang, Y.; Jiang, P.

2017-12-01

The equation of state (EOS) of silicate liquids is of great significance to the understanding of the dynamics and differentiation of the magmatic systems in Earth and other terrestrial planets. Sound velocity of silicate liquids measured at high pressure can provide direct information on the bulk modulus and its pressure derivative and hence tightly constrain the EOS of silicate liquids. In addition, the sound velocity data can be directly compared to seismic observations to infer the presence of melts in the mantle. While the sound velocity for silicate liquids at ambient pressure has been well established, the high-pressure sound velocity data are still lacking due to experimental challenges. In this study, we successfully determined the sound velocities of diopside (CaMgSi2O6) liquid in a multi-anvil apparatus under high pressure-high temperature conditions from 1 to 4 GPa and 1973 to 2473 K by the ultrasonic interferometry in conjunction with synchrotron X-ray techniques. Diopside was chosen to study because it is not only one of the most important phases in the Earth's upper mantle, but also an end-member composition of model basalt. It is thus an ideal simplified melt composition in the upper mantle. Besides, diopside liquid has been studied by ambient-pressure ultrasonic measurements (e.g., Ai and Lange, 2008) and shock-wave experiments at much higher pressure (e.g., Asimow and Ahrens, 2010), which allows comparison with our results over a large pressure range. Our high-pressure results on the sound velocity of Di liquid are consistent with the ambient-pressure data and show an increase of velocity with pressure (from 3039 m/s at 0.1 GPa to 4215 m/s at 3.5 GPa). Fitting to the Murnaghan EOS gives an isentropic bulk modulus (Ks) of 24.8 GPa and its pressure dependence (K'S) of 7.8. These are consistent with the results from shock-wave experiments on Di liquid (Asimow and Ahrens, 2010), indicating that the technique used in this study is capable to accurately determine the sound velocity of silicate liquids at high pressures. We will use these results to better constrain the hard sphere EOS model for silicate liquids (Jing and Karato, 2011), with implications to the stability of melt layers in the deep mantle under gravity and the presence of partial melts in low velocity zones in the mantle.

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.

Behaviors of Zn2GeO4 under high pressure and high temperature

NASA Astrophysics Data System (ADS)

Shu-Wen, Yang; Fang, Peng; Wen-Tao, Li; Qi-Wei, Hu; Xiao-Zhi, Yan; Li, Lei; Xiao-Dong, Li; Duan-Wei, He

2016-07-01

The structural stability of Zn2GeO4 was investigated by in-situ synchrotron radiation angle dispersive x-ray diffraction. The pressure-induced amorphization is observed up to 10 GPa at room temperature. The high-pressure and high-temperature sintering experiments and the Raman spectrum measurement firstly were performed to suggest that the amorphization is caused by insufficient thermal energy and tilting Zn-O-Ge and Ge-O-Ge bond angles with increasing pressure, respectively. The calculated bulk modulus of Zn2GeO4 is 117.8 GPa from the pressure-volume data. In general, insights into the mechanical behavior and structure evolution of Zn2GeO4 will shed light on the micro-mechanism of the materials variation under high pressure and high temperature. Project supported by the Joint Fund of the National Natural Science Foundation of China and Chinese Academy of Sciences (Grant No. U1332104).

High pressure structural behavior of YGa2: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Sekar, M.; Shekar, N. V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A. K.; Upadhyay, Anuj; Singh, M. N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

2015-03-01

High pressure structural stability studies were carried out on YGa2 (AlB2 type structure at NTP, space group P6/mmm) up to a pressure of 35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at 6 GPa and above 17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B0 for the parent and high pressure phases were estimated using Birch-Murnaghan and modified Birch-Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the 'Ga' networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of 'Ga' atoms interconnected by strong covalent bonds.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory

NASA Astrophysics Data System (ADS)

Nath Gupta, Satyendra; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Elghazali, Moaz A.; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-05-01

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at GPa for NbAs and GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Alloying effects on structural and thermal behavior of Ti{sub 1-x}Zr{sub x}C: A first principles study

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

Chauhan, Mamta, E-mail: mamta-physics@yahoo.co.in; Gupta, Dinesh C., E-mail: sosfizix@gmail.com

2016-05-06

The formation energy, equilibrium lattice parameter, bulk modulus, Debye temperature and heat capacity at constant volume have been calculated for TiC, ZrC, and their intermediate alloys (Ti{sub 1-x}Zr{sub x}C, x = 0,0.25.0.5,0.75,1) using first principles approach. The calculated values of lattice parameter and bulk modulus agree well with the available experimental and earlier theoretical reports. The variation of lattice parameter and bulk modulus with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}C has also been reported. The heat capacities of TiC, ZrC, and their intermediate alloys have been calculated by considering both vibrational and electronic contributions.

The pressure-induced structural response of rare earth hafnate and stannate pyrochlore from 0.1-50 GPa

NASA Astrophysics Data System (ADS)

Turner, K. M.; Rittman, D.; Heymach, R.; Turner, M.; Tracy, C.; Mao, W. L.; Ewing, R. C.

2017-12-01

Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. These compounds are under consideration for applications including as a proposed waste-form for actinides generated in the nuclear fuel cycle. High-pressure transformations in rare earth hafnates (A2Hf2O7, A=Sm, Eu, Gd, Dy, Y, Yb) and stannates (A2Sn2O7, A=Nd, Gd, Er) were investigated to 50 GPa by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Rare-earth hafnates form the pyrochlore structure for A=La-Tb and the defect-fluorite structure for A=Dy-Lu. Lanthanide stannates form the pyrochlore structure. Raman spectra revealed that at ambient pressure all compositions have pyrochlore-type short-range order. Stannate compositions show a larger degree of pyrochlore-type short-range ordering relative to hafnates. In situ high-pressure synchrotron XRD showed that rare earth hafnates and stannates underwent a pressure-induced phase transition to a cotunnite-like (Pnma) structure that begins between 18-25 GPa in hafnates and between 30-33 GPa in stannates. The phase transition is not complete at 50 GPa, and upon decompression, XRD indicates that all compositions transform to defect-fluorite with an amorphous component. In situ Raman spectroscopy showed that disordering in stannates and hafnates occurs gradually upon compression. Pyrochlore-structured hafnates retain short-range order to a higher pressure (30 GPa vs. <10 GPa) than defect-fluorite-structured hafnates. Hafnates and stannates decompressed from 50 GPa show Raman spectra consistent with weberite-type structures, also reported in irradiated stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of 250 GPa for hafnate compositions with the pyrochlore structure, and 400 GPa for hafnate compositions with the defect-fluorite structure. Stannates have a lower bulk modulus relative to hafnates (between 80-150 GPa). Stannate and hafnate pyrochlore compositions taken to high pressure show structural transformations consistent with irradiated pyrochlore, and compositionally disordered pyrochlore: a long-range structure best described by defect-fluorite, and a short-range structure best described by weberite.

Pressure Induced Phase Transition and Electronic Properties of 1d ZnO Nanocrystal: AN AB INITIO Study

NASA Astrophysics Data System (ADS)

Srivastava, Anurag; Tyagi, Neha

2012-10-01

We have analyzed the one-dimensional (1D) ZnO nanocrystals in its wurtzite (B4); zinc-blende (B3) and rocksalt (B1) type phases, by means of density functional theory (DFT) calculations. The energetic stability of nanocrystal has been analyzed using Revised Perdew-Burke-Ernzerhof (revPBE) type parameterized GGA potential. The B3 type phase is most stable amongst other phases of nanocrystals. The computation of ground state properties for all the phases of ZnO nanocrystals finds that the bulk modulus are smaller than their bulk counterpart, in turn softening the material at reduced dimensions. The electronic band structure analysis confirms the semiconducting nature of B4 type phase whereas other two are metallic.

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.

Sound velocity of MgSiO 3 perovskite to Mbar pressure

NASA Astrophysics Data System (ADS)

Murakami, Motohiko; Sinogeikin, Stanislav V.; Hellwig, Holger; Bass, Jay D.; Li, Jie

2007-04-01

Brillouin scattering measurements of the aggregate shear wave velocities in MgSiO 3 perovskite were conducted at high pressure conditions relevant to the Earth's lowermost mantle, approaching 1 Mbar. Infrared laser annealing of samples in a diamond anvil cell allowed us to obtain high quality Brillouin spectra and to drastically extend the upper limit of pressure for Brillouin measurements. We found that the pressure derivative of the shear modulus (d G / d P = G') of MgSiO 3 perovskite is 1.56 ± 0.04, which is distinctly lower than that of previous lower-pressure experiments below 9 GPa. Extrapolation of the high-pressure shear velocities of perovskite to ambient pressure, are in excellent agreement with earlier room pressure Brillouin measurements. The shear modulus, shear velocity and longitudinal velocity at ambient pressure were determined to be G0 = 172.9(15) GPa, VS = 6.49(3) and VP = 10.85(3) km/sec. The mineralogical model that provides a best fit to global seismological 1-D velocity profiles is one that contains 85-90 vol% perovskite in the lower mantle. The results of this study are the first to demonstrate that the elastic wave velocities for a near-adiabatic lower mantle with a bulk composition dominated by magnesium silicate perovskite are consistent with the average lower mantle seismic velocity structure. The large pressure range over which acoustic measurements of MgSiO 3 perovskite performed in this study has thus allowed us to put tighter constraints on compositional models of the Earth's lower mantle.

Degradation of the mechanical properties imaged by seismic tomography during an EGS creation at The Geysers (California) and geomechanical modeling

NASA Astrophysics Data System (ADS)

Jeanne, Pierre; Rutqvist, Jonny; Hutchings, Lawrence; Singh, Ankit; Dobson, Patrick F.; Walters, Mark; Hartline, Craig; Garcia, Julio

2015-03-01

Using coupled thermal-hydro-mechanical (THM) modeling, we evaluated new seismic tomography results associated with stimulation injection at an EGS demonstration project at the Northwest Geysers geothermal steam field, California. We studied high resolution seismic tomography images built from data recorded during three time periods: a period of two months prior to injection and during two consecutive one month periods after injection started in October 2011. Our analysis shows that seismic velocity decreases in areas of most intense induced microseismicity and this is also correlated with the spatial distribution of calculated steam pressure changes. A detailed analysis showed that shear wave velocity decreases with pressure in areas where pressure is sufficiently high to cause shear reactivation of pre-existing fractures. The analysis also indicates that cooling in a liquid zone around the injection well contributes to reduced shear wave velocity. A trend of reducing compressional wave velocity with fluid pressure was also found, but at pressures much above the pressure required for shear reactivation. We attribute the reduction in shear wave velocity to softening in the rock mass shear modulus associated with shear dislocations and associated changes in fracture surface properties. Also, as the rock mass become more fractured and more deformable this favors reservoir expansion caused by the pressure increase, and so the fracture porosity increases leading to a decrease in bulk density, a decrease in Young modulus and finally a decrease in Vp.

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.

Single-Crystal X-Ray Diffraction of Pyrope Garnet to 84 GPa

NASA Astrophysics Data System (ADS)

Finkelstein, G. J.; Dera, P. K.; Duffy, T. S.

2012-12-01

Garnets are characteristic minerals of many metamorphic and igneous rocks, and are also important upper-mantle constituents. Mg-rich (pyrope) garnets occur in both peridotite and eclogite compositions in the upper mantle. At high temperatures and pressures above 25 GPa, garnets transform to the perovskite structure. The post-garnet transition kinetics are sluggish, and in cold subducting slabs garnets could persist metastably at temperatures as high as 1700 K on geological timescales. These phases could add positive buoyancy to a subducting slab, inhibiting subduction. There has been minimal previous work on the 300 K compression behavior of aluminosilicate garnets at pressures higher than 10 GPa. In this work, we have collected single-crystal X-ray diffraction data on near end-member natural pyrope (Dora Maira pyrope) to 84 GPa. By extending the compression of pyrope to much higher pressures, we can better constrain the equation of state while also characterizing the structural response to such extreme pressures for the first time. Crystals were polished to ~5-10 μm in thickness, and loaded in a diamond anvil cell with gold foil and ruby balls as pressure calibrants. Helium was used as a pressure-transmitting medium. High-pressure single-crystal X-ray diffraction experiments were performed at the GSECARS 13-ID-D beamline of the Advanced Photon Source and the 12.2.2 beamline of the Advanced Light Source. Structure refinements were carried out successfully to the highest pressure using Shelx-97, extending the range over which the compression behavior of this material has been characterized by a factor of nearly three. Pyrope exhibits smooth compression behavior and no phase transitions over the investigated pressure range. A preliminary 3rd order Birch-Murnaghan equation of state was successfully fit to data up to 52 GPa. If the bulk modulus is fixed to 170 GPa, a value consistent with previous Brillouin and Ultrasonic studies, our data yields a pressure derivative of the bulk modulus of 4.33(2). The equation of state fitting will be extended to include data up to 84 GPa. The compression mechanisms observed for pyrope are consistent with those reported at lower pressures by Zhang et al., 1998. A detailed description of the structural response of pyrope to high pressures will be reported.

Identification of a potential superhard compound ReCN

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

Fan, Xiaofeng; Li, M. M.; Singh, David J.

2015-01-24

Here, we identify a new ternary compound, ReCN and characterize its properties including structural stability and indicators of hardness using first principles calculations. Furthermore, we find that there are two stable structures with space groups P63mc (HI) and P3m1 (HII), in which there are no C–C and N–N bonds. Both structures, H1 and III are elastically and dynamically stable. The electronic structures show that ReCN is a semiconductor, although the parent compounds, ReC 2 and ReN 2 are both metallic. ReCN is found to possess the outstanding mechanical properties with the large bulk modulus, shear modulus and excellent ideal strengths.more » Additionally, ReCN may perhaps be synthesized relatively easily because it becomes thermodynamic stable with respect to decomposition at very low pressures.« less

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

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

Fan, Dawei; Kuang, Yunqian; Xu, Jingui

2016-09-21

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

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.

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.

Sixfold-coordinated amorphous polymorph of SiO2 under high pressure.

PubMed

Sato, Tomoko; Funamori, Nobumasa

2008-12-19

We have developed synchrotron x-ray absorption and diffraction techniques for measuring the density and structure of noncrystalline materials at high pressures and have applied them to studying the behavior of SiO2 glass. The density, coordination number, and Si-O bond length at a pressure of 50 GPa were measured to be 4.63 g/cm;{3}, 6.3, and 1.71 A, respectively. Based on the density data measured in this study and the sound velocity data available in the literature, the bulk modulus at 50 GPa was estimated to be 390 GPa, which is consistent with the pressure dependence of the density in the vicinity of 50 GPa. These results, together with the knowledge from our exploratory study, suggest that SiO2 glass behaves as a single amorphous polymorph having a sixfold-coordinated structure at pressures above 40-45 GPa up to at least 100 GPa.

Structural stability and phase transition of Bi 2 Te 3 under high pressure and low temperature

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

Zhang, J. L.; Zhang, S. J.; Zhu, J. L.

2017-09-01

Structural stability and phase transition of topological insulator Bi2Te3 were studied via angle-dispersive synchrotron radiation X-ray diffraction under high pressure and low temperature condition. The results manifest that the R-3m phase (phase I) is stable at 8 K over the pressure range up to 10 GPa and phase transition occurs between 8 K and 45 K at 8 GPa. According to the Birch-Murnaghan equation of state, the bulk modulus at ambient pressure B0 was estimated to be 45 ± 3 GPa with the assumption of B0' = 4. The structural robustness of phase I at 8 K suggests that themore » superconductivity below 10 GPa is related to phase I. Topological properties of superconducting Bi2Te3 phase under pressure were discussed.« 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.

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

NASA Technical Reports Server (NTRS)

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

1987-01-01

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

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

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

Chuvashova, Irina, E-mail: irina.chuvashova@gmail.com; Bayerisches Geoinstitut, University of Bayreuth, D-95440 Bayreuth; Bykova, Elena

In the present study single crystals of rhombohedral α-B were investigated under pressure to 60 GPa by means of single-crystal X-ray diffraction. The bulk modulus of α-B was found to be K=224(7) GPa (K′=3.0(3)). Measurements of interatomic distances as a function of pressure revealed that the intericosahedral two-center two-electron (2c–2e) bonds are almost as stiff as some of intraicosahedral ones. The three-center two-electron (3c–2e) intericosahedral bonds show much higher compliance compared to other bonds in α-B. The vibrational properties of α-B under pressure were investigated by Raman spectroscopy at pressures up to 160 GPa and IR spectroscopy at pressures upmore » to 53 GPa. - Graphical abstract: The rhombohedral α-B is highly incompressible and extremely stable: it maintains its crystal structure up to 160 GPa and its intericosahedral 2e2c bonds are almost as stiff as some of intraicosahedral ones. - Highlights: • Structural stability of α-B has been investigated up to 160 GPa on single crystals. • Single-crystal x-ray diffraction reveals that α-B is highly incompressible. • Compressibility of B{sub 12} icosahedra is considerably lower than that of the bulk material. • Intericosahedral 2e2c bonds are almost as stiff as some of intraicosahedral ones.« less

The Compressibility of a Natural Kyanite at 300 K

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

Liu, X.; Shieh, S; Fleet, M

2009-01-01

The compressional behaviour of a natural kyanite, (Al{sub 1.99}Fe{sub 0.01})SiO{sub 5}, has been investigated to about 17.5 GPa at 300 K using a diamond-anvil cell and synchrotron X-ray diffraction. The pressure-volume data fitted to the third-order Birch-Murnaghan equation of state (EoS) yield an isothermal bulk modulus (K{sub 0T}) of 192 {+-} 6 GPa and pressure derivative (K'{sub 0T}) of 6 {+-} 1. When K'{sub 0T} is fixed as 4, the derived K{sub 0T} is 201 {+-} 2 GPa. These values are in excellent agreement with most experimental determinations in the literature. Consequently, it can be concluded that the compressibility ofmore » kyanite under high pressures has been accurately constrained.« less

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

NASA Astrophysics Data System (ADS)

Rasky, Daniel J.; Milstein, Frederick

1986-02-01

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

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

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

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

Verification of experimental dynamic strength methods with atomistic ramp-release simulations

DOE PAGES

Moore, Alexander P.; Brown, Justin L.; Lim, Hojun; ...

2018-05-04

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressuremore » gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. Furthermore, these simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.« less

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.

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

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

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

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

Synthetic lead bromapatite: X-ray structure at ambient pressure and compressibility up to about 20 GPa

NASA Astrophysics Data System (ADS)

Liu, Xi; Fleet, Michael E.; Shieh, Sean R.; He, Qiang

2011-05-01

Lead bromapatite [Pb10(PO4)6Br2] has been synthesized via solid-state reaction at pressures up to 1.0 GPa, and its structure determined by single-crystal X-ray diffraction at ambient temperature and pressure. The large bromide anion is accommodated in the c-axis channel by lateral displacements of structural elements, particularly of Pb2 cations and PO4 tetrahedra. The compressibility of bromapatite was also investigated up to about 20.7 GPa at ambient temperature, using a diamond-anvil cell and synchrotron X-ray radiation. The compressibility of lead bromapatite is significantly different from that of lead fluorapatite. The pressure-volume data of lead bromapatite ( P < 10 GPa) fitted to the third-order Birch-Murnaghan equation yield an isothermal bulk modulus ( K T ) of 49.8(16) GPa and first pressure derivative ( KT^' } ) of 10.1(10). If KT^' } is fixed at 4, the derived K T is 60.8(11) GPa. The relative difference of the bulk moduli of these two lead apatites is thus about 12%, which is about two times the relative difference of the bulk moduli (~5%) of the calcium apatites fluorapatite [Ca10(PO4)6F2], chlorapatite [Ca10(PO4)6Cl2] and hydroxylapatite [Ca10(PO4)6(OH)2]. Another interesting feature apparently related to the replacement of F by Br in lead apatite is the switch in the principle axes of the strain ellipsoid: the c-axis is less compressible than the a-axis in lead bromapatite but more compressible in lead fluorapatite.

Superconductivity under high pressure in the binary compound CaLi2

NASA Astrophysics Data System (ADS)

Debessai, M.; Matsuoka, T.; Hamlin, J. J.; Gangopadhyay, A. K.; Schilling, J. S.; Shimizu, K.; Ohishi, Y.

2008-12-01

Feng predicted for CaLi2 highly anomalous properties with possible superconductivity under very high pressures, including for the hcp polymorph a significant lattice bifurcation at pressures above 47 GPa. More recently, however, Feng suggested that for pressures exceeding 20 GPa CaLi2 may dissociate into elemental Ca and Li. Here we present for hcp CaLi2 measurements of the electrical resistivity and ac susceptibility to low temperatures under pressures as high as 81 GPa. Pressure-induced superconductivity is observed in the pressure range of 11-81 GPa, with Tc reaching values as high as 13 K. X-ray diffraction studies to 54 GPa at 150 K reveal that hcp CaLi2 undergoes a structural phase transition above 23 GPa to orthorhombic but does not dissociate into elemental Ca and Li. In the hcp phase a fit of the equation of state with the Murnaghan equation yields the bulk modulus Bo=15(2)GPa and dBo/dP=3.2(6) .

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.

Electronic, elastic and optical properties of divalent (R+2X) and trivalent (R+3X) rare earth monochalcogenides

NASA Astrophysics Data System (ADS)

Kumar, V.; Chandra, S.; Singh, J. K.

2017-08-01

Based on plasma oscillations theory of solids, simple relations have been proposed for the calculation of bond length, specific gravity, homopolar energy gap, heteropolar energy gap, average energy gap, crystal ionicity, bulk modulus, electronic polarizability and dielectric constant of rare earth divalent R+2X and trivalent R+3X monochalcogenides. The specific gravity of nine R+2X, twenty R+3X, and bulk modulus of twenty R+3X monochalcogenides have been calculated for the first time. The calculated values of all parameters are compared with the available experimental and the reported values. A fairly good agreement has been obtained between them. The average percentage deviation of two parameters: bulk modulus and electronic polarizability for which experimental data are known, have also been calculated and found to be better than the earlier correlations.

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.

Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion

PubMed Central

Niu, Haiyang; Chen, Xing-Qiu; Liu, Peitao; Xing, Weiwei; Cheng, Xiyue; Li, Dianzhong; Li, Yiyi

2012-01-01

Traditional strengthening ways, such as strain, precipitation, and solid-solution, come into effect by pinning the motion of dislocation. Here, through first-principles calculations we report on an extra-electron induced covalent strengthening mechanism, which alters chemical bonding upon the introduction of extra-valence electrons in the matrix of parent materials. It is responsible for the brittle and high-strength properties of Al12W-type compounds featured by the typical fivefold icosahedral cages, which are common for quasicrystals and bulk metallic glasses (BMGs). In combination with this mechanism, we generalize ductile-to-brittle criterion in a universal hyperbolic form by integrating the classical Pettifor's Cauchy pressure with Pugh's modulus ratio for a wide variety of materials with cubic lattices. This study provides compelling evidence to correlate Pugh's modulus ratio with hardness of materials and may have implication for understanding the intrinsic brittleness of quasicrystals and BMGs. PMID:23056910

Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion.

PubMed

Niu, Haiyang; Chen, Xing-Qiu; Liu, Peitao; Xing, Weiwei; Cheng, Xiyue; Li, Dianzhong; Li, Yiyi

2012-01-01

Traditional strengthening ways, such as strain, precipitation, and solid-solution, come into effect by pinning the motion of dislocation. Here, through first-principles calculations we report on an extra-electron induced covalent strengthening mechanism, which alters chemical bonding upon the introduction of extra-valence electrons in the matrix of parent materials. It is responsible for the brittle and high-strength properties of Al(12)W-type compounds featured by the typical fivefold icosahedral cages, which are common for quasicrystals and bulk metallic glasses (BMGs). In combination with this mechanism, we generalize ductile-to-brittle criterion in a universal hyperbolic form by integrating the classical Pettifor's Cauchy pressure with Pugh's modulus ratio for a wide variety of materials with cubic lattices. This study provides compelling evidence to correlate Pugh's modulus ratio with hardness of materials and may have implication for understanding the intrinsic brittleness of quasicrystals and BMGs.

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.

In-situ high-pressure powder X-ray diffraction study of α-zirconium phosphate.

PubMed

Readman, Jennifer E; Lennie, Alistair; Hriljac, Joseph A

2014-06-01

The high-pressure structural chemistry of α-zirconium phosphate, α-Zr(HPO4)2·H2O, was studied using in-situ high-pressure diffraction and synchrotron radiation. The layered phosphate was studied under both hydrostatic and non-hydrostatic conditions and Rietveld refinement carried out on the resulting diffraction patterns. It was found that under hydrostatic conditions no uptake of additional water molecules from the pressure-transmitting medium occurred, contrary to what had previously been observed with some zeolite materials and a layered titanium phosphate. Under hydrostatic conditions the sample remained crystalline up to 10 GPa, but under non-hydrostatic conditions the sample amorphized between 7.3 and 9.5 GPa. The calculated bulk modulus, K0 = 15.2 GPa, showed the material to be very compressible with the weak linkages in the structure of the type Zr-O-P.

Boron monosulfide: Equation of state and pressure-induced phase transition

NASA Astrophysics Data System (ADS)

Cherednichenko, K. A.; Kruglov, I. A.; Oganov, A. R.; Le Godec, Y.; Mezouar, M.; Solozhenko, V. L.

2018-04-01

Quasi-hydrostatic compression of rhombohedral boron monosulfide (r-BS) has been studied up to 50 GPa at room temperature using diamond-anvil cells and angle-dispersive synchrotron X-ray diffraction. A fit of the experimental P-V data to the Vinet equation of state yields the bulk modulus B0 of 42.2(1.4) GPa and its first pressure derivative B0' of 7.6(2) that are in excellent agreement with our ab initio calculations. Formation of a new high-pressure phase of boron monosulfide (hp-BS) has been observed above 35 GPa. According to ab initio evolutionary crystal structure predictions combined with Rietveld refinement of high-pressure X-ray diffraction data, the structure of hp-BS has trigonal symmetry and belongs to the space group P-3m1. As it follows from the electron density of state calculations, the phase transformation is accompanied by an insulator-metal transition.

Equation of state for technetium from X-ray diffraction and first-principle calculations

DOE PAGES

Mast, Daniel S.; Kim, Eunja; Siska, Emily M.; ...

2016-03-20

Here, the ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressure scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with anmore » ambient isothermal bulk modulus of B 0T = 288 GPa and a first pressure derivative of B' = 5.9(2) best represent the compression behavior of technetium metal.« less

Equation of state for technetium from X-ray diffraction and first-principle calculations

NASA Astrophysics Data System (ADS)

Mast, Daniel S.; Kim, Eunja; Siska, Emily M.; Poineau, Frederic; Czerwinski, Kenneth R.; Lavina, Barbara; Forster, Paul M.

2016-08-01

The ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressureEquation of state for technetium from X-ray diffraction and first-principle calculations scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with an ambient isothermal bulk modulus of B0T=288 GPa and a first pressure derivative of B‧=5.9(2) best represent the compression behavior of technetium metal.

Pressure-Driven Spin Crossover Involving Polyhedral Transformation in Layered Perovskite Cobalt Oxyfluoride

PubMed Central

Tsujimoto, Yoshihiro; Nakano, Satoshi; Ishimatsu, Naoki; Mizumaki, Masaichiro; Kawamura, Naomi; Kawakami, Takateru; Matsushita, Yoshitaka; Yamaura, Kazunari

2016-01-01

We report a novel pressure-driven spin crossover in layered cobalt oxyfluoride Sr2CoO3F with a distorted CoO5 square pyramid loosely bound with a fluoride ion. Upon increasing pressure, the spin state of the Co(III) cation gradually changes from a high spin state (S = 2) to a low spin state (S = 0) accompanied by a anomalously large volume contraction (bulk modulus, 76.8(5) GPa). The spin state change occurs on the CoO5 pyramid in a wide pressure range, but the concomitant gradual shrinkage of the Co–F bond length with pressure gives rise to a polyhedral transformation to the CoO5F octahedron without a structural phase transition, leading to the full conversion to the LS state at 12 GPa. The present results provide new effective strategy to fine-tune electronic properties of mixed anion systems by controlling the covalency in metal-ligand bonds under pressure. PMID:27805031

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory.

PubMed

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D V S; Shekhar, C; Elghazali, Moaz A; Naumov, Pavel G; Medvedev, Sergey A; Felser, C; Waghmare, U V; Sood, A K

2018-05-10

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at [Formula: see text] GPa for NbAs and [Formula: see text] GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at [Formula: see text] for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at [Formula: see text] for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

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.

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.

Polyamorphism in Yb-based metallic glass induced by pressure

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

Li, Liangliang; Luo, Qiang; Li, Renfeng

2017-04-25

The Yb 62.5Zn 15Mg 17.5Cu 5 metallic glass is investigated using synchrotron x-ray total scattering method up to 38.4 GPa. The polyamorphic transformation from low density to high density with a transition region between 14.1 and 25.2 GPa is observed, accompanying with a volume collapse reflected by a discontinuousness of isothermal bulk modulus. This collapse is caused by that distortional icosahedron short range order precedes to perfect icosahedron, which might link to Yb 4f electron delocalization upon compression, and match the result of in situ electrical resistance measurement under high pressure conditions. Furthermore, this discovery in Yb-based metallic glass, combinedmore » with the previous reports on other metallic glass systems, demonstrates that pressure induced polyamorphism is the general behavior for typical lanthanide based metallic glasses.« less

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.

Static compression of Ca(OH)2 at room temperature - Observations of amorphization and equation of state measurements to 10.7 GPa

NASA Technical Reports Server (NTRS)

Meade, Charles; Jeanloz, Raymond

1990-01-01

X-ray diffraction measurements are reported for Ca(OH)2 portlandite as it is compressed to 37.6 GPa in the diamond cell at room temperature. Between 10.7 and 15.4 GPa crystalline Ca(OH)2 transforms to a glass, and on decompression the glass recrystallizes between 3.6 and 5.1 GPa. Below pressures of 10.7 GPa the elastic compression of crystalline Ca(OH)2 was measured. A finite strain analysis of these data shows that the isothermal bulk modulus and its pressure derivative are 37.8 + or - 1.8 GPa and 5.2 + or - 0.7 at zero pressure. The change in the unit cell dimensions indicates that the linear incompressibilities of Ca(OH)2 differ by a factor of three.

Correction to the gas phase pressure term in the continuum model for partially saturated granular media presented by Pietruszczak and co-workers

NASA Astrophysics Data System (ADS)

Iveson, Simon M.

2003-06-01

Pietruszczak and coworkers (Internat. J. Numer. Anal. Methods Geomech. 1994; 18(2):93-105; Comput. Geotech. 1991; 12( ):55-71) have presented a continuum-based model for predicting the dynamic mechanical response of partially saturated granular media with viscous interstitial liquids. In their model they assume that the gas phase is distributed uniformly throughout the medium as discrete spherical air bubbles occupying the voids between the particles. However, their derivation of the air pressure inside these gas bubbles is inconsistent with their stated assumptions. In addition the resultant dependence of gas pressure on liquid saturation lies outside of the plausible range of possible values for discrete air bubbles. This results in an over-prediction of the average bulk modulus of the void phase. Corrected equations are presented.

Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

NASA Astrophysics Data System (ADS)

Manikandan, M.; Rajeswarapalanichamy, R.; Iyakutti, K.

2018-03-01

First-principles calculations based on density functional theory was performed to analyse the structural stability of transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt). It is observed that zinc-blende phase is the most stable one for these carbides. Pressure-induced structural phase transition from zinc blende to NiAs phase is predicted at the pressures of 248.5 GPa, 127 GPa and 142 GPa for OsC, IrC and PtC, respectively. The electronic structure reveals that RuC exhibits a semiconducting behaviour with an energy gap of 0.7056 eV. The high bulk modulus values of these carbides indicate that these metal carbides are super hard materials. The high B/G value predicts that the carbides are ductile in their most stable phase.

X-ray Diffraction Study of Aluminum Carbide Powder to 50 GPa

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

Ji, C.; Ma, Y; Chyu, M

2009-01-01

The crystal structure and equation of state (EOS) of aluminum carbide (Al{sub 4}C{sub 3}) have been determined directly up to 50.1 GPa at room temperature by the synchrotron x-ray diffraction techniques. The results indicate that Al{sub 4}C{sub 3} remained in rhombohedral structure under all tested pressure-temperature conditions and exhibited anisotropic compressibility, with the c-axis more compressible than the a-axis. Fitting the experimental data to third order Birch-Murnaghan EOS yields a bulk modulus of K{sub OT} = 233 {+-} 6 GPa with its pressure derivative K{sub OT}{prime} = 3.4 {+-} 0.4, while the second-order EOS yields K{sub OT} = 223 {+-}more » 2 GPa.« less

Linking microscopic and macroscopic response in disordered solids

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

Equation of state, phase stability, and phase transformations of uranium-6 wt. % niobium under high pressure and temperature

NASA Astrophysics Data System (ADS)

Zhang, Jianzhong; Vogel, Sven; Brown, Donald; Clausen, Bjorn; Hackenberg, Robert

2018-05-01

In-situ time-of-flight neutron diffraction experiments were conducted on the uranium-niobium alloy with 6 wt. % Nb (U-6Nb) at pressures up to 4.7 GPa and temperatures up to 1073 K. Upon static compression at room temperature, the monoclinic structure of U-6Nb (α″ U-6Nb) remains stable up to the highest experimental pressure. Based on the pressure-volume measurements at room temperature, the least-squares fit using the finite-strain equation of state (EOS) yields an isothermal bulk modulus of B0 = 127 ± 2 GPa for the α″-phase of U-6Nb. The calculated zero-pressure bulk sound speed from this EOS is 2.706 ± 0.022 km/s, which is in good agreement with the linear extrapolation of the previous Hugoniot data above 12 GPa for α″ U-6Nb, indicating that the dynamic response under those shock-loading conditions is consistent with the stabilization of the initial monoclinic phase of U-6Nb. Upon heating at ambient and high pressures, the metastable α″ U-6Nb exhibits complex transformation paths leading to the diffusional phase decomposition, which are sensitive to applied pressure, stress state, and temperature-time path. These findings provide new insight into the behavior of atypical systems such as U-Nb and suggest that the different U-Nb phases are separated by rather small energies and hence highly sensitive to compositional, thermal, and mechanical perturbations.

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.

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.

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.

Static and Dynamic Moduli of Malm Carbonate: A Poroelastic Correlation

NASA Astrophysics Data System (ADS)

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

2016-08-01

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

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.

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

NASA Technical Reports Server (NTRS)

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

2009-01-01

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

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.

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

3D seismic modeling in geothermal reservoirs with a distribution of steam patch sizes, permeabilities and saturations, including ductility of the rock frame

NASA Astrophysics Data System (ADS)

Carcione, José M.; Poletto, Flavio; Farina, Biancamaria; Bellezza, Cinzia

2018-06-01

Seismic propagation in the upper part of the crust, where geothermal reservoirs are located, shows generally strong velocity dispersion and attenuation due to varying permeability and saturation conditions and is affected by the brittleness and/or ductility of the rocks, including zones of partial melting. From the elastic-plastic aspect, the seismic properties (seismic velocity, quality factor and density) depend on effective pressure and temperature. We describe the related effects with a Burgers mechanical element for the shear modulus of the dry-rock frame. The Arrhenius equation combined to the octahedral stress criterion define the Burgers viscosity responsible of the brittle-ductile behaviour. The effects of permeability, partial saturation, varying porosity and mineral composition on the seismic properties is described by a generalization of the White mesoscopic-loss model to the case of a distribution of heterogeneities of those properties. White model involves the wave-induced fluid flow attenuation mechanism, by which seismic waves propagating through small-scale heterogeneities, induce pressure gradients between regions of dissimilar properties, where part of the energy of the fast P-wave is converted to slow P (Biot)-wave. We consider a range of variations of the radius and size of the patches and thin layers whose probability density function is defined by different distributions. The White models used here are that of spherical patches (for partial saturation) and thin layers (for permeability heterogeneities). The complex bulk modulus of the composite medium is obtained with the Voigt-Reuss-Hill average. Effective pressure effects are taken into account by using exponential functions. We then solve the 3D equation of motion in the space-time domain, by approximating the White complex bulk modulus with that of a set of Zener elements connected in series. The Burgers and generalized Zener models allows us to solve the equations with a direct grid method by the introduction of memory variables. The algorithm uses the Fourier pseudospectral method to compute the spatial derivatives. It is tested against an analytical solution obtained with the correspondence principle. We consider two main cases, namely the same rock frame (uniform porosity and permeability) saturated with water and a distribution of steam patches, and water-saturated background medium with thin layers of dissimilar permeability. Our model indicates how seismic properties change with the geothermal reservoir temperature and pressure, showing that both seismic velocity and attenuation can be used as a diagnostic tool to estimate the in situ conditions.

Effect of aluminium on the compressibility of silicate perovskite

NASA Astrophysics Data System (ADS)

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

2004-08-01

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

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

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

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

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

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Spontaneous deswelling of pNIPAM microgels at high concentrations

NASA Astrophysics Data System (ADS)

Gasser, Urs; Scotti, Andrea; Herman, Emily S.; Pelaez-Fernandez, Miguel; Han, Jun; Menzel, Andreas; Lyon, L. Andrew; Fernandez-Nieves, Alberto

Polydisperse suspensions of pNIPAM microgel particles show a unique, spontaneous particle deswelling behavior. Beyond a critical concentration, the largest microgels deswell and thereby reduce the polydispersity of the suspension. We have recently unraveled the mechanism of this spontaneous, selective deswelling. pNIPAM microgels carry charged sulfate groups originating from the ammonium persulfate starter used in particle synthesis. Most of the ammonium counterions are trapped close to the microgel surface, but a fraction of them escapes the electrostatic attraction and contributes to the osmotic pressure of the suspension. The counterion clouds of neighboring particles progressively overlap with increasing volume fraction, leading to an increase of free counterions and the osmotic pressure outside but not inside the microgel particles. We find particles to deswell when the resulting osmotic pressure difference between the inside and the outside becomes larger their bulk modulus. For pNIPAM microgels synthesized with the same protocol, the largest particles are the softest and deswell first.

Pressure-induced polymerization of P(CN) 3

DOE PAGES

Gou, Huiyang; Yonke, Brendan L.; Epshteyn, Albert; ...

2015-05-21

Motivated to explore the formation of novel extended carbon-nitrogen solids via well-defined molecular precursor pathways, we studied the chemical reactivity of highly pure phosphorous tricyanide, P(CN) 3, under conditions of high pressure at room temperature. Raman and infrared (IR) spectroscopic measurements reveal a series of phase transformations below 10 GPa, and several low-frequency vibrational modes are reported for the first time. Synchrotron powder Xray diffraction (PXRD) measurements taken during compression show that molecular P(CN) 3 is highly compressible with a bulk modulus of 10.0±0.3 GPa and polymerizes into an amorphous solid above ~10.0 GPa. Raman and infrared (IR) spectra, togethermore » with first-principles molecular-dynamics simulations, show that the amorphization transition is associated with polymerization of the cyanide groups into CN bonds with predominantly sp 2 character, similar to known carbon nitrides, resulting in a novel PCN polymeric phase, which is recoverable to ambient pressure.« less

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

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

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

High pressure effects on U L 3 x-ray absorption in partial fluorescence yield mode and single crystal x-ray diffraction in the heavy fermion compound UCd 11

DOE PAGES

Nasreen, Farzana; Antonio, Daniel; VanGennep, Derrick; ...

2016-02-15

© 2016 IOP Publishing Ltd. We report a study of high pressure x-ray absorption (XAS) performed in the partial fluorescence yield mode (PFY) at the U L 3 edge (0-28.2 GPa) and single crystal x-ray diffraction (SXD) (0-20 GPa) on the UCd 11 heavy fermion compound at room temperature. Under compression, the PFY-XAS results show that the white line is shifted by +4.1(3) eV at the highest applied pressure of 28.2 GPa indicating delocalization of the 5f electrons. The increase in full width at half maxima and decrease in relative amplitude of the white line with respect to the edgemore » jump point towards 6d band broadening under high pressure. A bulk modulus of K 0 = 62(1) GPa and its pressure derivative, = 4.9(2) was determined from high pressure SXD results. Both the PFY-XAS and diffraction results do not show any sign of a structural phase transition in the applied pressure range.« less

Experimental and theoretical investigation of a mesoporous KxWO3 material having superior mechanical strength

NASA Astrophysics Data System (ADS)

Dey, Sonal; Anderson, Sean T.; Mayanovic, Robert A.; Sakidja, Ridwan; Landskron, Kai; Kokoszka, Berenika; Mandal, Manik; Wang, Zhongwu

2016-01-01

Mesoporous materials with tailored properties hold great promise for energy harvesting and industrial applications. We have synthesized a novel tungsten bronze mesoporous material (KxWO3; x ~ 0.07) having inverse FDU-12 type pore symmetry and a crystalline framework. In situ small angle X-ray scattering (SAXS) measurements of the mesoporous K0.07WO3 show persistence of a highly ordered meso-scale pore structure to high pressure conditions (~18.5 GPa) and a material with remarkable mechanical strength despite having ~35% porosity. Pressure dependent in situ SAXS measurements reveal a bulk modulus κ = 44 +/- 4 GPa for the mesoporous KxWO3 which is comparable to the corresponding value for the bulk monoclinic WO3 (γ-WO3). Evidence from middle angle (MAXS) and wide angle X-ray scattering (WAXS), high-resolution transmission electron microscopy (HR-TEM) and Raman spectroscopy shows that the presence of potassium leads to the formation of a K-bearing orthorhombic tungsten bronze (OTB) phase within a monoclinic WO3 host structure. Our ab initio molecular dynamics calculations show that the formation of the OTB phase provides superior strength to the mesoporous K0.07WO3.Mesoporous materials with tailored properties hold great promise for energy harvesting and industrial applications. We have synthesized a novel tungsten bronze mesoporous material (KxWO3; x ~ 0.07) having inverse FDU-12 type pore symmetry and a crystalline framework. In situ small angle X-ray scattering (SAXS) measurements of the mesoporous K0.07WO3 show persistence of a highly ordered meso-scale pore structure to high pressure conditions (~18.5 GPa) and a material with remarkable mechanical strength despite having ~35% porosity. Pressure dependent in situ SAXS measurements reveal a bulk modulus κ = 44 +/- 4 GPa for the mesoporous KxWO3 which is comparable to the corresponding value for the bulk monoclinic WO3 (γ-WO3). Evidence from middle angle (MAXS) and wide angle X-ray scattering (WAXS), high-resolution transmission electron microscopy (HR-TEM) and Raman spectroscopy shows that the presence of potassium leads to the formation of a K-bearing orthorhombic tungsten bronze (OTB) phase within a monoclinic WO3 host structure. Our ab initio molecular dynamics calculations show that the formation of the OTB phase provides superior strength to the mesoporous K0.07WO3. Electronic supplementary information (ESI) available: Experimental details of SEM and TEM measurements, SAXS data analysis, the procedure for Rietveld refinement, peak fitting for the Raman results, the modelling approach, UV-Vis and N2 sorption measurements. See DOI: 10.1039/c5nr07941a

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.

Structural, vibrational and thermophysical properties of pyrophyllite by semi-empirical density functional modelling

NASA Astrophysics Data System (ADS)

Ulian, Gianfranco; Valdrè, Giovanni

2015-07-01

Pyrophyllite has a significant role in both geophysics as a hydrous phase, which can recycle water into the Earth's mantle, and many industrial applications, such as petroleum and civil engineering. However, very few works have been proposed to fully characterize the thermodynamic properties of this mineral, especially at atomic scale. In the present work, we report structural, vibrational, thermochemical and thermophysical properties of pyrophyllite, calculated at the density functional theory level with the hybrid B3LYP functional, all-electron Gaussian-type orbitals and taking into account a correction to include dispersive forces. V( P, T) data at 300 K fit with isothermal third-order Birch-Murnaghan equations of state and yield K T 0 = 46.57 GPa, K' = 10.51 and V 0 = 213.67 Å3, where K T 0 is the thermal bulk modulus at 0 GPa, K' is the first derivative and V 0 is the volume at zero pressure, in very good agreement with recent experimental results obtained by in situ single-crystal synchrotron XRD. The compressional behaviour is highly anisotropic, with axial compressibility in ratio β( a):β( b):β( c) = 1.218:1.000:4.188. Pyrophyllite bulk modulus, thermal expansion coefficients and heat capacity at different P- T conditions are provided. The results of this kind of analysis can be useful in both geophysical and technological applications of the mineral and expand the high-temperature and high-pressure knowledge of this phase at physical conditions that are still difficult to obtain by experimental means. The simulated vibrational spectrum can also be used as a guideline by other authors in their experimental investigation of pyrophyllite.

Transesophageal echocardiographic strain imaging predicts aortic biomechanics: Beyond diameter.

PubMed

Emmott, Alexander; Alzahrani, Haitham; Alreishidan, Mohammed; Therrien, Judith; Leask, Richard L; Lachapelle, Kevin

2018-03-11

Clinical guidelines recommend resection of ascending aortic aneurysms at diameters 5.5 cm or greater to prevent rupture or dissection. However, approximately 40% of all ascending aortic dissections occur below this threshold. We propose new transesophageal echocardiography strain-imaging moduli coupled with blood pressure measurements to predict aortic dysfunction below the surgical threshold. A total of 21 patients undergoing aortic resection were recruited to participate in this study. Transesophageal echocardiography imaging of the aortic short-axis and invasive radial blood pressure traces were taken for 3 cardiac cycles. By using EchoPAC (GE Healthcare, Madison, Wis) and postprocessing in MATLAB (MathWorks, Natick, Mass), circumferential stretch profiles were generated and combined with the blood pressure traces. From these data, 2 in vivo stiffness moduli were calculated: the Cardiac Cycle Pressure Modulus and Cardiac Cycle Stress Modulus. From the resected aortic ring, testing squares were isolated for ex vivo mechanical analysis and histopathology. Each square underwent equibiaxial tensile testing to generate stress-stretch profiles for each patient. Two ex vivo indices were calculated from these profiles (energy loss and incremental stiffness) for comparison with the Cardiac Cycle Pressure Modulus and Cardiac Cycle Stress Modulus. The echo-derived stiffness moduli demonstrate positive significant covariance with ex vivo tensile biomechanical indices: energy loss (vs Cardiac Cycle Pressure Modulus: R 2  = 0.5873, P < .0001; vs Cardiac Cycle Stress Modulus: R 2  = 0.6401, P < .0001) and apparent stiffness (vs Cardiac Cycle Pressure Modulus: R 2  = 0.2079, P = .0378; vs Cardiac Cycle Stress Modulus: R 2  = 0.3575, P = .0042). Likewise, these transesophageal echocardiography-derived moduli are highly predictive of the histopathologic composition of collagen and elastin (collagen/elastin ratio vs Cardiac Cycle Pressure Modulus: R 2  = 0.6165, P < .0001; vs Cardiac Cycle Stress Modulus: R 2  = 0.6037, P < .0001). Transesophageal echocardiography-derived stiffness moduli correlate strongly with aortic wall biomechanics and histopathology, which demonstrates the added benefit of using simple echocardiography-derived biomechanics to stratify patient populations. Copyright © 2018. Published by Elsevier Inc.

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) | .

High-Pressure Study of Perovskites and Postperovskites in the (Mg,Fe)GeO 3 System

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

Stan, Camelia V.; Dutta, Rajkrishna; Cava, Robert J.

2017-06-22

The effect of incorporation of Fe 2+ on the perovskite (Pbnm) and postperovskite (Cmcm) structures was investigated in the (Mg,Fe)GeO 3 system at high pressures and temperatures using laser-heated diamond anvil cell and synchrotron X-ray diffraction. Samples with compositions of Mg# ≥ 48 were shown to transform to the perovskite (~30 GPa and ~1500 K) and postperovskite (>55 GPa, ~1600–1800 K) structures. Compositions with Mg# ≥ 78 formed single-phase perovskite and postperovskite, whereas those with Mg# < 78 showed evidence for partial decomposition. The incorporation of Fe into the perovskite structure causes a decrease in octahedral distortion as well asmore » a modest decrease in bulk modulus (K 0) and a modest increase in zero-pressure volume (V 0). It also leads to a decrease in the perovskite-to-postperovskite phase transition pressure by ~9.5 GPa over compositions from Mg#78 to Mg#100.« less

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

Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye

Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy 2Ti 2O 7 and Dy 2Zr 2O 7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defectsmore » in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy 2Ti 2O 7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy 2Zr 2O 7. Lastly, these improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.« less

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

Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye

Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy 2Ti 2O 7 and Dy 2Zr 2O 7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defectsmore » in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy 2Zr 2O 7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy 2Zr 2O 7. These improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.« less

An Investigation of Flow in Nozzle Hole of Dimethyl Ether

NASA Astrophysics Data System (ADS)

Kato, M.; Yokota, T.; Weber, J.; Gill, D.

2015-12-01

For over twenty years, DME has shown itself to be a most promising fuel for diesel combustion. DME is produced by simple synthesis of such common sources as coal, natural gas, biomass, and waste feedstock. DME is a flammable, thermally-stable liquid similar to liquefied petroleum gas (LPG) and can be handled like LPG. However, the physical properties of DME such as its low viscosity, lubricity and bulk modulus have negative effects for the fuel injection system, which have both limited the achievable injection pressures to about 500 bar and DME's introduction into the market. To overcome some of these effects, a common rail fuel injection system was adapted to operate with DME and produce injection pressures of up to 1000 bar. To understand the effect of the high injection pressure, tests were carried out using 2D optically accessed nozzles. This allowed the impact of the high vapour pressure of DME on the onset of cavitation in the nozzle hole to be assessed and improve the flow characteristics.

Explicit use of the Biot coefficient in predicting shear-wave velocity of water-saturated sediments

USGS Publications Warehouse

Lee, M.W.

2006-01-01

Predicting the shear-wave (S-wave) velocity is important in seismic modelling, amplitude analysis with offset, and other exploration and engineering applications. Under the low-frequency approximation, the classical Biot-Gassmann theory relates the Biot coefficient to the bulk modulus of water-saturated sediments. If the Biot coefficient under in situ conditions can be estimated, the shear modulus or the S-wave velocity can be calculated. The Biot coefficient derived from the compressional-wave (P-wave) velocity of water-saturated sediments often differs from and is less than that estimated from the S-wave velocity, owing to the interactions between the pore fluid and the grain contacts. By correcting the Biot coefficients derived from P-wave velocities of water-saturated sediments measured at various differential pressures, an accurate method of predicting S-wave velocities is proposed. Numerical results indicate that the predicted S-wave velocities for consolidated and unconsolidated sediments agreewell with measured velocities. ?? 2006 European Association of Geoscientists & Engineers.

Classical density-functional theory of inhomogeneous water including explicit molecular structure and nonlinear dielectric response.

PubMed

Lischner, Johannes; Arias, T A

2010-02-11

We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an exact expression of the entropy of noninteracting molecules and thus provides an ideal starting point for the inclusion of complex intermolecular interactions which depend on the orientation of the interacting molecules. We show how an excess free-energy functional can be constructed to reproduce the following properties of water: the dielectric response; the experimental site-site correlation functions; the surface tension; the bulk modulus of the liquid and the variation of this modulus with pressure; the density of the liquid and the vapor phase; and liquid-vapor coexistence. As a demonstration, we present results for the application of this theory to the behavior of liquid water in a parallel plate capacitor. In particular, we make predictions for the dielectric response of water in the nonlinear regime, finding excellent agreement with known data.

In-situ high-pressure x-ray diffraction study of zinc ferrite nanoparticles

DOE PAGES

Ferrari, S.; Kumar, R. S.; Grinblat, F.; ...

2016-04-23

We have studied the high-pressure structural behavior of zinc ferrite (ZnFe 2O 4) nanoparticles by powder X-ray diffraction measurements up to 47 GPa. We found that the cubic spinel structure of ZnFe 2O 4 remains up to 33 GPa and a phase transition is induced beyond this pressure. The high-pressure phase is indexed to an orthorhombic CaMn 2O 4-type structure. Upon decompression the low- and high-pressure phases coexist. The compressibility of both structures was also investigated. We have observed that the lattice parameters of the high-pressure phase behave anisotropically upon compression. Further, we predict possible phase transition around 55 GPa.more » For comparison, we also studied the compression behavior of magnetite (Fe 3O 4) nanoparticles by X-ray diffraction up to 23 GPa. Spinel-type ZnFe 2O 4 and Fe 3O 4 nanoparticles have a bulk modulus of 172 (20) GPa and 152 (9) GPa, respectively. Lastly, this indicates that in both cases the nanoparticles do not undergo a Hall-Petch strengthening.« less

In-situ high-pressure x-ray diffraction study of zinc ferrite nanoparticles

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

Ferrari, S.; Kumar, R. S.; Grinblat, F.

We have studied the high-pressure structural behavior of zinc ferrite (ZnFe 2O 4) nanoparticles by powder X-ray diffraction measurements up to 47 GPa. We found that the cubic spinel structure of ZnFe 2O 4 remains up to 33 GPa and a phase transition is induced beyond this pressure. The high-pressure phase is indexed to an orthorhombic CaMn 2O 4-type structure. Upon decompression the low- and high-pressure phases coexist. The compressibility of both structures was also investigated. We have observed that the lattice parameters of the high-pressure phase behave anisotropically upon compression. Further, we predict possible phase transition around 55 GPa.more » For comparison, we also studied the compression behavior of magnetite (Fe 3O 4) nanoparticles by X-ray diffraction up to 23 GPa. Spinel-type ZnFe 2O 4 and Fe 3O 4 nanoparticles have a bulk modulus of 172 (20) GPa and 152 (9) GPa, respectively. Lastly, this indicates that in both cases the nanoparticles do not undergo a Hall-Petch strengthening.« less

New structural phase obtained by exerting high pressure on (Br2)n@AFI composite material

NASA Astrophysics Data System (ADS)

Yao, Zhen; Lv, Jia-Yin; Liu, Bo; Liu, Bing-Bing; Yang, Bai

2018-06-01

In this paper, we present a theoretical study on the high-pressure behaviors of a (Br2)n@AlPO4-5 (AFI) peapod structure. The influence of the encapsulated Br2 molecule on the structural deformation of AFI crystal is analyzed using the volume-pressure function. The bonding process of the linearly arrayed Br2 molecule transferring to the bromine atomic chain is analyzed by the electron density distribution. A new high-pressure phase with P2 point group symmetry is obtained as the pressure increases to 34 GPa. In addition, electron density difference calculations are used to study the systematic charge transformation. Further analysis indicates that the encapsulated Br2 molecules can significantly modify the electronic structure of the AFI crystal. The band gap of the (Br2)n@AFI decreases with pressure and closes at 9 GPa. Moreover, the calculated bulk modulus and electronic properties indicate that the new structural phase is metallic with a high hardness, providing a new strategy for exploring novel nanomaterials.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

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

Han, Lei; Wang, Shanmin; Zhu, Jinlong

Here, we report high-pressure synthesis of chromium monoboride (CrB) at 6 GPa and 1400 K. The elastic and plastic behaviors have been investigated by hydrostatic compression experiment and micro-indentation measurement. CrB is elastically incompressible with a high bulk modulus of 269.0 (5.9) GPa and exhibits a high Vickers hardness of 19.6 (0.7) GPa under the load of 1 kg force. Based on first principles calculations, the observed mechanical properties are attributed to the polar covalent Cr-B bonds interconnected with strong zigzag B-B covalent bonding network. The presence of metallic Cr bilayers is presumably responsible for the weakest paths in shearmore » deformation.« less

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

Han, Lei; College of Construction Engineering, Jilin University, Changchun, Jilin 130061; Wang, Shanmin

We report high-pressure synthesis of chromium monoboride (CrB) at 6 GPa and 1400 K. The elastic and plastic behaviors have been investigated by hydrostatic compression experiment and micro-indentation measurement. CrB is elastically incompressible with a high bulk modulus of 269.0 (5.9) GPa and exhibits a high Vickers hardness of 19.6 (0.7) GPa under the load of 1 kg force. Based on first principles calculations, the observed mechanical properties are attributed to the polar covalent Cr-B bonds interconnected with strong zigzag B-B covalent bonding network. The presence of metallic Cr bilayers is presumably responsible for the weakest paths in shear deformation.

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.

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.

Stability of carbonated basaltic melt at the base of the Earth's upper mantle

NASA Astrophysics Data System (ADS)

Ghosh, S.; Litasov, K.; Ohtani, E.; Suzuki, A.

2006-12-01

Seismological observations of low velocity zones (LVZ) at the top of the 410-km discontinuity reveal possible existence of dense melt at this boundary (e.g. Reveanugh and Sipkin, 1994). Density measurements of anhydrous basaltic melts indicate that it is denser than surrounding mantle near 410-km depth (Ohtani and Maeda, 2001). However, melting temperature of peridotite is much higher than about 1400°C, estimated at 410-km depth. It has been shown recently that hydrous basaltic melt containing up to 2 wt.% H2O is denser than peridotite atop 410-km and therefore can be accumulated at the base of the upper mantle (Sakamaki et al., 2006). CO2 is another major volatile component in the mantle and it could be also important for explanation of LVZ near 410 km. In the present study, we have measured the density of carbonated basaltic melt at high pressures and high temperatures and discussed its possible stability at the base of the upper mantle. The density of the melt was determined using sink/float technique. The starting material was synthetic MORB glass. 5 and 10 wt.% CO2 was added to the glass as CaCO3 and Na2CO3, adjusting to proportions of related oxides. Experiments were carried out at 16-22 GPa and 2200-2300°C using a multianvil apparatus at Tohoku University, Japan. We observed neutral buoyancy of diamond density marker in MORB + 5 wt.% CO2 at 18 GPa and 2300°C, whereas, diamond was completely dissolved in the carbonated MORB melt containing 10 wt.% CO2 in 0.5-1 minute experiments. Based on the buoyancy test, the density of the carbonated basaltic melt, containing 5 wt.% CO2, is 3.56 g/cm3 at 18 GPa and 2300°C using an equation of state of diamond. To calculate the bulk modulus we assume that the pressure derivative of the isothermal bulk modulus is the same as that of the dry MORB melt, dKT/dP=5.0 and zero-pressure partial molar volume of CO2 is 32 cm3/mol (based on low-pressure experiments on carbonated basaltic melts and carbonatites, e.g. Dobson et al., 1996; Liu and Lange, 2003). Accordingly, the isothermal bulk modulus (KT) of the carbonated MORB melt containing 5 wt.% CO2 calculated using the Birch-Murnaghan equation of state is 16.3 ± 1 GPa. This value is close to that of dry MORB (KT=18 GPa) and indicates that addition of 5 wt.% CO2 to basaltic melt has minor influence on its compressibility. Density of MORB + 5 wt.% CO2 is almost same with the density of MORB + 2 wt.% H2O at 15-20 GPa. Comparison of the density of carbonated basaltic melt with PREM density profile at 1600°C indicates that it is buoyant above the 410 km discontinuity in the mantle only if it contains more than about 5 wt.% CO2.

Structural and low temperature transport properties of Fe2B and FeB systems at high pressure

NASA Astrophysics Data System (ADS)

Kumar, P. Anand; Satya, A. T.; Reddy, P. V. Sreenivasa; Sekar, M.; Kanchana, V.; Vaitheeswaran, G.; Mani, Awadhesh; Kalavathi, S.; Shekar, N. V. Chandra

2017-10-01

The evolution of crystal structure and the ground state properties of Fe2B and FeB have been studied by performing high pressure X-ray diffraction up to a pressure of ∼24 GPa and temperature dependent (4.2-300 K range) high-pressure resistivity measurements up to ∼ 2 GPa. While a pressure induced reversible structural phase transition from tetragonal to orthorhombic structure is observed at ∼6.3 GPa in Fe2B, FeB has been found to be stable in its orthorhombic phase up to the pressure of 24 GPa. In the case of Fe2B, both parent and daughter phases coexist beyond the transition pressure. The bulk modulus of FeB and Fe2B (tetragonal) have been found to be 248 GPa and 235 GPa respectively. First principle electronic structure calculations have been performed using the present experimental inputs and the calculated ground state properties agree quite well with the major findings of the experiments. Debye temperature extracted from the analysis of low temperature resistivity data is observed to decrease with pressure indicating softening of phonons in both the systems.

Leaf Pressure Volume Data in Caxiuana and Tapajos National Forest, Para, Brazil (2011)

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

Powell, Thomas; Moorcroft, Paul

Pressure volume curve measurements on leaves of canopy trees from the from the Caxiuana and Tapajos National Forests, Para, Brazil. Tapajos samples were harvested from the km 67 forested area, which is adjacent to the decommissioned throughfall exclusion drought experimental plot. Caxiuana samples were harvested from trees growing in the throughfall exclusion plots. Data were collected in 2011. Dataset includes: date of measurement, site ID, plot ID, tree ID (species, tree tag #), leaf area, fresh weight, relative weight, leaf water potential, and leaf water loss. P-V curve parameters (turgor loss point, osmotic potential, and bulk modulus of elasticity) canmore » be found in Powell et al. (2017) Differences in xylem cavitation resistance and leaf hydraulic traits explain differences in drought tolerance among mature Amazon rainforest trees. Global Change Biology.« less

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

Ferreira, A. S.; Rovani, P. R.; Lima, J. C. de, E-mail: joao.cardoso.lima@ufsc.br

A nanostructured Ti{sub 50}Ni{sub 25}Fe{sub 25} phase (B2) was formed by mechanical alloying and its structural stability was studied as a function of pressure. The changes were followed by X-ray diffraction. The B2 phase was observed up to 7 GPa; for larger pressures, the B2 phase transformed into a trigonal/hexagonal phase (B19) that was observed up to the highest pressure used (18 GPa). Besides B2 and B19, elemental Ni or a SS-(Fe,Ni) and FeNi{sub 3} were observed. With decompression, the B2 phase was recovered. Using in situ angle-dispersive X-ray diffraction patterns, the single line method was applied to obtain the apparent crystallitemore » size and the microstrain for both the B2 and the B19 phases as a function of the applied pressure. Values of the bulk modulus for the B2, B19, elemental Ni or SS-(Fe,Ni) and FeNi{sub 3} phases were obtained by fitting the pressure dependence of the volume to a Birch–Murnaghan equation of state (BMEOS)« less

Strain engineered pyrochlore at high pressure

DOE PAGES

Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye; ...

2017-05-22

Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy 2Ti 2O 7 and Dy 2Zr 2O 7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defectsmore » in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy 2Ti 2O 7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy 2Zr 2O 7. Lastly, these improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.« less

High Pressure Elastic Behavior of Synthetic Mg 3 Y 2 (SiO 4 ) 3 Garnet up to 9 GPa

DOE PAGES

Fan, Dawei; Ma, Maining; Wei, Shuyi; ...

2013-01-01

Tmore » he compression behavior of synthetic magnesium- (Mg-) yttrium (Y) garnet Mg 3 Y 2 (SiO 4 ) 3 has been investigated upto about 8.79 GPa at 300 K using in situ angle-dispersive X-ray diffraction and a diamond anvil cell at the beamline X17C, National Synchrotron Light Source, Brookhaven National Laboratory. No phase transition has been observed within the pressure range investigated. he unit-cell parameters and volume decreased systematically with increasing pressure, and a reliable isothermal bulk modulus ( K 0 ) and its pressure derivative ( K 0 ′ ) were obtained in this study. he values of zero-pressure volume V 0 , K 0 , and K 0 ′ refined with a third-order Birch-Murnaghan equation of state are V 0 = 1727.9 ± 0.2  Å 3 , K 0 = 145 ± 3  GPa, and K 0 ′ = 8.5 ± 0.9 . If K 0 ′ is fixed at 4, K 0 is obtained as 158 ± 2  GPa.« less

High Pressure Elastic Behavior of Synthetic Mg 3 Y 2 (SiO 4 ) 3 Garnet up to 9 GPa

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

Fan, Dawei; Ma, Maining; Wei, Shuyi

Tmore » he compression behavior of synthetic magnesium- (Mg-) yttrium (Y) garnet Mg 3 Y 2 (SiO 4 ) 3 has been investigated upto about 8.79 GPa at 300 K using in situ angle-dispersive X-ray diffraction and a diamond anvil cell at the beamline X17C, National Synchrotron Light Source, Brookhaven National Laboratory. No phase transition has been observed within the pressure range investigated. he unit-cell parameters and volume decreased systematically with increasing pressure, and a reliable isothermal bulk modulus ( K 0 ) and its pressure derivative ( K 0 ′ ) were obtained in this study. he values of zero-pressure volume V 0 , K 0 , and K 0 ′ refined with a third-order Birch-Murnaghan equation of state are V 0 = 1727.9 ± 0.2  Å 3 , K 0 = 145 ± 3  GPa, and K 0 ′ = 8.5 ± 0.9 . If K 0 ′ is fixed at 4, K 0 is obtained as 158 ± 2  GPa.« less

Elastic moduli of rock glasses under pressure to 8 kilobars and geophysical implications.

USGS Publications Warehouse

Meister, R.; Robertson, E.C.; Werke, R.W.; Raspet, R.

1980-01-01

Shear and longitudinal velocities were measured by the ultrasonic phase comparison method as a function of pressure to 8 kbar on synthetic glasses of basalt, andesite, rhyolite, and quartz composition and on natural obsidian. Velocities of most of the glasses decrease anomalously with pressure, but increasingly more-normal behavior occurs with decrease in SiO2 content. The pressure derivatives of rigidity and bulk modulus increase linearly, from -3.39 to -0.26 and from -5.91 to +2.09, respectively, with decrease in SiO2 content from 100 to 49%. The change from negative to positive in the pressure derivatives of both moduli and observed at Poisson's ratio of about 0.25 is consitent with the Smyth model for the anomalous elastic behavior of glass. If the temperature in the upper mantle is about 1500oC, tholeiitic basalt would be molten in accordance with the partial melt explanation for the low-velocity zone; at 1300oC and below, basalt would be in the glassy state, especially if more felsic than tholeiite. -Authors

Estimation of the Young's modulus of the human pars tensa using in-situ pressurization and inverse finite-element analysis.

PubMed

Rohani, S Alireza; Ghomashchi, Soroush; Agrawal, Sumit K; Ladak, Hanif M

2017-03-01

Finite-element models of the tympanic membrane are sensitive to the Young's modulus of the pars tensa. The aim of this work is to estimate the Young's modulus under a different experimental paradigm than currently used on the human tympanic membrane. These additional values could potentially be used by the auditory biomechanics community for building consensus. The Young's modulus of the human pars tensa was estimated through inverse finite-element modelling of an in-situ pressurization experiment. The experiments were performed on three specimens with a custom-built pressurization unit at a quasi-static pressure of 500 Pa. The shape of each tympanic membrane before and after pressurization was recorded using a Fourier transform profilometer. The samples were also imaged using micro-computed tomography to create sample-specific finite-element models. For each sample, the Young's modulus was then estimated by numerically optimizing its value in the finite-element model so simulated pressurized shapes matched experimental data. The estimated Young's modulus values were 2.2 MPa, 2.4 MPa and 2.0 MPa, and are similar to estimates obtained using in-situ single-point indentation testing. The estimates were obtained under the assumptions that the pars tensa is linearly elastic, uniform, isotropic with a thickness of 110 μm, and the estimates are limited to quasi-static loading. Estimates of pars tensa Young's modulus are sensitive to its thickness and inclusion of the manubrial fold. However, they do not appear to be sensitive to optimization initialization, height measurement error, pars flaccida Young's modulus, and tympanic membrane element type (shell versus solid). Copyright © 2017 Elsevier B.V. All rights reserved.

Properties of medium-density fiberboard produced in an oil-heated laboratory press

Treesearch

O. Suchsland; G.E. Woodson

1976-01-01

Medium-density fiberboards from pressurized double-disk refined fibers have a close correlation between layer density and layer dynamic modulus of elasticity. Density distribution over the thickness was readily controlled by manipulating platen temperature and applied pressure. Thus, overall modulus of elasticity could be adjusted. In contrast to modulus of elasticity...

Characterization of Shear Properties for APO/MBI Syntactic Foam

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

Reser, Patrick M.; Lewis, Matthew W.; Clark, Jarod

Triaxial compression testing is a means for mechanical characterization of a material. A unique feature of the triaxial compression test is the application of two different magnitudes of compressive pressures on the material simultaneously. The material behavior under these different compressive pressures can be monitored over time. Several important characteristics of the material, such as stress yield values and the shear failure envelope may then be determined. Also mechanical properties such as Poisson’s ratio, Young’s modulus and bulk modulus can be determined from the triaxial compression test. The triaxial compression test was employed in this investigation to characterize the shearmore » behavior, shear failure envelope, and mechanical properties of a syntactic foam. Los Alamos National Laboratory (LANL) supplied a total of 36 samples of APO-BMI syntactic foam to the University of New Mexico, Department of Civil Engineering for testing between December 2003 and May 2004. Each sample had a diameter of 1.395±0.005 in. (3.543±0.013cm.) and a length of 2.796±0.004 in. (7.102±0.010 cm.). The samples had an average density of 0.295 g/cm3. Additional information about the material tested in this investigation can be found in the “Specimen Description” section contained in Chapter 1. The nomenclatures used in this study is presented in Chapter 1. In addition to designing and implementing triaxial compression tests capable of up to 2,000 psi. confining pressure (minor principal stress) and roughly 13,000 psi. in axial pressure (major principal stress), a pure tension test was designed and conducted on the foam material. The purpose of this pure tension test was to obtain maximum tensile stress values to enhance the characterization of the shear envelope in the stress space. The sampling procedure and specimen preparation for a standard test can be found in the American Society for Testing Materials (ASTM) D 5379/ D 5379 – 93. The above tests mentioned and their procedures are discussed in Chapter 2. Chapter 2 contains the types of tests performed and the apparatus used for testing the material. Chapter 2 also has a brief explanation of the equipment and the procedures used for conducting the tests. In Chapter 3, the material characteristics and mechanical properties obtained from the tests are described; composite plots of deviatoric vs. mean stress and deviatoric stress vs. longitudinal strain are also included. The plots of deviatoric stress vs. mean stress clearly identify the shear envelope for the material. Chapter 4 summarizes the vital information obtained from the tests and the conclusions made. All the necessary plots and the data generated during the testing have been included in the Appendix. The information in the appendix includes plots of: Strain vs. Time, Stress vs. Time, Stress vs. Strain, Mean Stress vs. Volumetric Strain, Lateral Strain vs. Longitudinal Strain, and q vs. p. Bulk modulus, Poisson’s ratio, and Young’s modulus are displayed in the appropriate plots in each appendix.« less

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.

Absolute measurement of the Hugoniot and sound velocity of liquid copper at multimegabar pressures

DOE PAGES

McCoy, Chad August; Knudson, Marcus David; Root, Seth

2017-11-13

Measurement of the Hugoniot and sound velocity provides information on the bulk modulus and Grüneisen parameter of a material at extreme conditions. The capability to launch multilayered (copper/aluminum) flyer plates at velocities in excess of 20 km/s with the Sandia Z accelerator has enabled high-precision sound-velocity measurements at previously inaccessible pressures. For these experiments, the sound velocity of the copper flyer must be accurately known in the multi-Mbar regime. Here we describe the development of copper as an absolutely calibrated sound-velocity standard for high-precision measurements at pressures in excess of 400 GPa. Using multilayered flyer plates, we performed absolute measurementsmore » of the Hugoniot and sound velocity of copper for pressures from 500 to 1200 GPa. These measurements enabled the determination of the Grüneisen parameter for dense liquid copper, clearly showing a density dependence above the melt transition. As a result, combined with earlier data at lower pressures, these results constrain the sound velocity as a function of pressure, enabling the use of copper as a Hugoniot and sound-velocity standard for pressures up to 1200 GPa.« less

Absolute measurement of the Hugoniot and sound velocity of liquid copper at multimegabar pressures

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

McCoy, Chad August; Knudson, Marcus David; Root, Seth

Measurement of the Hugoniot and sound velocity provides information on the bulk modulus and Grüneisen parameter of a material at extreme conditions. The capability to launch multilayered (copper/aluminum) flyer plates at velocities in excess of 20 km/s with the Sandia Z accelerator has enabled high-precision sound-velocity measurements at previously inaccessible pressures. For these experiments, the sound velocity of the copper flyer must be accurately known in the multi-Mbar regime. Here we describe the development of copper as an absolutely calibrated sound-velocity standard for high-precision measurements at pressures in excess of 400 GPa. Using multilayered flyer plates, we performed absolute measurementsmore » of the Hugoniot and sound velocity of copper for pressures from 500 to 1200 GPa. These measurements enabled the determination of the Grüneisen parameter for dense liquid copper, clearly showing a density dependence above the melt transition. As a result, combined with earlier data at lower pressures, these results constrain the sound velocity as a function of pressure, enabling the use of copper as a Hugoniot and sound-velocity standard for pressures up to 1200 GPa.« less

Equation of state of U2Mo up-to Mbar pressure range: Ab-initio study

NASA Astrophysics Data System (ADS)

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

2018-04-01

Experimentally, U2Mo is known to exist in tetragonal structure at ambient conditions. In contrast to experimental reports, the past theoretical studies carried out in this material do not find this phase to be stable structure at zero pressure. In order to examine this discrepancy between experiment and theory, we have performed ab-initio electronic band structure calculations on this material. In our theoretical study, we have attempted to search for lowest enthalpy structure at ambient as well at high pressure up to 200 GPa, employing evolutionary structure search algorithm in conjunction with ab-inito method. Our investigations suggest that a hexagonal structure with space group symmetry P6/mmm is the lowest enthalpy structure not only at ambient pressure but also up to pressure range of ˜200 GPa. To further, substantiate the results of these static lattice calculations the elastic and lattice dynamical stability has also been analysed. The theoretical isotherm derived from these calculations has been utilized to determine the Hugoniot of this material. Various physical properties such as zero pressure equilibrium volume, bulk modulus and its pressure derivative has also been derived from theoretical isotherm.

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.

High-pressure behavior of intermediate scapolite: compressibility, structure deformation and phase transition

NASA Astrophysics Data System (ADS)

Lotti, Paolo; Comboni, Davide; Merlini, Marco; Hanfland, Michael

2018-05-01

Scapolites are common volatile-bearing minerals in metamorphic rocks. In this study, the high-pressure behavior of an intermediate member of the scapolite solid solution series (Me47), chemical formula (Na1.86Ca1.86K0.23Fe0.01)(Al4.36Si7.64)O24[Cl0.48(CO3)0.48(SO4)0.01], has been investigated up to 17.79 GPa, by means of in situ single-crystal synchrotron X-ray diffraction. The isothermal elastic behavior of the studied scapolite has been described by a III-order Birch-Murnaghan equation of state, which provided the following refined parameters: V 0 = 1110.6(7) Å3, {K_{{V_0}}} = 70(2) GPa ({β _{{V_0}}} = 0.0143(4) GPa-1) and {K_{{V}}^' = 4.8(7). The refined bulk modulus is intermediate between those previously reported for Me17 and Me68 scapolite samples, confirming that the bulk compressibility among the solid solution increases with the Na content. A discussion on the P-induced structure deformation mechanisms of tetragonal scapolite at the atomic scale is provided, along with the implications of the reported results for the modeling of scapolite stability. In addition, a single-crystal to single-crystal phase transition, which is displacive in character, has been observed toward a triclinic polymorph at 9.87 GPa. The high-pressure triclinic polymorph was found to be stable up to the highest pressure investigated.

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.

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

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

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

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.

Compressibility determination by electrical resistance measurement: a universal method for both crystalline and amorphous solids

NASA Astrophysics Data System (ADS)

Yan, Xiaozhi; He, Duanwei; Xu, Chao; Ren, Xiangting; Zhou, Xiaoling; Liu, Shenzuo

2012-12-01

A new method is introduced for investigating the compressibility of solids under high pressure by in situ electrical resistance measurement of a manganin wire, which is wrapped around the sample. This method does not rely on the lattice parameters measurement, and the continuous volume change of the sample versus pressure can be obtained. Therefore, it is convenient to look at the compressibility of solids, especially for the X-ray diffraction amorphous materials. The I-II and II-III phase transition of Bi accompanying with volume change of 4.5% and 3.5% has been detected using the method, respectively, while the volume change for the phase transition of Tl occurring at 3.67 GPa is determined as 0.5%. The fit of the third-order Birch-Murnaghan equation of state to our data yields a zero-pressure bulk modulus K 0=28.98±0.03 GPa for NaCl and 6.97±0.02 GPa for amorphous red phosphorus.

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.

Proton behaviour, structure and elasticity of serpentine at high-pressure

NASA Astrophysics Data System (ADS)

Mookherjee, Mainak; Stixrude, Lars

2007-03-01

Serpentine occurs in oceanic crust as the alteration product of ultramafic rocks and is a possible candidate for carrying water to the deep earth. The presence of sub-surface serpentine may be manifested by mud volcanoes, high electrical conductivities, and seismic anomalies. Using density functional theory, we predict a phase transition in serpentine near 22 GPa. The phase transition is caused by a re-orientation of the hydroxyl vector coupled with changes in the di-trigonal rings of SiO4 tetrahedra. The symmetry of the crystal-structure remains unaffected. Evidence of pressure-induced hydrogen bonding is absent in serpentine, as evident from the reduction of O-H bond length upon compression. Results of compression for the low-pressure phase is well represented by a fourth order Birch-Murnaghan finite strain expression with KO= 63 GPa, K'O= 10.2 and KOK''O = -120, where K is the bulk modulus, prime indicates pressure derivatives, and O refers to zero pressure. At low pressures, the elastic constant tensor is highly anisotropic with C11^o ˜2.4xC33^o , and becomes more isotropic with compression. We find an elastic instability near 36 GPa that may be related to experimentally observed amorphization.

Studies on the structural stability of Co2P2O7 under pressure

NASA Astrophysics Data System (ADS)

Wang, W. P.; Pang, H.; Jin, M. L.; Shen, X.; Yao, Y.; Wang, Y. G.; Li, Y. C.; Li, X. D.; Jin, C. Q.; Yu, R. C.

2018-05-01

The crystal structural evolution of Co2P2O7 was studied by using in situ high pressure angle dispersive x-ray diffraction with synchrotron radiation. The results demonstrate that the α phase of Co2P2O7 goes through a partially irreversible structural transformation to β phase under pressure. The pressure is conductive to reduce the longest Cosbnd O bond length of the α phase, and then more uniform Cosbnd O bonds and regular hexagonal arrangement of CoO6 octahedra of the β phase are favored. According to the Birch-Murnaghan equation, the fitted bulk modulus B0 is 158.1(±5.6) GPa for α phase and 276.5(±6.5) GPa for β phase. Furthermore, the first-principles calculations show that these two phases of Co2P2O7 have almost equal total energies, and also have similar band structures and spin-polarized density of states at their ground states. This may be the reason why these two phases of Co2P2O7 can coexist in the pressure released state. It is found that the band gap energies decrease with increasing pressure for both phases.

Pressure-dependent structure of the null-scattering alloy Ti 0.676 Zr 0.324

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

Zeidler, Anita; Guthrie, Malcolm; Salmon, Philip S.

2015-05-13

The room temperature structure of the alloy Ti0.676Zr0.324Ti0.676Zr0.324 was measured by X-ray diffraction under compression at pressures up to ~30GPa. This alloy is used as a construction material in high pressure neutron-scattering research and has a mean coherent neutron scattering length of zero, that is, it is a so-called null-scattering alloy. A broad phase transition was observed from a hexagonal close-packed α-phase to a hexagonal ω-phase, which started at a pressure of ≲12GPa≲12GPa and was completed by ~25GPa. The data for the α-phase were fitted by using a third-order Birch–Murnaghan equation of state, giving an isothermal bulk modulus B0=87(4)GPaB0=87(4)GPa andmore » pressure derivative B'0=6.6(8)B0'=6.6(8). The results will help to ensure that accurate structural information can be gained from in situ high pressure neutron diffraction work on amorphous and liquid materials where the Ti0.676Zr0.324Ti0.676Zr0.324 alloy is used as a gasket material.« less

A new family of carbon materials with exceptional mechanical properties

NASA Astrophysics Data System (ADS)

Ran, Jiajia; Lin, Kunpeng; Yang, Haotian; Li, Jianlin; Wang, Lianjun; Jiang, Wan

2018-03-01

A new family of carbon materials with ultrahigh-strength and nano-onion grains has been successfully produced from nano-diamond particles by spark plasma sintering. It is believed that the spark plasma and applied pressure help overcome the difficulties in densification. Also diamond has a much greater density than that of graphite, leading to the volume expansion when nano-diamond particles transform to graphite onions during heating, facilitating the consolidation. The as-prepared bulk graphite with a density of 1.84 g/cm3 has ultrahigh bending strength, modulus and microhardness, 150 MPa, 31.3 GPa and 2.6 GPa, respectively, due to the unique microstructure of nano-graphite onions.

Hardness, elastic, and electronic properties of chromium monoboride

DOE PAGES

Han, Lei; Wang, Shanmin; Zhu, Jinlong; ...

2015-06-03

Here, we report high-pressure synthesis of chromium monoboride (CrB) at 6 GPa and 1400 K. The elastic and plastic behaviors have been investigated by hydrostatic compression experiment and micro-indentation measurement. CrB is elastically incompressible with a high bulk modulus of 269.0 (5.9) GPa and exhibits a high Vickers hardness of 19.6 (0.7) GPa under the load of 1 kg force. Based on first principles calculations, the observed mechanical properties are attributed to the polar covalent Cr-B bonds interconnected with strong zigzag B-B covalent bonding network. The presence of metallic Cr bilayers is presumably responsible for the weakest paths in shearmore » deformation.« less

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.

Osmosis-Based Pressure Generation: Dynamics and Application

PubMed Central

Li, Suyi; Billeh, Yazan N.; Wang, K. W.; Mayer, Michael

2014-01-01

This paper describes osmotically-driven pressure generation in a membrane-bound compartment while taking into account volume expansion, solute dilution, surface area to volume ratio, membrane hydraulic permeability, and changes in osmotic gradient, bulk modulus, and degree of membrane fouling. The emphasis lies on the dynamics of pressure generation; these dynamics have not previously been described in detail. Experimental results are compared to and supported by numerical simulations, which we make accessible as an open source tool. This approach reveals unintuitive results about the quantitative dependence of the speed of pressure generation on the relevant and interdependent parameters that will be encountered in most osmotically-driven pressure generators. For instance, restricting the volume expansion of a compartment allows it to generate its first 5 kPa of pressure seven times faster than without a restraint. In addition, this dynamics study shows that plants are near-ideal osmotic pressure generators, as they are composed of many small compartments with large surface area to volume ratios and strong cell wall reinforcements. Finally, we demonstrate two applications of an osmosis-based pressure generator: actuation of a soft robot and continuous volume delivery over long periods of time. Both applications do not need an external power source but rather take advantage of the energy released upon watering the pressure generators. PMID:24614529

Elasticity of Orthoenstatite at High Pressure and Temperature: Implications for the Origin of Low VP/VS Zones in the Mantle Wedge

NASA Astrophysics Data System (ADS)

Qian, Wangsheng; Wang, Wenzhong; Zou, Fan; Wu, Zhongqing

2018-01-01

Orthopyroxene (opx) is an important mineral in petrologic models for the upper mantle. Its elastic properties are fundamental for understanding the chemical composition and geodynamics of the upper mantle. Here we calculate the elastic properties of orthoenstatite (MgSiO3), the Mg end-member orthopyroxene under upper mantle pressure and temperature conditions using first principle calculations with local density approximation. Bulk and shear moduli increase nonlinearly with pressure at mantle temperatures, but the shear modulus and VS show very weak pressure dependence in comparison with VP. Compared to other major minerals in the upper mantle, orthoenstatite has the lowest compressional velocities (VP), shear velocities (VS), and VP/VS ratio down to the depth of approximately 300 km. The enrichment of opx in the upper mantle can cause the unusually low VP/VS observed in the mantle wedge.

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.

Elastic, thermodynamic and optical behavior of V2AC (A = Al, Ga) MAX phases

NASA Astrophysics Data System (ADS)

Khatun, M. R.; Ali, M. A.; Parvin, F.; Islam, A. K. M. A.

This article reports the first-principles calculations of yet unexplored Mulliken bond population, Vickers hardness, thermodynamic and optical properties of MAX phases V2AC (A = Al, Ga). We have also revisited the structural and elastic properties of these phases in order to assess the reliability of our calculations. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient have been successfully estimated through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The optical properties such as the dielectric function, refractive index, photoconductivity, absorption coefficients, reflectivity and loss function are also evaluated for the first time. The reflectivity is found to be high which indicates that V2AC (A = Al, Ga) having the same characteristics could be good candidate materials to reduce solar heating up to ∼15 eV.

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

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

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.

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.

Mechanical response of collagen molecule under hydrostatic compression.

PubMed

Saini, Karanvir; Kumar, Navin

2015-04-01

Proteins like collagen are the basic building blocks of various body tissues (soft and hard). Collagen molecules find their presence in the skeletal system of the body where they bear mechanical loads from different directions, either individually or along with hydroxy-apatite crystals. Therefore, it is very important to understand the mechanical behavior of the collagen molecule which is subjected to multi-axial state of loading. The estimation of strains of collagen molecule along different directions resulting from the changes in hydrostatic pressure magnitude, can provide us new insights into its mechanical behavior. In the present work, full atomistic simulations have been used to study global (volumetric) as well as local (along different directions) mechanical properties of the hydrated collagen molecule which is subjected to different hydrostatic pressure magnitudes. To estimate the local mechanical properties, the strains of collagen molecule along its longitudinal and transverse directions have been acquired at different hydrostatic pressure magnitudes. In spite of non-homogeneous distribution of atoms within the collagen molecule, the calculated values of local mechanical properties have been found to carry the same order of magnitude along the longitudinal and transverse directions. It has been demonstrated that the values of global mechanical properties like compressibility, bulk modulus, etc. as well as local mechanical properties like linear compressibility, linear elastic modulus, etc. are functions of magnitudes of applied hydrostatic pressures. The mechanical characteristics of collagen molecule based on the atomistic model have also been compared with that of the continuum model in the present work. The comparison showed up orthotropic material behavior for the collagen molecule. The information on collagen molecule provided in the present study can be very helpful in designing the future bio-materials. Copyright © 2015 Elsevier B.V. All rights reserved.

Elasticity of single-crystal NAL phase at high pressure: A potential source of the seismic anisotropy in the lower mantle

NASA Astrophysics Data System (ADS)

Wu, Ye; Yang, Jing; Wu, Xiang; Song, Maoshuang; Yoshino, Takashi; Zhai, Shuangmeng; Qin, Shan; Huang, Haijun; Lin, Jung-Fu

2016-08-01

The new hexagonal aluminous phase, named the NAL phase, is expected to be stable at depths of <1200 km in subducted slabs and believed to constitute 10~30 wt% of subducted mid-ocean ridge basalt together with the CaFe2O4-type aluminous phase. Here elasticity of the single-crystal NAL phase is investigated using Brillouin light scattering coupled with diamond anvil cells up to 20 GPa at room temperature. Analysis of the results shows that the substitution of iron lowers the shear modulus of the NAL phase by ~5% (~6 GPa) but does not significantly affect the adiabatic bulk modulus. The NAL phase exhibits high-velocity anisotropies with AVP = 14.7% and AVS = 15.12% for the Fe-bearing phase at ambient conditions. The high AVS of the NAL phase mainly results from the high anisotropy of the faster VS1 (13.9~15.8%), while the slower VS2 appears almost isotropic (0.1~2.8%) at ambient and high pressures. The AVP and AVS of the NAL phase decrease with increasing pressure but still have large values with AVP = 11.4% and AVS = 14.12% for the Fe-bearing sample at 20.4 GPa. The extrapolated AVP and AVS of the Fe-free and Fe-bearing NAL phases at 40 GPa are larger than those of bridgmanite at the same pressure. Together with its spin transition of iron and structural transition to the CF phase, the presence of the NAL phase with high-velocity anisotropies may contribute to the observed seismic anisotropy around subducted slabs in the uppermost lower mantle.

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

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.

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.

Effects of water on P-V-T equation of state of pyrope

NASA Astrophysics Data System (ADS)

Fan, Dawei; Lu, Chang; Xu, Jingui; Yan, Bingmin; Yang, Bin; Chen, Jiuhua

2017-06-01

High-pressure single-crystal/powder synchrotron X-ray diffraction was carried out on a hydrous pure magnesium pyrope (Mg3Al2Si3O12) containing 900 ppmw H2O, synthesized at 4.0 GPa and 1300 K. The pressure-volume (P-V) single-crystal data from room pressure to 9.81 GPa at ambient temperature were fitted by a third-order Birch-Murnaghan equation of state (BM-EoS) yielding a unit-cell volume of V0 = 1505.14 ± 0.38 Å3, an isothermal bulk modulus of K0 = 160 ± 3 GPa and its pressure derivative K‧0 = 5.2 ± 0.4. When fixing K'0 = 4.0, the data yielded V0 = 1504.58 ± 0.32 Å3 and K0 = 166 ± 2 GPa. The pressure-volume-temperature (P-V-T) EoS of the synthetic hydrous pyrope was also measured at temperatures up to 900 K and pressures up to 16.75 GPa, using a diamond anvil cell in conjunction with in situ synchrotron angle-dispersive powder X-ray diffraction. The P-V data at room temperature and in a pressure range of 0.0001-14.81 GPa were then analyzed by a third-order BM-EoS and yielded V0 = 1505.35 ± 0.25 Å3, K0 = 161 ± 2 GPa, K‧0 = 5.0 ± 0.3. With K'0 fixed to 4.0, we also obtained V0 = 1505.04 ± 0.29 Å3 and K0 = 167 ± 1 GPa. Consequently, we fitted the P-V-T data with the high-temperature third-order BM-EoS approach and obtained the thermoelastic parameters of V0 = 1505.4 ± 0.3 Å3, K0 = 162 ± 1 GPa, K‧0 = 4.9 ± 0.2, the temperature derivative of the bulk modulus (∂K0/∂T)P = -0.018 ± 0.004 GPa K-1, and the thermal expansion coefficient at ambient conditions α0 = (3.2 ± 0.1) × 10-5 K-1. These properties were consistent with the thermal pressure EoS analysis. These new results on hydrous pyrope were also compared with previous studies of anhydrous pyrope. The main effect of hydration on pyrope is to decrease K0 and increase K'0 by increasing the vacancies or unoccupied volume in the structure. The entire dataset enabled us to examine the thermoelastic properties of important mantle garnets and this data has further applications for modeling the P-T conditions in the upper mantle of the Earth's interior using deep mineral assemblages.

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.

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.

Pressure and temperature induced elastic properties of rare earth chalcogenides

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

Shriya, S.; Sapkale, R., E-mail: sapkale.raju@rediffmail.com; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com

2016-05-06

The pressure and temperature dependent mechanical properties as Young modulus, Thermal expansion coefficient of rare earth REX (RE = La, Pr, Eu; X = O, S, Se, and Te) chalcogenides are studied. The rare earth chalcogenides showed a structural phase transition (B1–B2). Pressure dependence of Young modulus discerns an increase in pressure inferring the hardening or stiffening of the lattice as a consequence of bond compression and bond strengthening. Suppressed Young modulus as functions of temperature infers the weakening of the lattice results in bond weakening in REX. Thermal expansion coefficient demonstrates that REX (RE = La, Pr, Eu; Xmore » = O, S, Se, and Te) chalcogenides is mechanically stiffened, and thermally softened on applied pressure and temperature.« less

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

Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na 3OBr and Na 4OI 2

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

Wang, Yonggang; Wen, Ting; Park, Changyong

2016-01-14

The structure stability under high pressure and thermal expansion behavior of Na 3OBr and Na 4OI 2, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na 3OBr and Na 4OI 2, resp. The cubic Na 3OBr structure and tetragonal Na 4OI 2 with intergrowth K 2NiF 4 structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na 4OI 2 exhibits nearly isotropic compressibility. Neg. thermal expansion wasmore » obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.« less

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

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.

Influence of loading and unloading velocity of confining pressure on strength and permeability characteristics of crystalline sandstone

NASA Astrophysics Data System (ADS)

Zhang, Dong-ming; Yang, Yu-shun; Chu, Ya-pei; Zhang, Xiang; Xue, Yan-guang

2018-06-01

The triaxial compression test of crystalline sandstone under different loading and unloading velocity of confining pressure is carried out by using the self-made "THM coupled with servo-controlled seepage apparatus for containing-gas coal", analyzed the strength, deformation and permeability characteristics of the sample, the results show that: with the increase of confining pressures loading-unloading velocity, Mohr's stress circle center of the specimen shift to the right, and the ultimate intensity, peak strain and residual stress of the specimens increase gradually. With the decrease of unloading velocity of confining pressure, the axial strain, the radial strain and the volumetric strain of the sample decrease first and then increases, but the radial strain decreases more greatly. The loading and unloading of confining pressure has greater influence on axial strain of specimens. The deformation modulus decreases rapidly with the increase of axial strain and the Poisson's ratio decreases gradually at the initial stage of loading. When the confining pressure is loaded, the deformation modulus decrease gradually, and the Poisson's ratio increases gradually. When the confining pressure is unloaded, the deformation modulus increase gradually, and the Poisson's ratio decreases gradually. When the specimen reaches the ultimate intensity, the deformation modulus decreases rapidly, while the Poisson's ratio increases rapidly. The fitting curve of the confining pressure and the deformation modulus and the Poisson's ratio in accordance with the distribution of quadratic polynomial function in the loading-unloading confining pressure. There is a corresponding relationship between the evolution of rock permeability and damage deformation during the process of loading and unloading. In the late stage of yielding, the permeability increases slowly, and the permeability increases sharply after the rock sample is destroyed. Fitting the permeability and confining pressure conform to the variation law of the exponential function.

Compressibility and expansivity of anglesite (PbSO4) using in situ synchrotron X-ray diffraction at high-pressure and high-temperature conditions

NASA Astrophysics Data System (ADS)

Li, Bo; Xu, Jingui; Chen, Wei; Ye, Zhilin; Huang, Shijie; Fan, Dawei; Zhou, Wenge; Xie, Hongsen

2018-04-01

The compressibility and expansivity of anglesite (PbSO4) have been measured at high pressure up to 21.6 GPa and high temperature up to 700 K using in situ angle-dispersive X-ray diffraction and diamond anvil cell. The third-order Birch-Murnaghan equation of state (III-BM-EoS) was used to analyze the pressure-volume (P-V) data of PbSO4. We obtained the bulk modulus K 0 = 59(1) GPa, and its pressure derivative K0' = 5.3(4), respectively. Using Holland-Powell thermal EoS to fit the temperature-volume (T-V) data, the thermal expansion coefficient α 0 = 4.59(2) × 10- 5 K- 1 for PbSO4 was also derived. Simultaneously, the ambient-pressure axial compressibilities (β a0 = 1.79(4) × 10- 3 GPa- 1, β b0 = 1.75(5) × 10- 3 GPa- 1, β c0 = 2.12(4) × 10- 3 GPa- 1) and axial thermal expansivities (α a0 = 1.23(4) × 10- 5 K- 1, α b0 = 1.93(2) × 10- 5 K- 1, and α c0 = 1.43(1) × 10- 5 K- 1) along a-axis, b-axis and c-axis were derived at 300 K, respectively. Furthermore, the potential influencing factors (e.g., the effective size of M2+ cation, polarizability and electronegativity) on the bulk moduli of barite-type (belonging to Pbnm space group) sulfates (anglesite, barite, and celestine) were discussed. We found that the polarizability might be the most important factor. Finally, the anisotropic linear compressibility and thermal expansivity in barite-type sulfates were also discussed, respectively.

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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.

Elasto-optics in double-coated optical fibers induced by axial strain and hydrostatic pressure.

PubMed

Yang, Yu-Ching; Lee, Haw-Long; Chou, Huann-Ming

2002-04-01

Stresses, microbending loss, and refractive-index changes induced simultaneously by axial strain and hydrostatic pressure in double-coated optical fibers are analyzed. The lateral pressure and normal stresses in the optical fiber, primary coating, and secondary coating are derived. Also presented are the microbending loss and refractive-index changes in the glass fiber. The normal stresses are affected by axial strain, hydrostatic pressure, material properties, and thickness of the primary and secondary coatings. It is found that microbending loss decreases with increasing thickness, the Young's modulus, and the Poisson's ratio of the secondary coating but increases with the increasing Young's modulus and Poisson's ratio of the primary coating. Similarly, changes in refractive index in the glass fiber decrease with the increasing Young's modulus and Poisson's ratio of the secondary coating but increase with the increasing Young's modulus and Poisson's ratio of the primary coating. Therefore, to minimize microbending loss induced simultaneously by axial strain and hydrostatic pressure in the glass fiber, the polymeric coatings should be suitably selected. An optimal design procedure is also indicated.

Toward Development of a Field-Deployable Imaging Device for TBI

DTIC Science & Technology

2015-06-01

proportional to the Young modulus with the following relationship: E = 3ρc2, where E is the Young modulus (kilopascals), a measure of the resistance of...Fang M, Jiang WQ, Zhu GF, Zeng HK. Effect of hydroxyethyl starch on intracranial pressure and plasma colloid osmotic pressure in rats with cerebral...creates images of Young’s Modulus, a measure of 81 the resistance to such that larger values describe stiffer tissue. Therefore, maps of Young’s 82

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.

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

Super heavy element Copernicium: Cohesive and electronic properties revisited

NASA Astrophysics Data System (ADS)

Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

2018-01-01

First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

Predicting burst pressure of radiofrequency-induced colorectal anastomosis by bio-impedance measurement.

PubMed

Zhao, Lingxi; Zhou, Yu; Song, Chengli; Wang, Zhigang; Cuschieri, Alfred

2017-03-01

The present study investigates the relationship between bio-impedance and burst pressure of colorectal anastomosis created by radiofrequency (RF)-induced tissue fusion. Colorectal anastomosis were created with ex vivo porcine colorectal segments, during which 5 levels of compression pressure were applied by a custom-made bipolar prototype, with 5 replicate experiments at each compression pressure. Instant anastomotic tensile strength was assessed by burst pressure. Bio-impedance of fused tissue was measured by Impedance Analyzer across frequency that 100 Hz to 3 MHz. Statistical analysis shows only a weak correlation between bio-impedance modulus and burst pressures at frequency of 445 kHz ([Formula: see text]  =  -0.426, P  =  0.099  >  0.05). In contrast, results demonstrated a highly significant negative correlation between reactance modulus and burst pressures ([Formula: see text]  =  -0.812, P  =  0.000  <  0.05). The decrease in mean reactance modulus with increasing burst pressures was highly significant (P  =  0.019  <  0.05). The observed strong negative correlation between reactance modulus and burst pressures at frequency of 445 kHz indicates that reactance is likely to be a good index for tensile strength of RF-induced colorectal anastomosis, and should be considered for inclusion in a feedback loops in devices design.

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.

Sound velocity measurement in liquid water up to 25 GPa and 900 K: Implications for densities of water at lower mantle conditions

NASA Astrophysics Data System (ADS)

Asahara, Yuki; Murakami, Motohiko; Ohishi, Yasuo; Hirao, Naohisa; Hirose, Kei

2010-01-01

We extended the pressure range of sound velocity measurements for liquid water to 25 GPa and 900 K along the melting curve using a laser heated diamond anvil cell with a combined system of Brillouin scattering and synchrotron X-ray diffraction. Experimental pressure and temperature were obtained by solving simultaneous equations: the melting curve of ice and the equation of state for gold. The sound velocities obtained in liquid water at high pressures and melting temperatures were converted to density using Murnaghan's equation of state by fitting a parameter of the pressure derivative of bulk modulus at 1 GPa. The results are in good agreement with the values predicted by a previously reported equation of state for water based on sound velocity measurements. The equation of state for water obtained in this study could be applicable to water released by dehydration reactions of dense hydrous magnesium silicate phases in cold subducting slabs at lower mantle conditions, although the validity of Murnaghan's equation of state for water should be evaluated in a wider pressure and temperature ranges. The present velocity data provides the basis for future improvement of the accurate thermodynamic model for water at high pressures.

Mechanical Anisotropic and Electronic Properties of Amm2-carbon under Pressure*

NASA Astrophysics Data System (ADS)

Xing, Meng-Jiang; Li, Xiao-Zhen; Yu, Shao-Jun; Wang, Fu-Yan

2017-09-01

Structural, electronic properties and mechanical anisotropy of Amm2-carbon are investigated utilizing frist-principles calculations by Cambridge Serial Total Energy Package (CASTEP) code. The work is performed with the generalized gradient approximation in the form of Perdew-Burke-Ernzerhof (PBE), PBEsol, Wu and Cohen (WC) and local density approximation in the form of Ceperley and Alder data as parameterized by Perdew and Zunger (CA-PZ). The mechanical anisotropy calculations show that Amm2-carbon exhibit large anisotropy in elastic moduli, such as Poisson’s ratio, shear modulus and Young’s modulus, and other anisotropy factors, such as the shear anisotropic factor and the universal anisotropic index AU. It is interestingly that the anisotropy in shear modulus and Young’s modulus, universal anisotropic index and the shear anisotropic factor all increases with increasing pressure, but the anisotropy in Poisson’s ratio decreases. The band structure calculations reveal that Amm2-carbon is a direct-band-gap semiconductor at ambient pressure, but with the pressure increasing, it becomes an indirect-band-gap semiconductor.

Pressure and temperature dependence of shear modulus and yield strength for aluminum, copper, and tungsten under shock compression

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

Peng Jianxiang; Jing Fuqian; Li Dahong

2005-07-01

Experimental data for the shear modulus and yield strength of shocked aluminum, copper, and tungsten were systematically analyzed. Comparisons between these data and calculations using the Steinberg-Cochran-Guinan (SCG) constitutive model [D. J. Steinberg, S. G. Cochran, and M. W. Guinan, J. Appl. Phys. 51, 1498 (1980)] indicate that the yield strength has the same dependence on pressure and temperature as the shear modulus for aluminum for shock pressures up to 50 GPa, for copper to 100 GPa, and for tungsten to 200 GPa. Therefore, the assumption of Y{sub p}{sup '}/Y{sub 0}=G{sub p}{sup '}/G{sub 0},Y{sub T}{sup '}/Y{sub 0}=G{sub T}{sup '}/G{sub 0}more » is basically acceptable for these materials, and the SCG model can be used to describe the shear modulus and yield strength of the shocked material at high pressure and temperature.« less

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.

Structural inheritance and difference between Ti 2AlC, Ti 3AlC 2  and Ti 5Al 2C 3 under pressure from first principles

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

Gao, Qing -He; Du, An; Yang, Ze -Jin

The structural inheritance and difference between Ti 2AlC, Ti 3AlC 2 and Ti 5Al 2C 3 under pressure from first principles are studied. The results indicate that the lattice parameter a are almost the same within Ti 2AlC, Ti 3AlC 2 and Ti 5Al 2C 3, and the value of c in Ti 5Al 2C 3 is the sum of Ti 2AlC and Ti 3AlC 2 which is revealed by the covalently bonded chain in the electron density difference: Al–Ti–C–Ti–Al for Ti 2AlC, Al–Ti 2–C–Ti 1–C–Ti 2–Al for Ti 3AlC 2 and Al–Ti 3–C 2–Ti 3–Al–Ti 2–C 1–Ti 1–C 1–Timore » 2–Al for Ti 5Al 2C 3. The calculated axial compressibilities, volumetric shrinkage, elastic constant c 11, c 33/c 11 ratio, bulk modulus, shear modulus, and Young’s modulus of Ti 5Al 2C 3 are within the range of the end members (Ti 2AlC and Ti 3AlC 2) in a wide pressure range of 0–100 GPa. Only Ti 2AlC is isotropic crystal at about 50 GPa within the Ti–Al–C compounds. All of the Ti 3 d density of states curves of the three compounds move from lower energy to higher energy level with pressure increasing. The similarities of respective bond length, bond overlap population (Ti–C, Ti–Al and Ti–Ti), atom Mulliken charges under pressure as well as the electron density difference for the three compounds are discovered. Among the Ti–Al–C ternary compounds, Ti–Ti bond behaves least compressibility, whereas the Ti–Al bond is softer than that of Ti–C bonds, which can also been confirmed by the density of states and electron density difference. Bond overlap populations of Ti–Ti, Ti–C and Ti–Al indicate that the ionicity interaction becomes more and more stronger in the three structures as the pressure increasing. Lastly, Mulliken charges of Ti 1, Ti 2, Ti 3, C and Al are 0.65, 0.42, 0.39, –0.73, –0.04 at 0 GPa, respectively, which are consistent with the Pauling scale.« less

Structural inheritance and difference between Ti 2AlC, Ti 3AlC 2  and Ti 5Al 2C 3 under pressure from first principles

DOE PAGES

Gao, Qing -He; Du, An; Yang, Ze -Jin

2017-02-08

The structural inheritance and difference between Ti 2AlC, Ti 3AlC 2 and Ti 5Al 2C 3 under pressure from first principles are studied. The results indicate that the lattice parameter a are almost the same within Ti 2AlC, Ti 3AlC 2 and Ti 5Al 2C 3, and the value of c in Ti 5Al 2C 3 is the sum of Ti 2AlC and Ti 3AlC 2 which is revealed by the covalently bonded chain in the electron density difference: Al–Ti–C–Ti–Al for Ti 2AlC, Al–Ti 2–C–Ti 1–C–Ti 2–Al for Ti 3AlC 2 and Al–Ti 3–C 2–Ti 3–Al–Ti 2–C 1–Ti 1–C 1–Timore » 2–Al for Ti 5Al 2C 3. The calculated axial compressibilities, volumetric shrinkage, elastic constant c 11, c 33/c 11 ratio, bulk modulus, shear modulus, and Young’s modulus of Ti 5Al 2C 3 are within the range of the end members (Ti 2AlC and Ti 3AlC 2) in a wide pressure range of 0–100 GPa. Only Ti 2AlC is isotropic crystal at about 50 GPa within the Ti–Al–C compounds. All of the Ti 3 d density of states curves of the three compounds move from lower energy to higher energy level with pressure increasing. The similarities of respective bond length, bond overlap population (Ti–C, Ti–Al and Ti–Ti), atom Mulliken charges under pressure as well as the electron density difference for the three compounds are discovered. Among the Ti–Al–C ternary compounds, Ti–Ti bond behaves least compressibility, whereas the Ti–Al bond is softer than that of Ti–C bonds, which can also been confirmed by the density of states and electron density difference. Bond overlap populations of Ti–Ti, Ti–C and Ti–Al indicate that the ionicity interaction becomes more and more stronger in the three structures as the pressure increasing. Lastly, Mulliken charges of Ti 1, Ti 2, Ti 3, C and Al are 0.65, 0.42, 0.39, –0.73, –0.04 at 0 GPa, respectively, which are consistent with the Pauling scale.« less

Density of jadeite melts under high pressure and high temperature conditions

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

SAKAMAKI, Tatsuya

2017-01-01

The density of the jadeite (NaAlSi2O6) melt has been measured up to 6.5 GPa and 2273 K using the X–ray absorption technique at beamline 13–BM–D of the Advanced Photon Source. A fit of the pressure–density–temperature data to the high temperature Birch–Murnaghan equation of state yielded the following thermoelastic parameters: density, ρ0 = 2.36 g/cm3, isothermal bulk modulus, KT0 = 21.5 ± 0.8 GPa, its pressure derivative, K0' = 8.9 ± 1.2, and the temperature derivative (∂KT/∂T)P = -0.0021 ± 0.0011 GPa/K at a reference temperature T0 = 1473 K. The densification of jadeite melt at low pressures is primarily dominatedmore » by topological changes in the structure, including a decrease in T–O–T angle and breaking and reforming of the T–O bond (T = Si4+, Al3+). Compressibilities of jadeite, albite, diopside, phonolite and peridotite melts display a systematic trend: the K0–K0' plot of these silicate melts exhibits an inverse linear relation.« less

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

NASA Astrophysics Data System (ADS)

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

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

Density of Fe-3.5 wt% C liquid at high pressure and temperature and the effect of carbon on the density of the molten iron

NASA Astrophysics Data System (ADS)

Shimoyama, Yuta; Terasaki, Hidenori; Ohtani, Eiji; Urakawa, Satoru; Takubo, Yusaku; Nishida, Keisuke; Suzuki, Akio; Katayama, Yoshinori

2013-11-01

Carbon is a plausible light element candidate in the Earth’s outer core. We measured the density of liquid Fe-3.5 wt% C up to 6.8 GPa and 2200 K using an X-ray absorption method. The compression curve of liquid Fe-C was fitted using the third-order Birch-Murnaghan equation of state. The bulk modulus and its pressure derivative are K0,1500K = 55.3 ± 2.5 GPa and (dK0/dP)T = 5.2 ± 1.5, and the thermal expansion coefficient is α = 0.86 ± 0.04 × 10-4 K-1. The Fe-C density abruptly increases at pressures between 4.3 and 5.5 GPa in the range of present temperatures. Compared with the results of previous density measurements of liquid Fe-C, the effect of carbon on the density of liquid Fe shows a nonideal mixing behavior. The abrupt density increase and nonideal mixing behavior are important factors in determining the light element content in the Earth’s core.

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.

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.

Thermal equation of state of hcp-iron: Constraint on the density deficit of Earth's solid inner core: THERMAL EQUATION OF STATE OF HCP-IRON

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

Fei, Yingwei; Murphy, Caitlin; Shibazaki, Yuki

We conducted high-pressure experiments on hexagonal close packed iron (hcp-Fe) in MgO, NaCl, and Ne pressure-transmitting media and found general agreement among the experimental data at 300 K that yield the best fitted values of the bulk modulus K 0 = 172.7(±1.4) GPa and its pressure derivative K 0'= 4.79(±0.05) for hcp-Fe, using the third-order Birch-Murnaghan equation of state. Using the derived thermal pressures for hcp-Fe up to 100 GPa and 1800 K and previous shockwave Hugoniot data, we developed a thermal equation of state of hcp-Fe. The thermal equation of state of hcp-Fe is further used to calculate themore » densities of iron along adiabatic geotherms to define the density deficit of the inner core, which serves as the basis for developing quantitative composition models of the Earth's inner core. We determine the density deficit at the inner core boundary to be 3.6%, assuming an inner core boundary temperature of 6000 K.« less

Elastic wave speeds and moduli in polycrystalline ice Ih, si methane hydrate, and sll methane-ethane hydrate

USGS Publications Warehouse

Helgerud, M.B.; Waite, W.F.; Kirby, S.H.; Nur, A.

2009-01-01

We used ultrasonic pulse transmission to measure compressional, P, and shear, S, wave speeds in laboratory-formed polycrystalline ice Ih, si methane hydrate, and sll methane-ethane hydrate. From the wave speed's linear dependence on temperature and pressure and from the sample's calculated density, we derived expressions for bulk, shear, and compressional wave moduli and Poisson's ratio from -20 to 15??C and 22.4 to 32.8 MPa for ice Ih, -20 to 15??C and 30.5 to 97.7 MPa for si methane hydrate, and -20 to 10??C and 30.5 to 91.6 MPa for sll methane-ethane hydrate. All three materials had comparable P and S wave speeds and decreasing shear wave speeds with increasing applied pressure. Each material also showed evidence of rapid intergranular bonding, with a corresponding increase in wave speed, in response to pauses in sample deformation. There were also key differences. Resistance to uniaxial compaction, indicated by the pressure required to compact initially porous samples, was significantly lower for ice Ih than for either hydrate. The ice Ih shear modulus decreased with increasing pressure, in contrast to the increase measured in both hydrates ?? 2009.

QMD and classical MD simulation of alpha boron and boron-carbide behavior under pressure

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Korotaev, Pavel; Kuksin, Alexey; Pokatashkin, Pavel

2015-06-01

Boron and some boron-rich compounds are super-hard and light-weighted material with a wide range of different applications. Nevertheless, the question of its behavior under pressure is still open. In the present work we study the equation of state (EOS), stability and deformation of α-B and B4C under high pressure within quantum and classical molecular dynamics (QMD and MD). Based on QMD results the finite temperature EOSs are revealed. CBC chain bending, amorphization and recrystallization of B4C are investigated under hydrostatic, uniform and uniaxial compression. The influence of nonhydrostatic loading is discussed. Angular dependent interatomic potentials are derived by force-matching method. The properties of α-B and B4C, obtained by classical potential, are verified. Structure, bulk modulus, pressure-volume relation, Gruneisen and thermal expansion coefficients are in good agreement with both ab initio and experimental data. These potentials are used to study shock wave propagation in a single crystal of α-B and B4C. Two mechanisms of shear deformation are observed: stacking fault formation and local amorphization. The crystallographic orientations of defects are in a good agreement with experiments.

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.

Inelastic compaction, dilation and hysteresis of sandstones under hydrostatic conditions

NASA Astrophysics Data System (ADS)

Shalev, Eyal; Lyakhovsky, Vladimir; Ougier-Simonin, Audrey; Hamiel, Yariv; Zhu, Wenlu

2014-05-01

Sandstones display non-linear and inelastic behaviour such as hysteresis when subjected to cyclic loading. We present three hydrostatic compaction experiments with multiple loading-unloading cycles on Berea and Darley Dale sandstones and explain their hysteretic behaviour using non-linear inelastic compaction and dilation. Each experiment included eight to nine loading-unloading cycles with increasing maximum pressure in each subsequent cycle. Different pressure-volumetric strain relations during loading and unloading were observed. During the first cycles, under relatively low pressures, not all of the volumetric strain is recovered at the end of each cycle whereas at the last cycles, under relatively high pressures, the strain is recovered and the pressure-volumetric strain hysteresis loops are closed. The observed pressure-volumetric strain relations are non-linear and the effective bulk modulus of the sandstones changes between cycles. Observations are modelled with two inelastic deformation processes: irreversible compaction caused by changes in grain packing and recoverable compaction associated with grain contact adhesion, frictional sliding on grains or frictional sliding on cracks. The irreversible compaction is suggested to reflect rearrangement of grains into a more compact mode as the maximum pressure increases. Our model describes the `inelastic compaction envelope' in which sandstone sample will follow during hydrostatic loading. Irreversible compaction occurs when pressure is greater than a threshold value defined by the `inelastic compaction envelope'.

Experimental Compressibility of Molten Hedenbergite at High Pressure

NASA Astrophysics Data System (ADS)

Agee, C. B.; Barnett, R. G.; Guo, X.; Lange, R. A.; Waller, C.; Asimow, P. D.

2010-12-01

Experiments using the sink/float method have bracketed the density of molten hedenbergite (CaFeSi2O6) at high pressures and temperatures. The experiments are the first of their kind to determine the compressibility of molten hedenbergite at high pressure and are part of a collaborative effort to establish a new database for an array of silicate melt compositions, which will contribute to the development of an empirically based predictive model that will allow calculation of silicate liquid density and compressibility over a wide range of P-T-X conditions where melting could occur in the Earth. Each melt composition will be measured using: (i) double-bob Archimedean method for melt density and thermal expansion at ambient pressure, (ii) sound speed measurements on liquids to constrain melt compressibility at ambient pressure, (iii) sink/float technique to measure melt density to 15 GPa, and (iv) shock wave measurements of P-V-E equation of state and temperature between 10 and 150 GPa. Companion abstracts on molten fayalite (Waller et al., 2010) and liquid mixes of hedenbergite-diopside and anorthite-hedenbergite-diopside (Guo and Lange, 2010) are also presented at this meeting. In the present study, the hedenbergite starting material was synthesized at the Experimental Petrology Lab, University of Michigan, where melt density, thermal expansion, and sound speed measurements were also carried out. The starting material has also been loaded into targets at the Caltech Shockwave Lab, and experiments there are currently underway. We report here preliminary results from static compression measurement performed at the Department of Petrology, Vrije Universiteit, Amsterdam, and the High Pressure Lab, Institute of Meteoritics, University of New Mexico. Experiments were carried out in Quick Press piston-cylinder devices and a Walker-style multi-anvil device. Sink/float marker spheres implemented were gem quality synthetic forsterite (Fo100), San Carlos olivine (Fo90), and natural pyropic garnet(Pyr74 Alm13.5 Gro12.5). We bracketed the density of molten hedenbergite with Fo100 to be 3.09 g cm-3 at 1.1 GPa and 1450°C, and with Fo90 to be 3.27 g cm-3 at 3.0 GPa and 1450-1550°C. These sink-float values represent an increase in isothermal density from reference ambient pressure of 6% and 12% respectively, or linear compressions of 0.16 and 0.12 g cm-3 GPa-1. The density-with-pressure increases in our static compression experiments are in good agreement with the Michigan ambient pressure sound speed measurements that yield an isentropic bulk modulus of KS=18.77 GPa. Currently we are performing higher pressure sink/float experiments in the range 7-8 GPa with pyrope garnet marker spheres to better constrain values for the isothermal bulk modulus (KT) and its pressure derivative K'. As a by-product of our sink/float experiments we are also determining the melting curve of hedenbergite well beyond the published pressure extent of approximately 1.5 GPa (Lindsley, 1967). Our early data show the hedenbergite liquidus to be 1450°C at 3 GPa and approximately 1750°C at 7 GPa.

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

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

Hsieh, AG; Bhadra, S; Hertzberg, BJ

We demonstrate that a simple acoustic time-of-flight experiment can measure the state of charge and state of health of almost any closed battery. An acoustic conservation law model describing the state of charge of a standard battery is proposed, and experimental acoustic results verify the simulated trends; furthermore, a framework relating changes in sound speed, via density and modulus changes, to state of charge and state of health within a battery is discussed. Regardless of the chemistry, the distribution of density within a battery must change as a function of state of charge and, along with density, the bulk modulimore » of the anode and cathode changes as well. The shifts in density and modulus also change the acoustic attenuation in a battery. Experimental results indicating both state-of-charge determination and irreversible physical changes are presented for two of the most ubiquitous batteries in the world, the lithium-ion 18650 and the alkaline LR6 (AA). Overall, a one-or two-point acoustic measurement can be related to the interaction of a pressure wave at multiple discrete interfaces within a battery, which in turn provides insights into state of charge, state of health, and mechanical evolution/degradation.« less

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.

Carbon fiber polymer-matrix structural composites tailored for multifunctionality by filler incorporation

NASA Astrophysics Data System (ADS)

Han, Seungjin

This dissertation provides multifunctional carbon fiber polymer-matrix structural composites for vibration damping, thermal conduction and thermoelectricity. Specifically, (i) it has strengthened and stiffened carbon fiber polymer-matrix structural composites by the incorporation of halloysite nanotubes, carbon nanotubes and silicon carbide whiskers, (ii) it has improved mechanical energy dissipation using carbon fiber polymer-matrix structural composites with filler incorporation, (iii) it has increased the through-thickness thermal conductivity of carbon fiber polymer-matrix composite by curing pressure increase and filler incorporation, and (iv) it has enhanced the thermoelectric behavior of carbon fiber polymer-matrix structural composites. Low-cost natural halloysite nanotubes (0.1 microm diameter) were effective for strengthening and stiffening continuous fiber polymer-matrix composites, as shown for crossply carbon fiber (5 microm diameter, ˜59 vol.%) epoxy-matrix composites under flexure, giving 17% increase in strength, 11% increase in modulus and 21% decrease in ductility. They were less effective than expensive multiwalled carbon nanotubes (0.02 microm diameter), which gave 25% increase in strength, 11% increase in modulus and 14% decrease in ductility. However, they were more effective than expensive silicon carbide whiskers (1 microm diameter), which gave 15% increase in strength, 9% increase in modulus and 20% decrease in ductility. Each filler, at ˜2 vol.%, was incorporated in the composite at every interlaminar interface by fiber prepreg surface modification. The flexural strength increase due to halloysite nanotubes incorporation related to the interlaminar shear strength increase. The measured values of the composite modulus agreed roughly with the calculated values based on the Rule of Mixtures. Continuous carbon fiber composites with enhanced vibration damping under flexure are provided by incorporation of fillers between the laminae. Exfoliated graphite (EG) as a sole filler is more effective than carbon nanotube (SWCNT/MWCNT), halloysite nanotube (HNT) or nanoclay as sole fillers in enhancing the loss tangent, if the curing pressure is 2.0 (not 0.5) MPa. The MWCNT, SiC whisker and halloysite nanotube as sole fillers are effective for increasing the storage modulus. The combined use of a storage-modulus-enhancing filler (CNT, SiC whisker or HNT) and a loss-tangent-enhancing filler (EG or nanoclay) gives the best performance. With EG, HNT and 2.0-MPa curing, the loss modulus is increased by 110%, while the flexural strength is decreased by 14% and the flexural modulus is not affected. With nanoclay, HNT and 0.5-MPa curing, the loss modulus is increased by 96%, while the flexural strength and modulus are essentially not affected. The low through-thickness thermal conductivity limits heat dissipation from continuous carbon fiber polymer-matrix composites. This conductivity is increased by up to 60% by raising the curing pressure from 0.1 to 2.0 MPa and up to 33% by incorporation of a filler (61.5 vol.%) at the interlaminar interface. The thermal resistivity is dominated by the lamina resistivity (which is contributed substantially by the intralaminar fiber--fiber interfacial resistivity), with the interlaminar interface thermal resistivity being unexpectedly negligible. The lamina resistivity and intralaminar fiber-fiber interfacial resistivity are decreased by up to 56% by raising the curing pressure and up to 36% by filler incorporation. Thermoelectric structural materials are potentially attractive for large-scale energy harvesting. Through filler incorporation and unprecedented decoupling of the bulk (laminae) and interfacial (interlaminar interfaces) contributions to the Seebeck voltage (through-thickness Seebeck voltage of a crossply continuous carbon fiber/epoxy composite laminate), this work provides thermoelectric power magnitudes at ˜70°C up to 110, 1670 and 11000 microV/K for the laminate, a lamina and an interlaminar interface respectively. The interface provides an apparent thermoelectric effect due to carrier backflow. The interfacial voltage is opposite in sign from the laminate and lamina voltages and is slightly lower in magnitude than the lamina voltage. The through-thickness thermoelectric behavior of continuous carbon fiber epoxy-matrix structural composites has been greatly improved by the use of tellurium particles (13 vol.% of composite), bismuth telluride particles (2 vol.%) and carbon black (2 vol.%) at the interlaminar interface. The thermoelectric power is increased from 8 to 163 microV/K, while the electrical resistivity is decreased from 0.17 to 0.02 O.cm, the thermal conductivity is decreased from 1.31 to 0.51 W/m.K, and the dimensionless thermoelectric figure of merit ZT at 70°C is increased from 9 x 10-6 to 9 x 10-2. Decrease in the curing pressure from 4.0 to 0.5 MPa decreases ZT slightly, mainly due to the increase in electrical resistivity.

ERK activation is required for hydrostatic pressure-induced tensile changes in engineered articular cartilage.

PubMed

DuRaine, G D; Athanasiou, K A

2015-04-01

The objective of this study was to identify ERK 1/2 involvement in the changes in compressive and tensile mechanical properties associated with hydrostatic pressure treatment of self-assembled cartilage constructs. In study 1, ERK 1/2 phosphorylation was detected by immunoblot, following application of hydrostatic pressure (1 h of static 10 MPa) applied at days 10-14 of self-assembly culture. In study 2, ERK 1/2 activation was blocked during hydrostatic pressure application on days 10-14. With pharmacological inhibition of the ERK pathway by the MEK1/ERK inhibitor U0126 during hydrostatic pressure application on days 10-14, the increase in Young's modulus induced by hydrostatic pressure was blocked. Furthermore, this reduction in Young's modulus with U0126 treatment during hydrostatic pressure application corresponded to a decrease in total collagen expression. However, U0126 did not inhibit the increase in aggregate modulus or GAG induced by hydrostatic pressure. These findings demonstrate a link between hydrostatic pressure application, ERK signalling and changes in the biomechanical properties of a tissue-engineered construct. Copyright © 2012 John Wiley & Sons, Ltd.

ERK activation is required for hydrostatic pressure induced-tensile changes in engineered articular cartilage

PubMed Central

DuRaine, G D; Athanasiou, K A

2015-01-01

The objective of this study was to identify the ERK 1/2 involvement in the changes in compressive and tensile mechanical properties associated with hydrostatic pressure treatment of self-assembled cartilage constructs. In study 1, ERK 1/2 phosphorylation was detected by immunoblot following application of hydrostatic pressure (1 hour of static 10MPa) applied at day 10-14 of self-assembly culture. In study 2, ERK 1/2 activation was blocked during hydrostatic pressure application on days 10-14. With pharmacological inhibition of the ERK pathway by the MEK1/ERK inhibitor U0126 during hydrostatic pressure application on days 10-14, the increase in Young’s modulus induced by hydrostatic pressure was blocked. Furthermore, this reduction in Young’s modulus with U0126 treatment during hydrostatic pressure application corresponded with a decrease in total collagen expression. However, U0126 did not inhibit the increase in aggregate modulus or GAG induced by hydrostatic pressure. These findings demonstrate a link between hydrostatic pressure application, ERK signaling, and changes in biomechanical properties of a tissue engineered construct. PMID:23255524

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.

In vitro and in silico investigations of disc nucleus replacement

PubMed Central

Reitmaier, Sandra; Shirazi-Adl, Aboulfazl; Bashkuev, Maxim; Wilke, Hans-Joachim; Gloria, Antonio; Schmidt, Hendrik

2012-01-01

Currently, numerous hydrogels are under examination as potential nucleus replacements. The clinical success, however, depends on how well the mechanical function of the host structure is restored. This study aimed to evaluate the extent to and mechanisms by which surgery for nucleus replacements influence the mechanical behaviour of the disc. The effects of an annulus defect with and without nucleus replacement on disc height and nucleus pressure were measured using 24 ovine motion segments. The following cases were considered: intact; annulus incision repaired by suture and glue; annulus incision with removal and re-implantation of nucleus tissue repaired by suture and glue or plug. To identify the likely mechanisms observed in vitro, a finite-element model of a human disc (L4–L5) was employed. Both studies were subjected to physiological cycles of compression and recovery. A repaired annulus defect did not influence the disc behaviour in vitro, whereas additional nucleus removal and replacement substantially decreased disc stiffness and nucleus pressure. Model predictions demonstrated the substantial effects of reductions in replaced nucleus water content, bulk modulus and osmotic potential on disc height loss and pressure, similar to measurements. In these events, the compression load transfer in the disc markedly altered by substantially increasing the load on the annulus when compared with the nucleus. The success of hydrogels for nucleus replacements is not only dependent on the implant material itself but also on the restoration of the environment perturbed during surgery. The substantial effects on the disc response of disruptions owing to nucleus replacements can be simulated by reduced nucleus water content, elastic modulus and osmotic potential. PMID:22337630

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.

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.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

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

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Tungsten tetraboride, an inexpensive superhard material

PubMed Central

Mohammadi, Reza; Lech, Andrew T.; Xie, Miao; Weaver, Beth E.; Yeung, Michael T.; Tolbert, Sarah H.; Kaner, Richard B.

2011-01-01

Tungsten tetraboride (WB4) is an interesting candidate as a less expensive member of the growing group of superhard transition metal borides. WB4 was successfully synthesized by arc melting from the elements. Characterization using powder X-ray diffraction (XRD) and energy-dispersive X-ray spectroscopy (EDX) indicates that the as-synthesized material is phase pure. The zero-pressure bulk modulus, as measured by high-pressure X-ray diffraction for WB4, is 339 GPa. Mechanical testing using microindentation gives a Vickers hardness of 43.3 ± 2.9 GPa under an applied load of 0.49 N. Various ratios of rhenium were added to WB4 in an attempt to increase hardness. With the addition of 1 at.% Re, the Vickers hardness increased to approximately 50 GPa at 0.49 N. Powders of tungsten tetraboride with and without 1 at.% Re addition are thermally stable up to approximately 400 °C in air as measured by thermal gravimetric analysis. PMID:21690363

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

Semiempirical models for description of shear modulus in wide ranges of temperatures and pressures of shock compression

NASA Astrophysics Data System (ADS)

El'Kin, V. M.; Mikhailov, V. N.; Mikhailova, T. Yu.

2011-12-01

In this paper, we discuss the potentials of the Steinberg-Cochran-Guinan (SCG) and Burakovsky-Preston (BP) models for the description of the shear-modulus behavior at temperatures and pressures that arise behind the shock-wave front. A modernized variant of the SCG model is suggested, which reduces to the introduction of a free parameter and the representation of the model in the volume-temperature coordinates (( V, T) model). A systematic comparison is performed of all three models of shear modulus with experimental data and data of ab initio calculations for metals such as Al, Be, Cu, K, Na, Mg, Mo, W, and Ta in a wide range of pressures. In addition, for Al, Cu, Mo, W, and Ta there is performed a comparison with the known temperature dependences of the shear modulus and with the results of measurements of the velocities of longitudinal sound behind the shock-wave front. It is shown that in the original form the SCG and BP models give overestimated values of the shear modulus as compared to the data of ab initio calculations and shock-wave experiments. The ( V, T) model, due to the use of a free parameter, makes it possible to optimally describe the totality of experimental and calculated data. The same result is achieved in the case of the BP model after a redefining of its initial parameters. The adequate description of the shear modulus in the range of high intermediate pressures characteristic of the solid-phase states behind the shock-wave front is accompanied in both cases by the violation of the correct asymptotic behavior of the shear modulus at ultrahigh compressions which is originally laid into the SCG and BP models.

Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

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

Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A., E-mail: amunoz@ull.es

The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet ismore » mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.« less

Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na{sub 3}OBr and Na{sub 4}OI{sub 2}

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

Wang, Yonggang, E-mail: yyggwang@gmail.com, E-mail: yangwg@hpstar.ac.cn, E-mail: yusheng.zhao@unlv.edu; Institute of Nanostructured Functional Materials, Huanghe Science and Technology College, Zhengzhou, Henan 450006; High Pressure Synergetic Consortium

2016-01-14

The structure stability under high pressure and thermal expansion behavior of Na{sub 3}OBr and Na{sub 4}OI{sub 2}, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temperature. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na{sub 3}OBr and Na{sub 4}OI{sub 2}, respectively. The cubic Na{sub 3}OBr structure and tetragonal Na{sub 4}OI{sub 2} with intergrowth K{sub 2}NiF{sub 4} structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na{sub 4}OI{sub 2} exhibits nearly isotropic compressibility. Negative thermal expansion was observed at lowmore » temperature range (20–80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined and confirmed by first-principles calculations among various possible polymorphisms qualitatively. The results provide in-depth understanding of the negative thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.« less

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.

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.

Experimental analysis of compaction of concrete and mortar

NASA Astrophysics Data System (ADS)

Burlion, Nicolas; Pijaudier-Cabot, Gilles; Dahan, Noël

2001-12-01

Compaction of concrete is physically a collapse of the material porous microstructure. It produces plastic strains in the material and, at the same time, an increase of its bulk modulus. This paper presents two experimental techniques aimed at obtaining the hydrostatic response of concrete and mortar. The first one is a uniaxial confined compression test which is quite simple to implement and allows to reach hydrostatic pressures of about 600 MPa. The specimen size is large enough so that concrete with aggregate sizes up to 16 mm can be tested. The second one is a true hydrostatic test performed on smaller (mortar) specimens. Test results show that the hydrostatic response of the material is elasto-plastic with a stiffening effect on both the tangent and unloading bulk moduli. The magnitude of the irreversible volumetric strains depends on the initial porosity of the material. This porosity can be related in a first approximation to the water/cement ratio. A comparison of the hydrostatic responses obtained from the two testing techniques on the same material show that the hydrostatic response of cementitious materials cannot be uncoupled from the deviatoric response, as opposed to the standard assumption in constitutive relations for metal alloys. This feature should be taken into account in the development of constitutive relations for concrete subjected to high confinement pressures which are needed in the modelling of impact problems.

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.

Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Bull, Craig L.

2016-12-01

The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

Molecular dynamics studies of CaAl 2Si 2O 8 liquid. Part II: Equation of state and a thermodynamic model

NASA Astrophysics Data System (ADS)

Ghiorso, Mark S.; Nevins, Dean; Cutler, Ian; Spera, Frank J.

2009-11-01

A thermodynamic model and equation of state (EOS) is developed from the molecular dynamics simulation experiments of Spera et al. (2009) for CaAl 2Si 2O 8 liquid over the temperature range 3500-6000 K and pressure interval 0-125 GPa. The model is constructed utilizing the isothermal Universal EOS of Vinet et al. (1986) combined with an expression for the temperature-dependence of the internal energy derived from density functional theory ( Rosenfeld and Tarazona, 1998). It is demonstrated that this model is more successful at reproducing the data than the temperature-dependent Universal EOS ( Vinet et al., 1987) or the volume-explicit EOS of Ghiorso (2004a). Distinct parameterizations are required to model low (<20 GPa) and high (>20 GPa) pressure regimes. This result is ascribed to the affect of liquid structure on macroscopic thermodynamic properties, specifically the interdependence of average cation-oxygen coordination number on the bulk modulus. The thermodynamic transition between the high- and low-pressure parameterizations is modeled as second order, although the nature of the transition is open to question and may well be first order or lambda-like in character. Analysis of the thermodynamic model reveals a predicted region of liquid-liquid un-mixing at low-temperatures (<1624 K) and pressures (<1.257 GPa). These pressure-temperature conditions are above the glass transition temperature but within the metastable liquid region. They represent the highest temperatures yet suggested for liquid-liquid un-mixing in a silicate bulk composition. A shock wave Hugoniot curve is calculated for comparison with the experimental data of Rigden et al. (1989) and of Asimow and Ahrens (2008). The comparison suggests that the model developed in this paper underestimates the density of the liquid by roughly 10% at pressures greater than ˜20 GPa.

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

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.

Equation of state of Mo from shock compression experiments on preheated samples

NASA Astrophysics Data System (ADS)

Fat'yanov, O. V.; Asimow, P. D.

2017-03-01

We present a reanalysis of reported Hugoniot data for Mo, including both experiments shocked from ambient temperature (T) and those preheated to 1673 K, using the most general methods of least-squares fitting to constrain the Grüneisen model. This updated Mie-Grüneisen equation of state (EOS) is used to construct a family of maximum likelihood Hugoniots of Mo from initial temperatures of 298 to 2350 K and a parameterization valid over this range. We adopted a single linear function at each initial temperature over the entire range of particle velocities considered. Total uncertainties of all the EOS parameters and correlation coefficients for these uncertainties are given. The improved predictive capabilities of our EOS for Mo are confirmed by (1) better agreement between calculated bulk sound speeds and published measurements along the principal Hugoniot, (2) good agreement between our Grüneisen data and three reported high-pressure γ ( V ) functions obtained from shock-compression of porous samples, and (3) very good agreement between our 1 bar Grüneisen values and γ ( T ) at ambient pressure recalculated from reported experimental data on the adiabatic bulk modulus K s ( T ) . Our analysis shows that an EOS constructed from shock compression data allows a much more accurate prediction of γ ( T ) values at 1 bar than those based on static compression measurements or first-principles calculations. Published calibrations of the Mie-Grüneisen EOS for Mo using static compression measurements only do not reproduce even low-pressure asymptotic values of γ ( T ) at 1 bar, where the most accurate experimental data are available.

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.

Integrating soft sensor systems using conductive thread

NASA Astrophysics Data System (ADS)

Teng, Lijun; Jeronimo, Karina; Wei, Tianqi; Nemitz, Markus P.; Lyu, Geng; Stokes, Adam A.

2018-05-01

We are part of a growing community of researchers who are developing a new class of soft machines. By using mechanically soft materials (MPa modulus) we can design systems which overcome the bulk-mechanical mismatches between soft biological systems and hard engineered components. To develop fully integrated soft machines—which include power, communications, and control sub-systems—the research community requires methods for interconnecting between soft and hard electronics. Sensors based upon eutectic gallium alloys in microfluidic channels can be used to measure normal and strain forces, but integrating these sensors into systems of heterogeneous Young’s modulus is difficult due the complexity of finding a material which is electrically conductive, mechanically flexible, and stable over prolonged periods of time. Many existing gallium-based liquid alloy sensors are not mechanically or electrically robust, and have poor stability over time. We present the design and fabrication of a high-resolution pressure-sensor soft system that can transduce normal force into a digital output. In this soft system, which is built on a monolithic silicone substrate, a galinstan-based microfluidic pressure sensor is integrated with a flexible printed circuit board. We used conductive thread as the interconnect and found that this method alleviates problems arising due to the mechanical mismatch between conventional metal wires and soft or liquid materials. Conductive thread is low-cost, it is readily wetted by the liquid metal, it produces little bending moment into the microfluidic channel, and it can be connected directly onto the copper bond-pads of the flexible printed circuit board. We built a bridge-system to provide stable readings from the galinstan pressure sensor. This system gives linear measurement results between 500-3500 Pa of applied pressure. We anticipate that integrated systems of this type will find utility in soft-robotic systems as used for wearable technologies like virtual reality, or in soft-medical devices such as exoskeletal rehabilitation robots.

Semiempirical models of shear modulus at shock temperatures and pressures

NASA Astrophysics Data System (ADS)

Elkin, Vaytcheslav; Mikhaylov, Vadim; Mikhaylova, Tatiana

2011-06-01

The work is devoted to a comparison of capabilities the Steinberg-Cochran-Guinan and Burakovsky-Preston models of shear modulus offer for the description of experimental and calculated (ab initio) data at temperatures and pressures representative of solid state behind the shock front. Also, the SCG model is modernized by changing from the (P,V) variables to the (V,T) ones and adding a free parameter. The resulted model is then referred to as the (V,T)-model. The three models are tested for 9 metals (Al, Be, Cu, K, Na, Mg, Mo, W, Ta) with using ab initio and experimental values of shear modulus in a wide range of pressures as well as longitudinal sound velocities behind the shock front.

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.

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.

Measurement of viscosity and elasticity of lubricants at high pressures

NASA Technical Reports Server (NTRS)

Rein, R. G., Jr.; Charng, T. T.; Sliepcevich, C. M.; Ewbank, W. J.

1975-01-01

The oscillating quartz crystal viscometer has been used to investigate possible viscoelastic behavior in synthetic lubricating fluids and to obtain viscosity-pressure-temperature data for these fluids at temperatures to 300 F and pressures to 40,000 psig. The effect of pressure and temperature on the density of the test fluids was measured concurrently with the viscosity measurements. Viscoelastic behavior of one fluid, di-(2-ethylhexyl) sebacate, was observed over a range of pressures. These data were used to compute the reduced shear elastic (storage) modulus and reduced loss modulus for this fluid at atmospheric pressure and 100 F as functions of reduced frequency.

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.

Carbon nanohorns under cold compression to 40 GPa: Raman scattering and X-ray diffraction experiments

NASA Astrophysics Data System (ADS)

Li, Bo; Nan, Yanli; Zhao, Xiang; Song, Xiaolong; Li, Haining; Wu, Jie; Su, Lei

2017-11-01

We report a high-pressure behavior of carbon nanohorns (CNHs) to 40 GPa at ambient temperature by in situ Raman spectroscopy and synchrotron radiation x-ray diffraction (XRD) in a diamond anvil cell. In Raman measurement, multiple structural transitions are observed. In particular, an additional band at ˜1540 cm-1 indicative of sp3 bonding is shown above 35 GPa, but it reverses upon releasing pressure, implying the formation of a metastable carbon phase having both sp2 and sp3 bonds. Raman frequencies of all bands (G, 2D, D + G, and 2D') are dependent upon pressure with respective pressure coefficients, among which the value for the G band is as small as ˜2.65 cm-1 GPa-1 above 10 GPa, showing a superior high-pressure structural stability. Analysis based on mode Grüneisen parameter demonstrates the similarity of high-pressure behavior between CNHs and single-walled carbon nanotubes. Furthermore, the bulk modulus and Grüneisen parameter for the G band of CNHs are calculated to be ˜33.3 GPa and 0.1, respectively. In addition, XRD data demonstrate that the structure of post-graphite phase derives from surface nanohorns. Based on topological defects within conical graphene lattice, a reasonable transformation route from nanohorns to the post-graphite phase is proposed.

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sun, Xiao-Wei; Liu, Zi-Jiang; Quan, Wei-Long; Song, Ting; Khenata, Rabah; Bin-Omran, Saad

2018-05-01

Using the revised Perdew-Burke-Ernzerhof generalized gradient approximation based on first-principles plane-wave pseudopotential density functional theory, the high-pressure structural phase transition of LiF is explored. From the analysis of Gibbs free energies, we find that no phase transition occurs for LiF in the presented pressure range from 0 to 1000 GPa, and this result is consistent with the theoretical prediction obtained via ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109]. Using the classical molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction, the melting phase diagram of LiF is determined. The obtained normalized volumes under pressure are in good agreement with our density functional theory results and the available experimental data. Meanwhile, with the help of the quasi-harmonic Debye model in which the phononic effects are considered, the thermodynamic properties of interest, including the volume thermal expansion coefficient, isothermal bulk modulus and its first and second pressure derivatives, heat capacity at constant volume, entropy, Debye temperature, and Grüneisen parameter of LiF are predicted systematically. All the properties of LiF with the stable NaCl-type structure in the temperature range of 0-4900 K and the pressure up to 1000 GPa are summarized.

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.

Finite element analysis for transverse carpal ligament tensile strain and carpal arch area.

PubMed

Yao, Yifei; Erdemir, Ahmet; Li, Zong-Ming

2018-05-17

Mechanics of carpal tunnel soft tissue, such as fat, muscle and transverse carpal ligament (TCL), around the median nerve may render the median nerve vulnerable to compression neuropathy. The purpose of this study was to understand the roles of carpal tunnel soft tissue mechanical properties and intratunnel pressure on the TCL tensile strain and carpal arch area (CAA) using finite element analysis (FEA). Manual segmentation of the thenar muscles, skin, fat, TCL, hamate bone, and trapezium bone in the transverse plane at distal carpal tunnel were obtained from B-mode ultrasound images of one cadaveric hand. Sensitivity analyses were conducted to examine the dependence of TCL tensile strain and CAA on TCL elastic modulus (0.125-10 MPa volar-dorsally; 1.375-110 MPa transversely), skin-fat and thenar muscle initial shear modulus (1.6-160 kPa for skin-fat; 0.425-42.5 kPa for muscle), and intratunnel pressure (60-480 mmHg). Predictions of TCL tensile strain under different intratunnel pressures were validated with the experimental data obtained on the same cadaveric hand. Results showed that skin, fat and muscles had little effect on the TCL tensile strain and CAA changes. However, TCL tensile strain and CAA increased with decreased elastic modulus of TCL and increased intratunnel pressure. The TCL tensile strain and CAA increased linearly with increased pressure while increased exponentially with decreased elastic modulus of TCL. Softening the TCL by decreasing the elastic modulus may be an alternative clinical approach to carpal tunnel expansion to accommodate elevated intratunnel pressure and alleviate median nerve compression neuropathy. Copyright © 2018 Elsevier Ltd. All rights reserved.

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.

High pressure study of a highly energetic nitrogen-rich carbon nitride, cyanuric triazide

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

Laniel, Dominique; Desgreniers, Serge; Downie, Laura E.

Cyanuric triazide (CTA), a nitrogen-rich energetic material, was compressed in a diamond anvil cell up to 63.2 GPa. Samples were characterized by x-ray diffraction, Raman, and infrared spectroscopy. A phase transition occurring between 29.8 and 30.7 GPa was found by all three techniques. The bulk modulus and its pressure derivative of the low pressure phase were determined by fitting the 300 K isothermal compression data to the Birch-Murnaghan equation of state. Due to the strong photosensitivity of CTA, synchrotron generated x-rays and visible laser radiation both lead to the progressive conversion of CTA into a two dimensional amorphous C=N network,more » starting from 9.2 GPa. As a result of the conversion, increasingly weak and broad x-ray diffraction lines were recorded from crystalline CTA as a function of pressure. Hence, a definite structure could not be obtained for the high pressure phase of CTA. Results from infrared spectroscopy carried out to 40.5 GPa suggest the high pressure formation of a lattice built of tri-tetrazole molecular units. The decompression study showed stability of the high pressure phase down to 13.9 GPa. Finally, two CTA samples, one loaded with neon and the other with nitrogen, used as pressure transmitting media, were laser-heated to approximately 1100 K and 1500 K while compressed at 37.7 GPa and 42.0 GPa, respectively. In both cases CTA decomposed resulting in amorphous compounds, as recovered at ambient conditions.« less

Effect of high pressure hydrogen on the mechanical characteristics of single carbon fiber

NASA Astrophysics Data System (ADS)

Jeon, Sang Koo; Kwon, Oh Heon; Jang, Hoon-Sik; Ryu, Kwon Sang; Nahm, Seung Hoon

2018-02-01

In this study, carbon fiber was exposed to a pressure of 7 MPa for 24 h in high pressure chamber. The tensile test for carbon fiber was conducted to estimate the effect on the high pressure hydrogen in the atmosphere. To determine the tensile strength and Weibull modulus, approximately thirty carbon fiber samples were measured in all cases, and carbon fiber exposed to high pressure argon was evaluated to verify only the effect of hydrogen. Additionally, carbon fiber samples were annealed at 1950 °C for 1 h for a comparison with normal carbon fiber and then tested under identical conditions. The results showed that the tensile strength scatter of normal carbon fiber exposed to hydrogen was relatively wider and the Weibull modulus was decreased. Moreover, the tensile strength of the annealed carbon fiber exposed to hydrogen was increased, and these samples indicated a complex Weibull modulus because the hydrogen stored in the carbon fiber influenced the mechanical characteristic.

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.

Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Y. F.; Xiao, B.; Sun, L.; Gao, Y. M.; Ma, S. Q.; Yi, D. W.

2017-04-01

The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40×10-6 K-1 and 8.42×10-6 K-1, respectively. Other thermal physical properties such as specific heats (CV, and CP), entropy (S), sound velocity and Debye temperature are also obtained.

Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

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

Appalakondaiah, S.; Vaitheeswaran, G., E-mail: gvaithee@gmail.com; Lebègue, S.

The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant incrementmore » in the N–H...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.« less

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.

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

PubMed

Piechota, Jacek; Prywer, Jolanta; Torzewska, Agnieszka

2012-01-01

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

Structural evolution of gypsum under high pressure: single-crystal X-ray experiments revisited

NASA Astrophysics Data System (ADS)

Li, Tsung-Lung; Lee, Pei-Lun

2018-05-01

The structures of gypsum at pressures up to approximately 4 GPa are studied with density functional theory (DFT) and thoroughly compared with single-crystal X-ray diffraction experiments reported in the literature [Comodi et al. in (Am Miner 93:1530-1537, 2008)]. It is found that the exchange-correlation density functional revPBE (revised Perdew-Burke-Ernzerhof) in conjunction with a nonlocal van der Waals (vdW) correction is capable of modeling the lattice constants, axial compressibility, and bulk modulus with good accuracy, suggesting that the inclusion of the vdW functional is crucially important for understanding the structure of hydrous minerals. To gain further physical insights, the geometric parameters associated with the constituting components of gypsum (water molecules, SO4 tetrahedra, and CaO8 polyhedra) are analyzed and compared with the experimental values. DFT simulations show that, under pressure, the polyhedral layers remain as nearly planar sheets of interconnecting SO4 tetrahedra and CaO8 polyhedra without further crinkling. DFT analysis on the layer compressibility along the major crystal axis reveals that, in contrast to experimental reports, the hydrous interlayer is less compressible than the polyhedral layer. Squeezed by the lateral pressure, the water molecules in the hydrous interlayer become better affixed along the major axis, making the interlayer harder to compress along this axis.

Shock Compression of the New 47Zr45Ti5Al3V Alloys up to 200 GPa

NASA Astrophysics Data System (ADS)

Zhang, Pin-Liang; Gong, Zi-Zheng; Ji, Guang-Fu; Wang, Qing-Song; Song, Zhen-Fei; Cao, Yan; Wang, Xiang

2013-06-01

Shock compression experiments on a new kind of 47Zr45Ti5Al3V alloys at pressures between 28 and 200 GPa are performed using a two-stage light gas gun. The Hugoniot data are obtained by combining the impedance-match method and the electrical probe technique. The relationship between the shock wave velocity Us and particle velocity up can be described linearly by Us = 4.324(±0.035) + 1.177(±0.012)up. No obvious evidence of phase transition is found in the shock compression pressure range. The calculated Us - up relationship obtained from the additive principle is different from the experimental data, indicating that the α → β phase transition occurs below 28 GPa. The Grüneisen parameter γ obtained from the experimental data can be expressed by γ = 1.277(ρ0/ρ). The zero-pressure bulk modulus B0s = 97.96 GPa and its pressure derivative B'0s = 3.68. The P—V—T equation of state for 47Zr45Ti5Al3V is given using the Vinet equation of state to describe the cold curve and the Debye model for the thermal contributions.

Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties

DOE PAGES

Wang, Shanmin; Zang, Chengpeng; Wang, Yongkun; ...

2015-05-04

Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slopemore » for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.« less

Exploring the high-pressure behavior of the three known polymorphs of BiPO{sub 4}: Discovery of a new polymorph

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

Errandonea, D., E-mail: daniel.errandonea@uv.es; García-Domene, B.; Gomis, O.

We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs: trigonal (phase I) and monoclinic (phases II and III). Phases I and III, at low pressure (P < 0.2–0.8 GPa), transform into phase II, which has a monazite-type structure. At room temperature, this polymorph is stable up to 31.5 GPa. Calculations support these findings and predict the occurrence of an additional transition from the monoclinic monazite-type to a tetragonal scheelite-type structure (phase IV). This transition was experimentally found after the simultaneous applicationmore » of pressure (28 GPa) and temperature (1500 K), suggesting that at room temperature the transition might by hindered by kinetic barriers. Calculations also predict an additional phase transition at 52 GPa, which exceeds the maximum pressure achieved in the experiments. This transition is from phase IV to an orthorhombic barite-type structure (phase V). We also studied the axial and bulk compressibility of BiPO{sub 4}. Room-temperature pressure-volume equations of state are reported. BiPO{sub 4} was found to be more compressible than isomorphic rare-earth phosphates. The discovered phase IV was determined to be the less compressible polymorph of BiPO{sub 4}. On the other hand, the theoretically predicted phase V has a bulk modulus comparable with that of monazite-type BiPO{sub 4}. Finally, the isothermal compressibility tensor for the monazite-type structure is reported at 2.4 GPa showing that the direction of maximum compressibility is in the (0 1 0) plane at approximately 15° (21°) to the a axis for the case of our experimental (theoretical) study.« less

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.

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

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

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

NASA Astrophysics Data System (ADS)

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

2012-12-01

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

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.

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

Pressure-induced amorphization and collapse of magnetic order in the type-I clathrate Eu8Ga16Ge30

NASA Astrophysics Data System (ADS)

Mardegan, J. R. L.; Fabbris, G.; Veiga, L. S. I.; Adriano, C.; Avila, M. A.; Haskel, D.; Giles, C.

2013-10-01

We investigate the low temperature structural and electronic properties of the type-I clathrate Eu8Ga16Ge30 under pressure using x-ray powder diffraction (XRD), x-ray absorption near-edge structure (XANES), and x-ray magnetic circular dichroism (XMCD) techniques. The XRD measurements reveal a transition to an amorphous phase above 18 GPa. Unlike previous reports on other clathrate compounds, no volume collapse is observed prior to the crystalline-amorphous phase transition which takes place when the unit cell volume is reduced to 81% of its ambient pressure value. Fits of the pressure-dependent relative volume to a Murnaghan equation of state yield a bulk modulus B0=65±3 GPa and a pressure derivative B0'=3.3±0.5. The Eu L2-edge XMCD data shows quenching of the magnetic order at a pressure coincident with the crystalline-amorphous phase transition. This information along with the persistence of an Eu2+ valence state observed in the XANES spectra up to the highest pressure point (22 GPa) indicates that the suppression of XMCD intensity is due to the loss of long range magnetic order. When compared with other clathrates, the results point to the importance of guest ion-cage interactions in determining the mechanical stability of the framework structure and the critical pressure for amorphization. Finally, the crystalline structure is not found to recover after pressure release, resulting in an amorphous material that is at least metastable at ambient pressure and temperature.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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.

Fault Wear by Damage Evolution During Steady-State Slip

NASA Astrophysics Data System (ADS)

Lyakhovsky, Vladimir; Sagy, Amir; Boneh, Yuval; Reches, Ze'ev

2014-11-01

Slip along faults generates wear products such as gouge layers and cataclasite zones that range in thickness from sub-millimeter to tens of meters. The properties of these zones apparently control fault strength and slip stability. Here we present a new model of wear in a three-body configuration that utilizes the damage rheology approach and considers the process as a microfracturing or damage front propagating from the gouge zone into the solid rock. The derivations for steady-state conditions lead to a scaling relation for the damage front velocity considered as the wear-rate. The model predicts that the wear-rate is a function of the shear-stress and may vanish when the shear-stress drops below the microfracturing strength of the fault host rock. The simulated results successfully fit the measured friction and wear during shear experiments along faults made of carbonate and tonalite. The model is also valid for relatively large confining pressures, small damage-induced change of the bulk modulus and significant degradation of the shear modulus, which are assumed for seismogenic zones of earthquake faults. The presented formulation indicates that wear dynamics in brittle materials in general and in natural faults in particular can be understood by the concept of a "propagating damage front" and the evolution of a third-body layer.

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.

High-pressure effects on isotropic superconductivity in the iron-free layered pnictide superconductor BaPd2As2

NASA Astrophysics Data System (ADS)

Abdel-Hafiez, M.; Zhao, Y.; Huang, Z.; Cho, C.-w.; Wong, C. H.; Hassen, A.; Ohkuma, M.; Fang, Y.-W.; Pan, B.-J.; Ren, Z.-A.; Sadakov, A.; Usoltsev, A.; Pudalov, V.; Mito, M.; Lortz, R.; Krellner, C.; Yang, W.

2018-04-01

While the layered 122 iron arsenide superconductors are highly anisotropic, unconventional, and exhibit several forms of electronic orders that coexist or compete with superconductivity in different regions of their phase diagrams, we find in the absence of iron in the structure that the superconducting characteristics of the end member BaPd2As2 are surprisingly conventional. Here we report on complementary measurements of specific heat, magnetic susceptibility, resistivity measurements, Andreev spectroscopy, and synchrotron high pressure x-ray diffraction measurements supplemented with theoretical calculations for BaPd2As2 . Its superconducting properties are completely isotropic as demonstrated by the critical fields, which do not depend on the direction of the applied field. Under the application of high pressure, Tc is linearly suppressed, which is the typical behavior of classical phonon-mediated superconductors with some additional effect of a pressure-induced decrease in the electronic density of states and the electron-phonon coupling parameters. Structural changes in the layered BaPd2As2 have been studied by means of angle-dispersive diffraction in a diamond-anvil cell. At 12 GPa and 24.2 GPa we observed pressure induced lattice distortions manifesting as the discontinuity and, hence discontinuity in the Birch-Murnaghan equation of state. The bulk modulus is B0=40 (6 ) GPa below 12 GPa and B0=142 (3 ) GPa below 27.2 GPa.

The high-pressure behavior of spherocobaltite (CoCO3): a single crystal Raman spectroscopy and XRD study

NASA Astrophysics Data System (ADS)

Chariton, Stella; Cerantola, Valerio; Ismailova, Leyla; Bykova, Elena; Bykov, Maxim; Kupenko, Ilya; McCammon, Catherine; Dubrovinsky, Leonid

2018-01-01

Magnesite (MgCO3), calcite (CaCO3), dolomite [(Ca, Mg)CO3], and siderite (FeCO3) are among the best-studied carbonate minerals at high pressures and temperatures. Although they all exhibit the calcite-type structure ({R}\\bar{3}{c}) at ambient conditions, they display very different behavior at mantle pressures. To broaden the knowledge of the high-pressure crystal chemistry of carbonates, we studied spherocobaltite (CoCO3), which contains Co2+ with cation radius in between those of Ca2+ and Mg2+ in calcite and magnesite, respectively. We synthesized single crystals of pure spherocobaltite and studied them using Raman spectroscopy and X-ray diffraction in diamond anvil cells at pressures to over 55 GPa. Based on single crystal diffraction data, we found that the bulk modulus of spherocobaltite is 128 (2) GPa and K' = 4.28 (17). CoCO3 is stable in the calcite-type structure up to at least 56 GPa and 1200 K. At 57 GPa and after laser heating above 2000 K, CoCO3 partially decomposes and forms CoO. In comparison to previously studied carbonates, our results suggest that at lower mantle conditions carbonates can be stable in the calcite-type structure if the radius of the incorporated cation(s) is equal or smaller than that of Co2+ (i.e., 0.745 Å).

Structural and vibrational properties of single crystals of Scandia, Sc{sub 2}O{sub 3} under high pressure

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

Ovsyannikov, Sergey V., E-mail: sergey.ovsyannikov@uni-bayreuth.de, E-mail: sergey2503@gmail.com; Wenz, Michelle D.; Pakhomova, Anna S.

2015-10-28

We report the results of single-crystal X-ray diffraction and Raman spectroscopy studies of scandium oxide, Sc{sub 2}O{sub 3}, at ambient temperature under high pressure up to 55 and 28 GPa, respectively. Both X-ray diffraction and Raman studies indicated a phase transition from the cubic bixbyite phase (so-called C-Res phase) to a monoclinic C2/m phase (so-called B-Res phase) at pressures around 25–28 GPa. The transition was accompanied by a significant volumetric drop by ∼6.7%. In addition, the Raman spectroscopy detected a minor crossover around 10–12 GPa, which manifested in the appearance of new and disappearance of some Raman modes, as well as in softeningmore » of one Raman mode. We found the bulk modulus values of the both C-Res and B-Res phases as B{sub 0} = 198.2(3) and 171.2(1) GPa (for fixed B′ = 4), respectively. Thus, the denser high-pressure lattice of Sc{sub 2}O{sub 3} is much softer than the original lattice. We discuss possible mechanisms that might be responsible for the pronounced elastic softening in the monoclinic high-pressure phase in this “simple” oxide with an ultra-wide band gap.« less

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

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

PubMed

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

2016-06-03

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

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.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K

NASA Astrophysics Data System (ADS)

Dorogokupets, P. I.; Dymshits, A. M.; Litasov, K. D.; Sokolova, T. S.

2017-03-01

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc-fcc-hcp is located at 7.3 GPa and 820 K, bcc-fcc-liquid at 5.2 GPa and 1998 K, and fcc-hcp-liquid at 106.5 GPa and 3787 K. At conditions near the fcc-hcp-liquid triple point, the Clapeyron slope of the fcc-liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp-liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp-liquid curve overlaps the metastable fcc-liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc-hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K.

PubMed

Dorogokupets, P I; Dymshits, A M; Litasov, K D; Sokolova, T S

2017-03-06

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc-fcc-hcp is located at 7.3 GPa and 820 K, bcc-fcc-liquid at 5.2 GPa and 1998 K, and fcc-hcp-liquid at 106.5 GPa and 3787 K. At conditions near the fcc-hcp-liquid triple point, the Clapeyron slope of the fcc-liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp-liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp-liquid curve overlaps the metastable fcc-liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc-hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%.

Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K

PubMed Central

Dorogokupets, P. I.; Dymshits, A. M.; Litasov, K. D.; Sokolova, T. S.

2017-01-01

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc–fcc–hcp is located at 7.3 GPa and 820 K, bcc–fcc–liquid at 5.2 GPa and 1998 K, and fcc–hcp–liquid at 106.5 GPa and 3787 K. At conditions near the fcc–hcp–liquid triple point, the Clapeyron slope of the fcc–liquid curve is dT/dP = 12.8 K/GPa while the slope of the hcp–liquid curve is higher (dT/dP = 13.7 K/GPa). Therefore, the hcp–liquid curve overlaps the metastable fcc–liquid curve at pressures of about 160 GPa. At high-pressure conditions, the metastable bcc–hcp curve is located inside the fcc-Fe or liquid stability field. The density, adiabatic bulk modulus and P-wave velocity of liquid Fe calculated up to 328.9 GPa at adiabatic temperature conditions started from 5882 K (outer/inner core boundary) were compared to the PREM seismological model. We determined the density deficit of hcp-Fe at the inner core boundary (T = 5882 K and P = 328.9 GPa) to be 4.4%. PMID:28262683

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.

Lipid Neuroprotectants and Traumatic Glaucomatous Neurodegeneration

DTIC Science & Technology

2016-05-01

alter elastic TM, modulus and binding and functional assays with potential protein targets. Endogenous lipids, Aqueous humor, Trabecular meshwork...Intraocular pressure, sphingolipids, primary cell culture, elastic modulus, protein targets. Major goal 1. Test the hypothesis that selected lipids...glaucomatous TM with and without these lipids and atomic force microscope (AFM). Further elastic modulus using high flow and low flow areas of glaucomatous

Elastic-plastic and phase transition of zinc oxide single crystal under shock compression

NASA Astrophysics Data System (ADS)

Liu, Xun; Mashimo, Tsutomu; Li, Wei; Zhou, Xianming; Sekine, Toshimori

2015-03-01

The Hugoniot data for zinc oxide (ZnO) single crystals were measured up to 80 GPa along both the ⟨ 11 2 ¯ 0 ⟩ (a-axis) and ⟨0001⟩ (c-axis) directions using a velocity interferometer system for any reflector and inclined-mirror method combined with a powder gun and two-stage light gas gun. The Hugoniot-elastic limits of ZnO were determined to be 10.5 and 11.5 GPa along the a- and c-axes, respectively. The wurtzite (B4) to rocksalt (B1) phase transition pressures along the a- and c-axes are 12.3 and 14.4 GPa, respectively. Shock velocity (Us) versus particle velocity (Up) relation of the final phase is given by the following relationship: Us (km/s) = 2.76 + 1.51Up (km/s). Based on the Debye-Grüneisen model and Birch-Murnaghan equation of state (EOS), we discuss the EOS of the B1 phase ZnO. The bulk modulus (K0) and its pressure derivative (K0') are estimated to be K0 = 174 GPa and K0' = 3.9, respectively.

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.

Lanthanide stannate pyrochlores (Ln2Sn2O7; Ln  =  Nd, Gd, Er) at high pressure

NASA Astrophysics Data System (ADS)

Turner, Katlyn M.; Tracy, Cameron L.; Mao, Wendy L.; Ewing, Rodney C.

2017-12-01

Lanthanide stannate pyrochlores (Ln2Sn2O7; Ln  =  Nd, Gd, and Er) were investigated in situ to 50 GPa in order to determine their structural response to compression and compare their response to that of lanthanide titanate, zirconate, and hafnate pyrochlores. The cation radius ratio of A3+/B4+ in pyrochlore oxides (A2B2O7) is thought to be the dominant feature that influences their response on compression. The ionic radius of Sn4+ is intermediate to that of Ti4+, Zr4+, and Hf4+, but the 〈Sn-O〉 bond in stannate pyrochlore is more covalent than the 〈B-O〉 bonds in titanates, zirconate, and hafnates. In stannates, based on in situ Raman spectroscopy, pyrochlore cation and anion sublattices begin to disorder with the onset of compression, first measured at 0.3 GPa. The extent of sublattice disorder versus pressure is greater in stannates with a smaller Ln3+ cation. Stannate pyrochlores (Fd-3m) begin a sluggish transformation to an orthorhombic, cotunnite-like structure at ~28 GPa similar transitions have been observed in titanate, zirconate, and hafnate pyrochlores at varying pressures (18-40 GPa) with cation radius ratio. The extent of the phase transition versus pressure varies directly with the size of the Ln3+ cation. Post-decompression from ~50 GPa, Er2Sn2O7 and Gd2Sn2O7 adopt a pyrochlore structure, rather than the multi-scale defect-fluorite  +  weberite-type structure adopted by Nd2Sn2O7 that is characteristic of titanate, zirconate, and hafnate pyrochlores under similar conditions. Like pyrochlore titanates, zirconates, and hafnates, the bulk modulus, B 0, of stannates varies linearly and inversely with cation radius ratio from 1 1 1 GPa (Nd2Sn2O7) to 251 GPa (Er2Sn2O7). The trends of bulk moduli in stannates in this study are in excellent agreement with previous experimental studies on stannates and suggest that the size of the Ln3+ cation is the primary determining factor of B 0. Additionally, when normalized to r A/r B, the bulk moduli of stannates are comparable to those of zirconates and hafnates, which vary from titanates. Our results suggest that the cation radius ratio strongly influences the bulk moduli of stannates, as well as their overall compression response.

Ambient and high pressure single crystal x-ray studies of pyrope and synthetic ferric majorite

NASA Astrophysics Data System (ADS)

Smith, Henrietta Mercer

The mineral garnet is widely accepted as a major constituent of Earth's upper mantle and transition zone. As such, understanding of the state of the material at high pressures and temperatures will increase our ability to correlate seismic data with the mineralogy in these regions of Earth's interior. Studies of varied compositions of garnet at ambient conditions may enhance our understanding of solid-solution energetics, and yield predictive power concerning element partitioning among various minerals at different depths within Earth. This study began with structure refinements at ambient conditions of eighteen natural and two synthetic garnets, nominally in the pyrope-grossular-almandine ternary system. The natural, nearly-pure pyrope sample of this group was then used in developing the techniques necessary for high-pressure structure refinements. For high pressure work, a diamond anvil pressure cell (DAC) was loaded with the sample and mounted on an 18 kW rotating anode four-circle diffractometer. Unit cells and oxygen positional parameters of the pyrope sample were refined at five pressures to 9.9 GPa. The data were in agreement with those of other studies, and extended by 40% the pressure range achieved previously. The zero-pressure bulk modulus, K = 176 GPa, with Ksp' = dK/dP = 4. Following the high pressure pyrope study, synthetic samples of Fe-bearing majoritic garnet became available. These samples are of particular interest because they were grown at transition zone conditions and coexisted with a hydrous wadsleyite phase. The hydration state of earth's mantle is a topic of much current research, and samples such as these will provide information necessary to the placement of constraints on the degree of hydration actually present. The structures of five majorite samples from three different synthesis runs were refined at ambient conditions, and two of these samples were analyzed using Mossbauer spectroscopy. Fesp{3+}/SigmaFe ranged from 85-95%. One sample, for which there were both X-ray and Mossbauer data, was loaded into a DAC. The structure was refined at ten pressures to 12.9 GPa. K = 172.5 GPa with Ksp{''} = 4. The bulk compression is nearly identical to that of pyrope, but the compressions of the coordination polyhedra are quite different.

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.

Uranyl peroxide nanoclusters at high-pressure

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

Turner, Katlyn M.; Szymanowski, Jennifer E. S.; Zhang, Fuxiang

Here, U 60 ([UO 2(O 2)(OH)] 60 60– in water) is a uranyl peroxide nanocluster with a fullerene topology and O h symmetry. U 60 clusters can exist in crystalline solids or in liquids; however, little is known of their behavior at high pressures. We compressed the U 60-bearing material: Li 68K 12(OH) 20[UO 2(O 2)(OH)] 60(H 2O) 310 ( Fm3¯; a = 37.884 Å) in a diamond anvil cell to determine its response to increasing pressure. Three length scales and corresponding structural features contribute to the compression response: uranyl peroxide bonds (<0.5 nm), isolated single nanoclusters (2.5 nm), andmore » the long-range periodicity of nanoclusters within the solid (>3.7 nm). Li 68K 12(OH) 20[UO 2(O 2)(OH)] 60(H 2O) 310 transformed to a tetragonal structure below 2 GPa and irreversibly amorphized between 9.6 and 13 GPa. The bulk modulus of the tetragonal U 60-bearing material was 25 ± 2 GPa. The pressure-induced amorphous phase contained intact U 60 clusters, which were preserved beyond the loss of long-range periodicity. The persistence of U 60 clusters at high pressure may have been enhanced by the interaction between U 60 nanoclusters and the alcohol pressure medium. Once formed, U 60 nanoclusters persist regardless of their associated long-range ordering—in crystals, amorphous solids, or solutions.« less

Uranyl peroxide nanoclusters at high-pressure

DOE PAGES

Turner, Katlyn M.; Szymanowski, Jennifer E. S.; Zhang, Fuxiang; ...

2017-08-14

Here, U 60 ([UO 2(O 2)(OH)] 60 60– in water) is a uranyl peroxide nanocluster with a fullerene topology and O h symmetry. U 60 clusters can exist in crystalline solids or in liquids; however, little is known of their behavior at high pressures. We compressed the U 60-bearing material: Li 68K 12(OH) 20[UO 2(O 2)(OH)] 60(H 2O) 310 ( Fm3¯; a = 37.884 Å) in a diamond anvil cell to determine its response to increasing pressure. Three length scales and corresponding structural features contribute to the compression response: uranyl peroxide bonds (<0.5 nm), isolated single nanoclusters (2.5 nm), andmore » the long-range periodicity of nanoclusters within the solid (>3.7 nm). Li 68K 12(OH) 20[UO 2(O 2)(OH)] 60(H 2O) 310 transformed to a tetragonal structure below 2 GPa and irreversibly amorphized between 9.6 and 13 GPa. The bulk modulus of the tetragonal U 60-bearing material was 25 ± 2 GPa. The pressure-induced amorphous phase contained intact U 60 clusters, which were preserved beyond the loss of long-range periodicity. The persistence of U 60 clusters at high pressure may have been enhanced by the interaction between U 60 nanoclusters and the alcohol pressure medium. Once formed, U 60 nanoclusters persist regardless of their associated long-range ordering—in crystals, amorphous solids, or solutions.« less

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.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

The effect of high energy concentration source irradiation on structure and properties of Fe-based bulk metallic glass

NASA Astrophysics Data System (ADS)

Pilarczyk, Wirginia

2016-06-01

Metallic glasses exhibit metastable structure and maintain this relatively stable amorphous state within certain temperature range. High intensity laser beam was used for the surface irradiation of Fe-Co-B-Si-Nb bulk metallic glasses. The variable parameter was laser beam pulse energy. For the analysis of structure and properties of bulk metallic glasses and their surface after laser remelting the X-ray analysis, microscopic observation and test of mechanical properties were carried out. Examination of the nanostructure of amorphous materials obtained by high pressure copper mold casting method and the irradiated with the use of TITAN 80-300 HRTEM was carried out. Nanohardness and reduced Young's modulus of particular amorphous and amorphous-crystalline material zone of the laser beam were examined with the use of Hysitron TI950 Triboindenter nanoindenter and with the use of Berkovich's indenter. The XRD and microscopic analysis showed that the test material is amorphous in its structure before irradiation. Microstructure observation with electron transmission microscopy gave information about alloy crystallization in the irradiated process. Identification of given crystal phases allows to determine the kind of crystal phases created in the first place and also further changes of phase composition of alloy. The main value of the nanohardness of the surface prepared by laser beam has the order of magnitude similar to bulk metallic glasses formed by casting process irrespective of the laser beam energy used. Research results analysis showed that the area between parent material and fusion zone is characterized by extraordinarily interesting structure which is and will be the subject of further analysis in the scope of bulk metallic glasses amorphous structure and high energy concentration source. The main goal of this work is the results' presentation of structure and chosen properties of the selected bulk metallic glasses after casting process and after irradiation process employing the high energy concentration sources.

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.

High Pressure Strength Study on NaCl

NASA Astrophysics Data System (ADS)

Mi, Z.; Shieh, S. R.; High Pressure Mineral Physics Group

2010-12-01

Yield strength is regarded as one important property related to rheological characteristics of minerals in the Earth’s interior. The strength study of NaCl, a popular pressure medium in static high pressure experiments, has been carried out under non-hydrostatic conditions in a diamond anvil cell up to 43 GPa at room temperature using radial energy dispersive X-ray diffraction technique. Phase transformation from B1 (rock salt structure) to B2 (CsCl structure) starts at 29.4 GPa, and is complete at 32.1 GPa. Bulk modulus obtained by third order Birch-Manurgham equation of state is 25.5 GPa with pressure derivative 4.6 for B1 phase, and 30.78 GPa with pressure derivative 4.32 GPa for B2 phase, which are in a good agreement with previous studies. The differential stress of NaCl B1 phase shows very gentle increase with pressure, which indicates that NaCl is a very good pressure-transmitting medium at pressure below 30 GPa. However, the differential stress increases more abruptly for B2 phase and this may imply that NaCl can no longer be regarded as a “soft” pressure medium at very high pressures. For B1 phase, (111) is the strongest plane and (200) is the weakest plane, while (200) becomes the strongest plane in B2 phase. Pure NaCl is weaker than mixture MgO and NaCl, which indicates that soft material become stronger when mixed with hard material. The yield strength of B2 obtained through energy dispersive X-ray diffraction technique increase linearly, while the value derived by pressure gradient method shows jagged trend.

An isothermal equation of state for solids

NASA Astrophysics Data System (ADS)

Bose Roy, Papiya; Bose Roy, Sushil

2004-07-01

An isothermal equation of state (EOS) for solids, recently suggested by the authors in the realistic form, V/ V0= f( P), with relative volume as the dependent and the pressure as the independent variable, was shown to have an advantage for some close-packed materials in that it allows B‧ ∞=(∂ Bs/∂ P) s( P→∞) to be fitted, and this is where the usual standard equations fail. In the present study, our EOS is applied to a number of inorganic as well as organic solids, including alloys, glasses, rubbers and plastics; varying widely in their bonding and structural characteristics, as well as in their bulk modulus values. A very good agreement is observed between the data and fits. The results obtained are compared with those from two well-known equations, expressible in the realistic form, proposed by Murnaghan and Luban. Further, the results are also compared with those from the widely used two- and three-parameter EOSs, expressible in the unrealistic form only, P= f( V/ V0), proposed by Birch-and also with those from the EOS model of Keane in which B‧ ∞ is explicitly expressed as an equation of state parameter. The results obtained from our model compare well to these EOSs. Our EOS, in general, yields the smallest mean-squared deviations between data and fits. The values of B‧ ∞calculated from our EOS are compared with those from Keane's model. Further, we have studied the variation of B‧ ∞with temperature using the experimental isotherms of Mo and W at 10 different temperatures ranging from 100 to 1000 K, and observed that the values of B‧ ∞ yielded by our model and that of Keane vary, as expected, within a narrow range. Furthermore, our EOS is applied to study the stability of the fit parameters with variation in the pressure ranges with reference to the isothermal compression data on Mo and W-and also to study the variation of isothermal bulk modulus with pressure, with reference to the ultrasonic data on NaCl and noted a very good agreement with experiment. In addition, our model is applied, with B0 and B‧ 0 constrained to the theoretical values, to the five theoretical isotherms of MgO at 300, 500, 1000, 1500 and 2000 K obtained on the basis of a first principles approach-a good agreement is observed with the predictions, and the values of B‧ ∞ inferred at different temperatures tend to converge to a constant value.

Structural, magnetic, elastic, dielectric and electrical properties of hot-press sintered Co1-xZnxFe2O4 (x = 0.0, 0.5) spinel ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Singh Yadav, Raghvendra; Kuřitka, Ivo; Havlica, Jaromir; Hnatko, Miroslav; Alexander, Cigáň; Masilko, Jiri; Kalina, Lukas; Hajdúchová, Miroslava; Rusnak, Jaroslav; Enev, Vojtěch

2018-02-01

In this article, Co1-xZnxFe2O4 (x = 0.0 and 0.5) disc-shaped pellets were formed by hot-press sintering of nanoparticles at temperature 925 °C for 10 min in vacuum atmosphere under 30 MPa mechanical pressure. X-ray diffraction study confirmed the formation of spinel cubic ferrite structure of hot-press sintered spinel ferrite Co1-xZnxFe2O4 (x = 0.0 and 0.5) samples. The scanning electron microscopy image indicated that the growth and densification of smaller ferrite nanoparticles were higher than larger ferrite nanoparticles. Magnetic properties of sintered samples were investigated by the superconducting quantum interface device (SQUID) magnetometer at room temperature. The hot press sintered Co1-xZnxFe2O4 (x = 0.0 and 0.5) pellet samples exhibited magnetic properties dependent on the grain size of spinel ferrite particles. The maximum saturation magnetization 82.47 emu/g was obtained for Co0.5Zn0.5Fe2O4 hot press sintered sample of ball-milled ferrite particles. Further, the impact of grain size and density of sample on hardness, dielectric property and ac conductivity of hot-press sintered samples was investigated. In addition, the longitudinal wave velocity (Vl), transverse wave velocity (Vt), mean elastic wave velocity (Vm), bulk modulus (B), rigidity modulus (G), Young's modulus (E), Poisson ratio (σ) and Debye temperature (θD) were calculated. The elastic moduli of hot press sintered ferrite samples were corrected to zero porosity using Hosselman and Fulrath model.

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

You, J. H.; Höschen, T.; Lindig, S.

2006-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

NASA Astrophysics Data System (ADS)

Leininger, Wyatt Christopher

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

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

PubMed

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

2018-05-18

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

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.

Compressibility of Cs2SnBr6 by X-ray diffraction and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Yuan, Guan; Huang, Shengxuan; Niu, Jingjing; Qin, Shan; Wu, Xiang; Ding, Hongrui; Lu, Anhuai

2018-07-01

Cs2SnBr6, one promising material applied in perovskite solar cells, has been investigated up to 20 GPa by synchrotron X-ray diffraction and Raman spectroscopy. Both experimental data demonstrate that no phase transition occurs up to 20 GPa. By fitting the third-order Birch-Murnaghan equation of state, we have obtained V0 = 1288 (14) Å3, K0 = 11 (1) GPa and K0‧ = 7 (1). The ultralow value of bulk modulus K0 demonstrates the soft nature of Cs2SnBr6. Combining calculated values with experimental results, we find that x coordinate of Sn (x,0,0) atoms increases and Snsbnd Br bond lengths get shortened on compression. We have assigned vibrational peaks of Cs2SnBr6 in Raman measurements, and all the three Raman bands present nonlinear correlations with pressure.

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.

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.

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

High-density amorphous ice: A path-integral simulation

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2012-09-01

Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Quantum nuclear motion is found to affect several observable properties of the amorphous solid. At low temperature (T = 50 K) the molar volume of HDA ice is found to increase by 6%, and the intramolecular O-H distance rises by 1.4% due to quantum motion. Peaks in the radial distribution function of HDA ice are broadened with respect to their classical expectancy. The bulk modulus, B, is found to rise linearly with the pressure, with a slope ∂B/∂P = 7.1. Our results are compared with those derived earlier from classical and path-integral simulations of HDA ice. We discuss similarities and discrepancies with those earlier simulations.

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.

Pressurized Slot Testing to Determine Thermo-Mechanical Properties of Lithophysal Tuff at Yucca Mountain Nevada.

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

George, James T.; Sobolik, Steven R.; Lee, Moo Y.

The study described in this report involves heated and unheated pressurized slot testing to determine thermo-mechanical properties of the Tptpll (Tertiary, Paintbrush, Topopah Spring Tuff Formation, crystal poor, lower lithophysal) and Tptpul (upper lithophysal) lithostratigraphic units at Yucca Mountain, Nevada. A large volume fraction of the proposed repository at Yucca Mountain may reside in the Tptpll lithostratigraphic unit. This unit is characterized by voids, or lithophysae, which range in size from centimeters to meters, making a field program an effective method of measuring bulk thermal-mechanical rock properties (thermal expansion, rock mass modulus, compressive strength, time-dependent deformation) over a range ofmore » temperature and rock conditions. The field tests outlined in this report provide data for the determination of thermo-mechanical properties of this unit. Rock-mass response data collected during this field test will reduce the uncertainty in key thermal-mechanical modeling parameters (rock-mass modulus, strength and thermal expansion) for the Tptpll lithostratigraphic unit, and provide a basis for understanding thermal-mechanical behavior of this unit. The measurements will be used to evaluate numerical models of the thermal-mechanical response of the repository. These numerical models are then used to predict pre- and post-closure repository response. ACKNOWLEDGEMENTS The authors would like to thank David Bronowski, Ronnie Taylor, Ray E. Finley, Cliff Howard, Michael Schuhen (all SNL) and Fred Homuth (LANL) for their work in the planning and implementation of the tests described in this report. This is a reprint of SAND2004-2703, which was originally printed in July 2004. At that time, it was printed for a restricted audience. It has now been approved for unlimited release.« 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.

Theoretical Investigation of the Thermodynamic Properties of η'-(Cu, Co)6Sn5 Alloys

NASA Astrophysics Data System (ADS)

Wu, Heng; Zhang, Xuechao; Zheng, Bing; Zhao, Xiuchen; Liu, Ying; Li, Hong; Cheng, Jingwei

2018-02-01

We perform theoretical investigations on the structures of η'-Cu6Sn5-based intermetallic compounds (IMCs) with different Co doping concentration (0-12.2 wt.%) based on density functional theory (DFT). The variations of the structural, elastic and thermodynamic properties of (Cu, Co)6Sn5 IMCs with pressure (0-18 GPa) and temperature (0-500 K) are obtained with the application of quasi-harmonic Debye model for the non-equilibrium Gibbs free energy. It is found that the volume of (Cu, Co)6Sn5 shrinks with Co concentration increasing in the range of imposed pressure and temperature. At the same time, the bulk modulus of Cu4Co2Sn5 is the largest among those of Cu6Sn5, Cu5Co1Sn5 and Cu4Co2Sn5. By calculating the Debye temperature of Cu6Sn5, we find that it is higher than that of Cu5Co1Sn5 and Cu4Co2Sn5 when the pressure is higher than 2 GPa. Meanwhile, heat capacities of all three Cu6Sn5, Cu5Co1Sn5, and Cu4Co2Sn5 converge to a near-constant value at about 1090 J/mol K in the range of the imposed pressures.

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 P-T phase transitions and P-V-T equation of state of hafnium

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

Hrubiak, Rostislav; Drozd, Vadym; Karbasi, Ali

2016-07-29

We measured the volume of hafnium at several pressures up to 67 GPa and at temperatures between 300 to 780 K using a resistively heated diamond anvil cell with synchrotron x-ray diffraction at the Advanced Photon Source. The measured data allows us to determine the P-V-T equation of state of hafnium. The previously described [Xia et al., Phys. Rev. B 42, 6736-6738 (1990)] phase transition from hcp ({alpha}) to simple hexagonal ({omega}) phase at 38 GPa at room temperature was not observed even up to 51 GPa. The {omega} phase was only observed at elevated temperatures. Our measurements have alsomore » improved the experimental constraint on the high P-T phase boundary between the {omega} phase and high pressure bcc ({beta}) phase of hafnium. Isothermal room temperature bulk modulus and its pressure derivative for the {alpha}-phase of hafnium were measured to be B{sub 0} = 112.9{+-}0.5 GPa and B{sub 0}'=3.29{+-}0.05, respectively. P-V-T data for the {alpha}-phase of hafnium was used to obtain a fit to a thermodynamic P-V-T equation of state based on model by Brosh et al. [CALPHAD 31, 173-185 (2007)].« less