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Sample records for compounds lattice thermal

  1. Magnetic field-induced changes of lattice parameters and thermal expansion behavior of the CoMnSi compound

    SciTech Connect

    Kou, R. H.; Gao, J.; Wang, G.; Liu, Y. D.; Wang, Y. D.; Ren, Y.; Brown, D. E.

    2016-02-01

    The crystal structure of the CoMnSi compound during zero-field cooling and field cooling from room temperature down to 200 K was studied using the synchrotron radiation X-ray diffraction technique. The results show that the lattice parameters and thermal expansion behavior of the sample are changed by the applied magnetic fields. The lattice contracts along the a axis, but expands along the b and c axes. Due to enlarged and anisotropic changes under a magnetic field of 6 T, the lattice shows an invar-like behavior along all three axes. Critical interatomic distances and bond angles also show large changes under the influence of such a high magnetic field. These magnetic field-induced changes of the lattice are discussed with respect to their contributions to the large magnetocaloric effect of the CoMnSi compound.

  2. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization.

    PubMed

    Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

    2015-11-13

    Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54,779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV, which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

  3. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

    NASA Astrophysics Data System (ADS)

    Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

    2015-11-01

    Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54 779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV , which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

  4. Thermal expansion and lattice dynamics of RB66 compounds at low temperatures

    SciTech Connect

    Novikov, V V; Avdashchenko, D V; Mitroshenkov, N V; Matovnikov, A V; Budko, Serguei L

    2014-10-01

    Thermal characteristics of the phonon and magnon subsystems of icosahedral borides RB66 (R = Gd, Tb, Dy, Ho, Eu, or Lu) have been studied based on the obtained experimental data on the thermal expansion of the borides and the earlier results on their heat capacity in the range of 2–300 K. The contribution to the expansion of borides containing paramagnetic R 3+ ions, which is characteristic of transition to the spin-glass state, has been revealed. The phonon spectrum moments of RB66 compounds and the Grüneisen parameters have been calculated.

  5. Lattice thermal conductivity evaluated using elastic properties

    NASA Astrophysics Data System (ADS)

    Jia, Tiantian; Chen, Gang; Zhang, Yongsheng

    2017-04-01

    Lattice thermal conductivity is one of the most important thermoelectric parameters in determining the energy conversion efficiency of thermoelectric materials. However, the lattice thermal conductivity evaluation requires time-consuming first-principles (quasi)phonon calculations, which limits seeking high-performance thermoelectric materials through high-throughput computations. Here, we establish a methodology to determine the Debye temperature Θ , Grüneisen parameter γ , and lattice thermal conductivity κ using computationally feasible elastic properties (the bulk and shear moduli). For 39 compounds with three different prototypes (the cubic isotropic rocksalt and zinc blende, and the noncubic anisotropic wurtzite), the theoretically calculated Θ ,γ , and κ are in reasonable agreement with those determined using (quasi)harmonic phonon calculations or experimental measurements. Our results show that the methodology is an efficient tool to predict the anharmonicity and the lattice thermal conductivity.

  6. Lattice thermal transport in L a3C u3X4 compounds (X =P ,As ,Sb ,Bi ) : Interplay of anharmonicity and scattering phase space

    NASA Astrophysics Data System (ADS)

    Pandey, Tribhuwan; Polanco, Carlos A.; Lindsay, Lucas; Parker, David S.

    2017-06-01

    Thermal conductivities of L a3C u3X4 (X =P ,As ,Sb ,Bi ) compounds are examined using first-principles density functional theory and Boltzmann transport methods. We observe a trend of increasing lattice thermal conductivity (κl) with increasing atomic mass, challenging our expectations, as lighter mass systems typically have larger sound speeds and weaker intrinsic scattering. In particular, we find that L a3C u3P4 has the lowest κl, despite having larger sound speed and the most restricted available phase space for phonon-phonon scattering, an important criterion for estimating and comparing κl among like systems. The origin of this unusual behavior lies in the strength of the individual anharmonic phonon scattering matrix elements, which are much larger in L a3C u3P4 than in the heavier L a3C u3B i4 system. Our finding provides insights into the interplay of harmonic and anharmonic properties of complex, low-thermal-conductivity compounds, of potential use for thermoelectric and thermal barrier coating applications.

  7. Lattice thermal transport in La3Cu3X4 compounds (X=P,As,Sb,Bi): Interplay of anharmonicity and scattering phase space

    DOE PAGES

    None, None

    2017-06-30

    Thermal conductivities of La3Cu3X4(X=P,As,Sb,Bi) compounds are examined using first-principles density functional theory and Boltzmann transport methods. We observe a trend of increasing lattice thermal conductivity (κl) with increasing atomic mass, challenging our expectations, as lighter mass systems typically have larger sound speeds and weaker intrinsic scattering. In particular, we find that La3Cu3P4 has the lowest κl, despite having larger sound speed and the most restricted available phase space for phonon-phonon scattering, an important criterion for estimating and comparing κl among like systems. The origin of this unusual behavior lies in the strength of the individual anharmonic phonon scattering matrix elements,more » which are much larger in La3Cu3P4 than in the heavier La3Cu3Bi4 system. Lastly, our finding provides insights into the interplay of harmonic and anharmonic properties of complex, low-thermal-conductivity compounds, of potential use for thermoelectric and thermal barrier coating applications.« less

  8. Colossal negative thermal expansion induced by magnetic phase competition on frustrated lattices in Laves phase compound (Hf,Ta)Fe2

    NASA Astrophysics Data System (ADS)

    Li, B.; Luo, X. H.; Wang, H.; Ren, W. J.; Yano, S.; Wang, C.-W.; Gardner, J. S.; Liss, K.-D.; Miao, P.; Lee, S.-H.; Kamiyama, T.; Wu, R. Q.; Kawakita, Y.; Zhang, Z. D.

    2016-06-01

    Competition between ferromagnetic and antiferromagnetic phases on frustrated lattices in hexagonal Laves phase compound Hf0.86Ta0.14Fe2 is investigated by using neutron diffraction as a function of temperature and magnetic fields and density-functional-theory calculations. At 325 K, the compound orders into the 120° frustrated antiferromagnetic state with a well-reduced magnetic moment, and an in-plane lattice contraction simultaneously sets in. With further cooling down, however, the accumulated distortion in turn destabilizes this susceptible frustrated structure. The frustration is completely relieved at 255 K when the first-order transition to the ferromagnetic state takes place, where a colossal negative volumetric thermal expansion, -123 ×10-6 /K, is obtained. Meanwhile, the antiferromagnetic state can be suppressed by few-tesla magnetic fields, which results in a colossal positive magnetostriction. Such delicate competition is attributed to the giant magnetic fluctuation inherent in the frustrated antiferromagnetic state. Therefore, the magnetoelastic instability is approached even under a small perturbation.

  9. Bimaterial lattices as thermal adapters and actuators

    NASA Astrophysics Data System (ADS)

    Toropova, Marina M.; Steeves, Craig A.

    2016-11-01

    The goal of this paper is to demonstrate how anisotropic biomaterial lattices can be used in thermal actuation. Compared to other lattices with tailored thermal expansion, the anisotropy of these bimaterial lattices makes them uniquely suitable for use as thermal actuators. Each individual cell, and hence lattices consisting of such cells, can be designed with widely different predetermined coefficients of thermal expansion (CTE) in different directions, enabling complex shape changes appropriate for actuation with either passive or active control. The lattices are composed of planar non-identical cells that each consist of a skewed hexagon surrounding an irregular triangle. The cells and all members of any cell are connected to each other by pins so that they have no rotational constraints and are able to expand or contract freely. In this case, the skew angles of the hexagon and the ratio of the CTEs of the two component materials determine the overall performance of the lattice. At its boundaries, the lattice is connected to substrates by pins and configured such that the CTE between two neighboring lattice vertices coincides with the CTE of the adjacent substrate. Provided the boundary behavior of the lattice is matched to the thermal properties of the substrates, temperature changes in the structure produce thermal strains without producing any corresponding stresses. Such lattices can be used in three different ways: as adaptive elements for stress-free connection of components with different CTEs; for fine tuning of structures; and as thermally driven actuators. In this paper, we demonstrate some concepts for lattice configurations that produce thermally-driven displacements that enable several actuators: a switch, a valve and tweezers.

  10. Disorder scattering effect on the high-temperature lattice thermal conductivity of TiCoSb-based half-Heusler compounds

    SciTech Connect

    Zhou Min; Chen Lidong; Zhang Wenqing; Feng Chude

    2005-07-01

    The lattice thermal conductivities of TiCoSb-based half-Heusler alloys are presented in the temperature range between 300 and 900 K. A phenomenological model calculation of the high-temperature lattice thermal conductivities of these alloys was derived based on the Klemens-Callaway theory [Phys. Rev. 119, 507 (1960); ibid. 113, 1046 (1959)]. Good agreement was obtained between the calculated and the experimental data for TiCoSb, TiCo{sub 0.5}Rh{sub 0.5}Sb, and Ti{sub 0.5}Zr{sub 0.5}CoSb. Furthermore, the model predicts that simultaneously isoelectronic alloying on both Ti and Co sublattices could reduce the lattice thermal conductivity, and a {kappa}{sub L} value of 0.3 W/m K is predicted for Ti{sub 0.5}Zr{sub 0.5}Co{sub 0.5}Rh{sub 0.5}Sb at 900 K.

  11. Lattice dynamics and lattice thermal conductivity of thorium dicarbide

    NASA Astrophysics Data System (ADS)

    Liao, Zongmeng; Huai, Ping; Qiu, Wujie; Ke, Xuezhi; Zhang, Wenqing; Zhu, Zhiyuan

    2014-11-01

    The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

  12. Thermal D mesons from anisotropic lattice QCD

    NASA Astrophysics Data System (ADS)

    Kelly, Aoife; Skullerud, Jon-Ivar

    2017-03-01

    We present results for correlators and spectral functions of open charm mesons using 2+1 flavours of clover fermions on anisotropic lattices. The D mesons are found to dissociate close to the deconfinement crossover temperature Tc. Our preliminary results suggest a shift in the thermal D meson mass below Tc. Mesons containing strange quarks exhibit smaller thermal modifications than those containing light quarks.

  13. Diverse lattice dynamics in ternary Cu-Sb-Se compounds

    PubMed Central

    Qiu, Wujie; Wu, Lihua; Ke, Xuezhi; Yang, Jihui; Zhang, Wenqing

    2015-01-01

    Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu3SbSe4 and CuSbSe2, the chemical bond strength is nearly equally distributed in crystalline bulk, and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu3SbSe3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings. PMID:26328765

  14. Diverse lattice dynamics in ternary Cu-Sb-Se compounds.

    PubMed

    Qiu, Wujie; Wu, Lihua; Ke, Xuezhi; Yang, Jihui; Zhang, Wenqing

    2015-09-02

    Searching and designing materials with extremely low lattice thermal conductivity (LTC) has attracted considerable attention in material sciences. Here we systematically demonstrate the diverse lattice dynamics of the ternary Cu-Sb-Se compounds due to the different chemical-bond environments. For Cu3SbSe4 and CuSbSe2, the chemical bond strength is nearly equally distributed in crystalline bulk, and all the atoms are constrained to be around their equilibrium positions. Their thermal transport behaviors are well interpreted by the perturbative phonon-phonon interactions. While for Cu3SbSe3 with obvious chemical-bond hierarchy, one type of atoms is weakly bonded with surrounding atoms, which leads the structure to the part-crystalline state. The part-crystalline state makes a great contribution to the reduction of thermal conductivity that can only be effectively described by including a rattling-like scattering process in addition to the perturbative method. Current results may inspire new approaches to designing materials with low lattice thermal conductivities for high-performance thermoelectric conversion and thermal barrier coatings.

  15. Low lattice thermal conductivity of stanene.

    PubMed

    Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Yuchen; Zhang, Xiangchao; Zhu, Heyuan

    2016-02-03

    A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA + LA/TA/ZA ↔ TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures.

  16. Low lattice thermal conductivity of stanene

    NASA Astrophysics Data System (ADS)

    Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Yuchen; Zhang, Xiangchao; Zhu, Heyuan

    2016-02-01

    A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA + LA/TA/ZA ↔ TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures.

  17. Thermal lattice Boltzmann method for complex microflows

    NASA Astrophysics Data System (ADS)

    Yasuoka, Haruka; Kaneda, Masayuki; Suga, Kazuhiko

    2016-07-01

    A methodology to simulate thermal fields in complex microflow geometries is proposed. For the flow fields, the regularized multiple-relaxation-time lattice Boltzmann method (LBM) is applied coupled with the diffusive-bounce-back boundary condition for wall boundaries. For the thermal fields, the regularized lattice Bhatnagar-Gross-Krook model is applied. For the thermal wall boundary condition, a newly developed boundary condition, which is a mixture of the diffuse scattering and constant temperature conditions, is applied. The proposed set of schemes is validated by reference data in the Fourier flows and square cylinder flows confined in a microchannel. The obtained results confirm that it is essential to apply the regularization to the thermal LBM for avoiding kinked temperature profiles in complex thermal flows. The proposed wall boundary condition is successful to obtain thermal jumps at the walls with good accuracy.

  18. Thermal lattice Boltzmann method for complex microflows.

    PubMed

    Yasuoka, Haruka; Kaneda, Masayuki; Suga, Kazuhiko

    2016-07-01

    A methodology to simulate thermal fields in complex microflow geometries is proposed. For the flow fields, the regularized multiple-relaxation-time lattice Boltzmann method (LBM) is applied coupled with the diffusive-bounce-back boundary condition for wall boundaries. For the thermal fields, the regularized lattice Bhatnagar-Gross-Krook model is applied. For the thermal wall boundary condition, a newly developed boundary condition, which is a mixture of the diffuse scattering and constant temperature conditions, is applied. The proposed set of schemes is validated by reference data in the Fourier flows and square cylinder flows confined in a microchannel. The obtained results confirm that it is essential to apply the regularization to the thermal LBM for avoiding kinked temperature profiles in complex thermal flows. The proposed wall boundary condition is successful to obtain thermal jumps at the walls with good accuracy.

  19. Low lattice thermal conductivity of stanene

    PubMed Central

    Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Yuchen; Zhang, Xiangchao; Zhu, Heyuan

    2016-01-01

    A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA + LA/TA/ZA ↔ TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures. PMID:26838731

  20. Generalized thermalization in an integrable lattice system.

    PubMed

    Cassidy, Amy C; Clark, Charles W; Rigol, Marcos

    2011-04-08

    After a quench, observables in an integrable system may not relax to the standard thermal values, but can relax to the ones predicted by the generalized Gibbs ensemble (GGE) [M. Rigol et al., Phys. Rev. Lett. 98, 050405 (2007)]. The GGE has been shown to accurately describe observables in various one-dimensional integrable systems, but the origin of its success is not fully understood. Here we introduce a microcanonical version of the GGE and provide a justification of the GGE based on a generalized interpretation of the eigenstate thermalization hypothesis, which was previously introduced to explain thermalization of nonintegrable systems. We study relaxation after a quench of one-dimensional hard-core bosons in an optical lattice. Exact numerical calculations for up to 10 particles on 50 lattice sites (≈10(10) eigenstates) validate our approach.

  1. Lattice Boltzmann approach to thermal transpiration

    SciTech Connect

    Sofonea, Victor

    2006-11-15

    Diffuse reflection boundary conditions are introduced in a thermal lattice Boltzmann model to allow for variable fluid density and temperature along the walls. The capability of this model to capture the main characteristics of the thermal transpiration phenomenon in a box at nonvanishing Knudsen numbers is demonstrated. The thermal creep velocity is found to be proportional to the temperature gradient imposed at the wall, whereas the accuracy of the simulation results are found to be of first or second order, depending on the numerical scheme.

  2. The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings

    NASA Technical Reports Server (NTRS)

    Zhu, Dongming; Spuckler, Charles M.

    2008-01-01

    The lattice and radiation conductivity of thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the apparent thermal conductivity of the coating to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature and the scattering and absorption properties of the coating material. High temperature scattering and absorption of the coating systems can also be derived based on the testing results using the modeling approach. The model prediction is found to have good agreement with experimental observations.

  3. Multifunctional Lattices with Low Thermal Expansion and Low Thermal Conductivity

    NASA Astrophysics Data System (ADS)

    Xu, Hang; Liu, Lu; Pasini, Damiano

    Systems in space are vulnerable to large temperature changes when travelling into and out of the Earth's shadow. Variations in temperature can lead to undesired geometric changes in susceptible applications requiring very fine precision. In addition, temperature-sensitive electronic equipment hosted in a satellite needs adequate thermal-control to guarantee a moderate ambient temperature. To address these specifications, materials with low coefficient of thermal expansion (CTE) and low coefficient of thermal conductivity (CTC) over a wide range of temperatures are often sought, especially for bearing components in satellites. Besides low CTE and low CTC, these materials should also provide desirable stiffness, strength and extraordinarily low mass. This work presents ultralightweight bi-material lattices with tunable CTE and CTC, besides high stiffness and strength. We show that the compensation of the thermal expansion and joint rotation at the lattice joints can be used as an effective strategy to tailor thermomechanical performance. Proof-of-concept lattices are fabricated from Al and Ti alloy sheets via a simple snap-fit technique and vacuum brazing, and their CTE and CTC are assessed via a combination of experiments and theory. Corresponding Author.

  4. Resonant bonding leads to low lattice thermal conductivity.

    PubMed

    Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei; Zhou, Jiawei; Tian, Zhiting; Chen, Gang

    2014-04-28

    Understanding the lattice dynamics and low thermal conductivities of IV-VI, V2-VI3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the 〈100〉 direction of the rocksalt structure exist in lead chalcogenides, SnTe, Bi2Te3, Bi and Sb due to the resonant bonding that is common to all of them. This long-ranged interaction in lead chalcogenides and SnTe cause optical phonon softening, strong anharmonic scattering and large phase space for three-phonon scattering processes, which explain why rocksalt IV-VI compounds have much lower thermal conductivities than zincblende III-V compounds. The new insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

  5. Lattice-structures and constructs with designed thermal expansion coefficients

    SciTech Connect

    Spadaccini, Christopher; Hopkins, Jonathan

    2014-10-28

    A thermal expansion-managed lattice structure having a plurality of unit cells each having flexure bearing-mounted tabs supported on a base and actuated by thermal expansion of an actuator having a thermal expansion coefficient greater than the base and arranged so that the tab is inwardly displaced into a base cavity. The flexure bearing-mounted tabs are connected to other flexure-bearing-mounted tabs of adjacent unit cells so that the adjacent unit cells are spaced from each other to accommodate thermal expansion of individual unit cells while maintaining a desired bulk thermal expansion coefficient of the lattice structure as a whole.

  6. Lattice thermal conductivity of minerals in the deep mantle condition

    NASA Astrophysics Data System (ADS)

    Dekura, H.; Tsuchiya, T.; Tsuchiya, J.

    2011-12-01

    Thermal transport property of materials under pressure and temperature is of importance for understanding the dynamics of the solid Earth and the thermal history. Both experimental and theoretical determinations of the thermal conductivity, however, still remain technically challenging particularly at the deep mantle condition. Recent progress in ab initio computational method based on the density-functional theory is now makes it possible to examine the transport phenomena including the lattice thermal conduction. The intrinsic bulk thermal conduction of insulator is caused by lattice anharmonicity owing to phonon-phonon interaction. The key parameter to predict lattice thermal conductivity is thus the anharmonic coupling constant. Earlier theoretical works calculated the lattice thermal conductivity of MgO with ab initio molecular dynamics simulation or finite difference lattice dynamics simulation (Nico de Koker, Phys. Rev. Lett. 103, 125902, 2009; X. Tang and J. Dong, Proc. Natl. Acad. Sci. U.S.A. 107, 4539, 2010). However, in these approaches, the simulation cell size could often be insufficient for accurate description of the long wavelength phonon scattering. This leads to a lack of the decay channels for the phonons. As an alternative approach, the anharmonic coupling strength between phonon modes can be evaluated within the density-functional perturbation theory. In this approach, the higher-order force tensors are calculated through a number of phonon decay channels obtained within the perturbative scheme taking care only of the primitive cell. We have been developing a technique for calculation of the phonon linewidth necessary to obtain the phonon lifetime. Then the lattice thermal conductivity is evaluated combining with additional harmonic-level of propeties. In this presentation, we show the behavior of lattice thermal conductivity in lower mantle minerals, and discuss the effects of pressure and temperature on their conductivities up to the deep

  7. Lattice thermal conductivity of nanograined half-Heusler solid solutions

    SciTech Connect

    Geng, Huiyuan Meng, Xianfu; Zhang, Hao; Zhang, Jian

    2014-05-19

    We report a phenomenological model of atomic weight, lattice constant, temperature, and grain size to calculate the high-temperature lattice thermal conductivity of nanograined solid solutions. The theoretical treatment developed here is reasonably consistent with the experimental results of n-type MNiSn and p-type MCoSb alloys, where M is the combination of Hf, Zr, and Ti. For disordered half-Heusler alloys with moderated grain sizes, we predict that the reduction in lattice thermal conductivity due to grain boundary scattering is independent of the scattering parameter, which characterizes the phonon scattering cross section of point defects. In addition, the lattice thermal conductivity falls off with temperature as T{sup –1∕2} around the Debye temperature.

  8. Lattice-matched heteroepitaxy of wide gap ternary compound semiconductors

    NASA Technical Reports Server (NTRS)

    Bachmann, Klaus J.

    1993-01-01

    A variety of applications are identified for heteroepitaxial structures of wide gap I-III-VI(sub 2) and II-IV-V(sub 2) semiconductors, and are assessed in comparison with ternary III-V alloys and other wide gap materials. Non-linear optical applications of the I-III-VI(sub 2) and II-IV-V(sub 2) compound heterostructures are discussed, which require the growth of thick epitaxial layers imposing stringent requirements on the conditions of heteroepitaxy. In particular, recent results concerning the MOCVD growth of ZnSi(x)Ge(1-x)P2 alloys lattice matching Si or GaP substrates are reviewed. Also, heterostructures of Cu(z)Ag(1-z)GaS2 alloys that lattice-match Si, Ge, GaP, or GaAs substrates are considered in the context of optoelectronic devices operating in the blue wavelength regime. Since under the conditions of MOCVD, metastable alloys of the II-IV-V(sub 2) compounds and group IV elements are realized, II-IV-V(sub 2) alloys may also serve as interlayers in the integration of silicon and germanium with exactly lattice-matched tetrahedrally coordinated compound semiconductors, e.g. ZnSi(x)Ge(1-x)P2.

  9. Lattice-matched heteroepitaxy of wide gap ternary compound semiconductors

    NASA Technical Reports Server (NTRS)

    Bachmann, Klaus J.

    1992-01-01

    A variety of applications are identified for heteroepitaxial structures of wide gap I-III-VI2 and II-IV-V2 semiconductors, and are assessed in comparison with ternary III-V alloys and other wide gap materials. Non-linear optical applications of the I-III-VI2 and II-IV-V2 compound heterostructures are discussed, which require the growth of thick epitaxial layers imposing stringent requirements on the conditions of heteroepitaxy. In particular, recent results concerning the MOCVD growth of ZnSi(x)Ge(1-x)P2 alloys lattice-matching Si or GaP substrates are reviewed. Also, heterostructures of Cu(z)Ag(1-z)GaS2 alloys that lattice-match Si, Ge, GaP or GaAs substrates are considered in the context of optoelectronic devices operating in the blue wavelength regime. Since under the conditions of MOCVD, metastable alloys of the II-IV-V2 compounds and group IV elements are realized, II-IV-V2 alloys may also serve as interlayers in the integration of silicon and germanium with exactly lattice-matched tetrahedrally coordinated compound semiconductors, e.g. ZnSi(x)Ge(1-x)P2.

  10. Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics

    NASA Astrophysics Data System (ADS)

    Davis, Bruce L.; Hussein, Mahmoud I.

    2011-12-01

    The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell) and the phononic crystal lattice (defined by a supercell) contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant), dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity.

  11. Stabilizing the thermal lattice Boltzmann method by spatial filtering

    NASA Astrophysics Data System (ADS)

    Gillissen, J. J. J.

    2016-10-01

    We propose to stabilize the thermal lattice Boltzmann method by filtering the second- and third-order moments of the collision operator. By means of the Chapman-Enskog expansion, we show that the additional numerical diffusivity diminishes in the low-wavnumber limit. To demonstrate the enhanced stability, we consider a three-dimensional thermal lattice Boltzmann system involving 33 discrete velocities. Filtering extends the linear stability of this thermal lattice Boltzmann method to 10-fold smaller transport coefficients. We further demonstrate that the filtering does not compromise the accuracy of the hydrodynamics by comparing simulation results to reference solutions for a number of standardized test cases, including natural convection in two dimensions.

  12. Stabilizing the thermal lattice Boltzmann method by spatial filtering.

    PubMed

    Gillissen, J J J

    2016-10-01

    We propose to stabilize the thermal lattice Boltzmann method by filtering the second- and third-order moments of the collision operator. By means of the Chapman-Enskog expansion, we show that the additional numerical diffusivity diminishes in the low-wavnumber limit. To demonstrate the enhanced stability, we consider a three-dimensional thermal lattice Boltzmann system involving 33 discrete velocities. Filtering extends the linear stability of this thermal lattice Boltzmann method to 10-fold smaller transport coefficients. We further demonstrate that the filtering does not compromise the accuracy of the hydrodynamics by comparing simulation results to reference solutions for a number of standardized test cases, including natural convection in two dimensions.

  13. Study a compound orthorhombic lattice pattern in dielectric barrier discharge

    NASA Astrophysics Data System (ADS)

    Wang, Hao; Dong, Lifang; Gao, Xing; Liu, Weibo; Wei, Lingyan; Pan, Yuyang

    2016-12-01

    The compound orthorhombic lattice pattern which is composed of the bright spot and the dim spot is observed for the first time in a dielectric barrier discharge system. It is found that the dim spot is located at the gravity center of the surrounding three bright spots. The discharge bifurcates from a square lattice, hexagon pattern to compound orthorhombic lattice pattern and finally changes to an irregular pattern. The phase diagram of the pattern types as a function of the applied voltage and the argon concentration is given. The spatio-temporal dynamics of the pattern is studied by the time correlation measurement and the high speed video camera images. Results show that the dim spot is formed by both volume discharge and surface discharge induced by the bright spot. The differences of plasma parameters between the bright spots and the dim spots obtained by optical emission spectroscopy verify that the dim spot is formed by both volume discharge and surface discharge. To better understand the mechanism of firing of the dim spots for the same conditions as in the first phase diagram, the phase diagram of the mechanism of firing of the dim spots as a function of the gas pressure and the argon concentration is given. The simulation of the electric fields of wall charges accumulated by bright spots further verifies that the bright spot has an effect on the formation of dim spot.

  14. Predicting lattice thermal conductivity with help from ab initio methods

    NASA Astrophysics Data System (ADS)

    Broido, David

    2015-03-01

    The lattice thermal conductivity is a fundamental transport parameter that determines the utility a material for specific thermal management applications. Materials with low thermal conductivity find applicability in thermoelectric cooling and energy harvesting. High thermal conductivity materials are urgently needed to help address the ever-growing heat dissipation problem in microelectronic devices. Predictive computational approaches can provide critical guidance in the search and development of new materials for such applications. Ab initio methods for calculating lattice thermal conductivity have demonstrated predictive capability, but while they are becoming increasingly efficient, they are still computationally expensive particularly for complex crystals with large unit cells . In this talk, I will review our work on first principles phonon transport for which the intrinsic lattice thermal conductivity is limited only by phonon-phonon scattering arising from anharmonicity. I will examine use of the phase space for anharmonic phonon scattering and the Grüneisen parameters as measures of the thermal conductivities for a range of materials and compare these to the widely used guidelines stemming from the theory of Liebfried and Schölmann. This research was supported primarily by the NSF under Grant CBET-1402949, and by the S3TEC, an Energy Frontier Research Center funded by the US DOE, office of Basic Energy Sciences under Award No. DE-SC0001299.

  15. Lattice thermal conductance of quantum wires with disorder

    NASA Astrophysics Data System (ADS)

    Vyhmeister, Erik; Hershfield, Selman

    We model the lattice thermal conductance in long quantum wires connected to two large heat baths at different temperatures in the harmonic approximation. The thermal conductance is computed with the Landauer formula for phonons, where it is related to the sum over all transmission probabilities for phonons through the wire. The net transmission probability is computed using a recursive Green function technique, which allows one to study long wires efficiently. We consider several different kinds of disorder to reduce the lattice thermal conductivity: periodic rectangular holes of varying sizes and shapes, periodic triangular holes, and narrow bands, averaged over randomness to account for variance in manufacturing. Depending on the model, the thermal conductance was reduced by 80 percent or more from the perfectly ordered wire case. Funded by NSF grant DMR-1461019.

  16. The S=1 Underscreened Anderson Lattice model for Uranium compounds

    NASA Astrophysics Data System (ADS)

    Thomas, C.; Simões, A. S. R.; Iglesias, J. R.; Lacroix, C.; Perkins, N. B.; Coqblin, B.

    2011-01-01

    Magnetic properties of uranium and neptunium compounds showing coexistence of the Kondo effect and ferromagnetic order are investigated within the degenerate Anderson Lattice Hamiltonian, describing a 5f2 electronic configuration with S = 1 spins. Through the Schrieffer-Wolff transformation, both an exchange Kondo interaction for the S = 1 f-spins and an effective f-band term are obtained, allowing to describe the coexistence of Kondo effect and ferromagnetic ordering and a weak delocalization of the 5f-electrons. We calculate the Kondo and Curie temperatures and we can account for the pressure dependence of the Curie temperature of UTe.

  17. Micro-architected Composite Lattices with Tunable Negative Thermal Expansions

    NASA Astrophysics Data System (ADS)

    Wang, Qiming

    Solid materials with minimum or negative thermal expansion (NTE) have broad applications, from dental fillings to thermal-sensitive precision instruments. Previous studies on NTE structures were mostly focused on theoretically design and 2D experimental demonstrations. Here, aided with multimaterial projection micro-stereolithography, we experimentally fabricate multi-material composite lattices that exhibit significant negative thermal expansion in three directions and over a large range of temperature variations. The negative thermal expansion is induced by the structural interaction of material components with distinct thermal expansion coefficients. The NTE performance can be tuned over a large range by varying the thermal expansion coefficient difference between constituent beams and geometrical arrangement. Our experimental results match qualitatively with a simple scaling law and quantitatively consistently with computational models.

  18. Method of simultaneous measurement of radiative and lattice thermal conductivity.

    NASA Technical Reports Server (NTRS)

    Schatz, J. F.; Simmons, G.

    1972-01-01

    A new technique of high-temperature thermal-conductivity measurement is described. A CO2 gas laser is used to generate a low-frequency temperature wave at one face of a small disk-shaped sample, and an infrared detector views the opposite face to detect the phase of the emerging radiation. A mathematical expression is derived which enables phase data at several frequencies to be used for the simultaneous determination of thermal diffusivity and mean extinction coefficient. Lattice and radiative thermal conductivities are then calculated. Test results for sintered aluminum oxide at temperatures from 530 to 1924 K are within the range of error of previously existing data.

  19. Method of simultaneous measurement of radiative and lattice thermal conductivity.

    NASA Technical Reports Server (NTRS)

    Schatz, J. F.; Simmons, G.

    1972-01-01

    A new technique of high-temperature thermal-conductivity measurement is described. A CO2 gas laser is used to generate a low-frequency temperature wave at one face of a small disk-shaped sample, and an infrared detector views the opposite face to detect the phase of the emerging radiation. A mathematical expression is derived which enables phase data at several frequencies to be used for the simultaneous determination of thermal diffusivity and mean extinction coefficient. Lattice and radiative thermal conductivities are then calculated. Test results for sintered aluminum oxide at temperatures from 530 to 1924 K are within the range of error of previously existing data.

  20. Lattice thermal conductivity of filled skutterudites: An anharmonicity perspective

    SciTech Connect

    Geng, Huiyuan Meng, Xianfu; Zhang, Hao; Zhang, Jian

    2014-10-28

    We report a phenomenological model to calculate the high-temperature lattice thermal conductivity of filled skutterudite antimonides. The model needs no phonon resonant scattering terms. Instead, we assume that umklapp processes dominate the high-temperature phonon scattering. In order to represent the anharmonicity introduced by the filling atom, we introduce a Gaussian term into the relaxation time of the umklapp process. The developed model agrees remarkably well with the experimental results of RE{sub f}Co{sub 4}Sb{sub 12} and RE{sub f}Fe{sub 4}Sb{sub 12} (RE = Yb, Ba, and Ca) alloys. To further test the validity of our model, we calculate the lattice thermal conductivity of nanostructured or multi-filled skutterudites. The calculation results are also in good agreement with experiment, increasing our confidence in the developed anharmonicity model.

  1. Coupling lattice Boltzmann model for simulation of thermal flows on standard lattices.

    PubMed

    Li, Q; Luo, K H; He, Y L; Gao, Y J; Tao, W Q

    2012-01-01

    In this paper, a coupling lattice Boltzmann (LB) model for simulating thermal flows on the standard two-dimensional nine-velocity (D2Q9) lattice is developed in the framework of the double-distribution-function (DDF) approach in which the viscous heat dissipation and compression work are considered. In the model, a density distribution function is used to simulate the flow field, while a total energy distribution function is employed to simulate the temperature field. The discrete equilibrium density and total energy distribution functions are obtained from the Hermite expansions of the corresponding continuous equilibrium distribution functions. The pressure given by the equation of state of perfect gases is recovered in the macroscopic momentum and energy equations. The coupling between the momentum and energy transports makes the model applicable for general thermal flows such as non-Boussinesq flows, while the existing DDF LB models on standard lattices are usually limited to Boussinesq flows in which the temperature variation is small. Meanwhile, the simple structure and general features of the DDF LB approach are retained. The model is tested by numerical simulations of thermal Couette flow, attenuation-driven acoustic streaming, and natural convection in a square cavity with small and large temperature differences. The numerical results are found to be in good agreement with the analytical solutions and/or other numerical results reported in the literature.

  2. Ultralow Lattice Thermal Conductivity of the Random Multilayer Structure with Lattice Imperfections.

    PubMed

    Chakraborty, Pranay; Cao, Lei; Wang, Yan

    2017-08-15

    Randomizing the layer thickness of superlattices (SL) can lead to localization of coherent phonons and thereby reduces the lattice thermal conductivity κ l . In this work, we propose strategies that can suppress incoherent phonon transport in the above random multilayer (RML) structure to further reduce κ l . Molecular dynamics simulations are conducted to investigate phonon heat conduction in SLs and RMLs with lattice imperfections. We found that interfacial species mixing enhances thermal transport across single interfaces and few-period SLs through the phonon "bridge" mechanism, while it substantially reduces the κ l of many-period SLs by breaking the phonon coherence. This is a clear manifestation of the transition from incoherent-phonon-dominated to coherent-phonon-dominated heat conduction in SLs when the number of interface increases. In contrast, interfacial species mixing always increases the κ l of RMLs owing to the dominance of incoherent phonons. Moreover, we found that doping a binary RML with impurities can reduce κ l significantly, especially when the impurity atom has an atomic mass lower or higher than both of the two base elements. This work reveals the critical effect of lattice imperfections on thermal transport in SLs and RMLs, and provides a unique strategy to hierachically suppress coherent and incoherent phonon transport concurrently.

  3. Application of the underscreened Kondo lattice model to neptunium compounds

    NASA Astrophysics Data System (ADS)

    Thomas, Christopher; da Rosa Simoes, Acirete S.; Iglesias, J. R.; Lacroix, C.; Coqublin, B.

    2012-12-01

    The coexistence of Kondo effect and ferromagnetic order has been observed in many uranium and neptunium compounds such as UTe or Np2PdGa3. This coexistence can be described within the underscreened Anderson lattice model with two f-electrons and S = 1 spins on each site. After performing the Schrieffer-Wolff transformation on this model, we have obtained an effective Hamiltonian with a f-band term in addition to the Kondo interaction for S = 1 spins. The results indicate a coexistence of Kondo effect and ferromagnetic order, with different relative values of the Kondo TK and Curie TC temperatures. We emphasize here especially the case TK < TC where there is a Kondo behavior below TC and a clear decrease of the magnetization below TK. Such a behavior has been observed in the magnetization curves of NpNiSi2 at low temperatures.

  4. Anisotropic lattice thermal conductivity in chiral tellurium from first principles

    SciTech Connect

    Peng, Hua; Kioussis, Nicholas; Stewart, Derek A.

    2015-12-21

    Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that results in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.

  5. Phase stability, mechanical properties and lattice thermal conductivity of Ti2(AlxSn1-x)C solid solutions: A DFT study

    NASA Astrophysics Data System (ADS)

    Wang, Xue-Fei; Ma, Jing-Jie; Jiao, Zhao-Yong

    2016-12-01

    The phase stability, mechanical properties and lattice thermal conductivity of the ternary layered ceramic Ti2(AlxSn1-x)C solid solutions are systematically investigated using the first-principles calculation. Present calculated results indicate that all the Ti2(AlxSn1-x)C solid solutions are thermodynamic and elastically stable and all these compounds are identified as brittle materials. The temperature dependence of lattice thermal conductivity and the minimum thermal conductivity of the Ti2(AlxSn1-x)C compounds are reported. Moreover, Debye temperature and melting point of these compounds are also obtained. Present results predict that all Ti2(AlxSn1-x)C compounds have a relative high melting point and Debye temperature, indicating that all Ti2(AlxSn1-x)C compounds possess a rather stiff lattice and good thermal conductivity.

  6. Antiferromagnetic Kondo lattice compound CePt3P.

    PubMed

    Chen, Jian; Wang, Zhen; Zheng, Shiyi; Feng, Chunmu; Dai, Jianhui; Xu, Zhu'an

    2017-02-03

    A new ternary platinum phosphide CePt3P was synthesized and characterized by means of magnetic, thermodynamic and transport measurements. The compound crystallizes in an antiperovskite tetragonal structure similar to that in the canonical family of platinum-based superconductors APt3P (A = Sr, Ca, La) and closely related to the noncentrosymmetric heavy fermion superconductor CePt3Si. In contrast to all the superconducting counterparts, however, no superconductivity is observed in CePt3P down to 0.5 K. Instead, CePt3P displays a coexistence of antiferromagnetic ordering, Kondo effect and crystalline electric field effect. A field-induced spin-flop transition is observed below the magnetic ordering temperature TN1 of 3.0 K while the Kondo temperature is of similar magnitude as TN1. The obtained Sommerfeld coefficient of electronic specific heat is γCe = 86 mJ/mol·K(2) indicating that CePt3P is a moderately correlated antiferromagnetic Kondo lattice compound.

  7. Antiferromagnetic Kondo lattice compound CePt3P

    PubMed Central

    Chen, Jian; Wang, Zhen; Zheng, Shiyi; Feng, Chunmu; Dai, Jianhui; Xu, Zhu’an

    2017-01-01

    A new ternary platinum phosphide CePt3P was synthesized and characterized by means of magnetic, thermodynamic and transport measurements. The compound crystallizes in an antiperovskite tetragonal structure similar to that in the canonical family of platinum-based superconductors APt3P (A = Sr, Ca, La) and closely related to the noncentrosymmetric heavy fermion superconductor CePt3Si. In contrast to all the superconducting counterparts, however, no superconductivity is observed in CePt3P down to 0.5 K. Instead, CePt3P displays a coexistence of antiferromagnetic ordering, Kondo effect and crystalline electric field effect. A field-induced spin-flop transition is observed below the magnetic ordering temperature TN1 of 3.0 K while the Kondo temperature is of similar magnitude as TN1. The obtained Sommerfeld coefficient of electronic specific heat is γCe = 86 mJ/mol·K2 indicating that CePt3P is a moderately correlated antiferromagnetic Kondo lattice compound. PMID:28157184

  8. Local lattice distortions and thermal transport in perovskite manganites

    SciTech Connect

    Cohn, J.L.; Neumeier, J.J.; Popoviciu, C.P.; McClellan, K.J.; Leventouri, T.

    1997-10-01

    Measurements of thermal conductivity versus temperature and magnetic field are reported for perovskite manganites that exhibit ferromagnetic (FM), charge-ordering (CO), antiferromagnetic, and/or structural phase transitions. The data reveal a dominant lattice contribution to the heat conductivity with {kappa}{approximately}1{minus}2 W/mK near room temperature. The rather low values, implying a phonon mean free path on the order of a lattice spacing, are shown to correlate with static local distortions of the MnO{sub 6} octahedra. Modifications of the local structure are responsible for abrupt anomalies in the zero-field {kappa} at the FM, CO, and structural transitions, and for colossal magnetothermal resistance near the FM transition. {copyright} {ital 1997} {ital The American Physical Society}

  9. THERMAL DECOMPOSITION OF URANIUM COMPOUNDS

    DOEpatents

    Magel, T.T.; Brewer, L.

    1959-02-10

    A method is presented of preparing uranium metal of high purity consisting contacting impure U metal with halogen vapor at between 450 and 550 C to form uranium halide vapor, contacting the uranium halide vapor in the presence of H/sub 2/ with a refractory surface at about 1400 C to thermally decompose the uranium halides and deposit molten U on the refractory surface and collecting the molten U dripping from the surface. The entire operation is carried on at a sub-atmospheric pressure of below 1 mm mercury.

  10. Thermal analysis of some antidiabetic pharmaceutical compounds.

    PubMed

    Attia, Ali Kamal; Ibrahim, Magda Mohamed; El-Ries, Mohamed Abdel-Nabi

    2013-01-01

    Thermal behavior of some antidiabetic drugs such as pioglitazone hydrochloride (PTZ), rosiglitazone maleate (RGZ), glibenclamide (GBD) and glimepiride (GMP) has been studied. Thermogravimetric analysis (TGA), derivative thermogravimetry (DTG) and differential thermal analysis (DTA) techniques were used to study the thermal behavior of the drugs under investigation. Thermal analysis technique was used to obtain quality control parameters such as melting point 193.13 °C, 122.42 °C, 173.75 °C and 208 °C for PTZ, RGZ, GBD and GMP, respectively. The values of melting point of gave satisfactory results in comparison to that obtained by using the official method. Non-isothermal methods were employed to determine the activation energy values of the first stage of thermal decomposition. Comparison of the activation energy values suggests the following sequence of thermal stability: GMP > GBD > RGZ > PTZ. The results obtained are useful for the identification of these compounds and permitted interpretations concerning their thermal decomposition. Thermal stability of pharmaceutical compounds can be studied and compared by using thermal analysis techniques.

  11. Biodegradable compounds: Rheological, mechanical and thermal properties

    NASA Astrophysics Data System (ADS)

    Nobile, Maria Rossella; Lucia, G.; Santella, M.; Malinconico, M.; Cerruti, P.; Pantani, R.

    2015-12-01

    Recently great attention from industry has been focused on biodegradable polyesters derived from renewable resources. In particular, PLA has attracted great interest due to its high strength and high modulus and a good biocompatibility, however its brittleness and low heat distortion temperature (HDT) restrict its wide application. On the other hand, Poly(butylene succinate) (PBS) is a biodegradable polymer with a low tensile modulus but characterized by a high flexibility, excellent impact strength, good thermal and chemical resistance. In this work the two aliphatic biodegradable polyesters PBS and PLA were selected with the aim to obtain a biodegradable material for the industry of plastic cups and plates. PBS was also blended with a thermoplastic starch. Talc was also added to the compounds because of its low cost and its effectiveness in increasing the modulus and the HDT of polymers. The compounds were obtained by melt compounding in a single screw extruder and the rheological, mechanical and thermal properties were investigated. The properties of the two compounds were compared and it was found that the values of the tensile modulus and elongation at break measured for the PBS/PLA/Talc compound make it interesting for the production of disposable plates and cups. In terms of thermal resistance the compounds have HDTs high enough to contain hot food or beverages. The PLA/PBS/Talc compound can be, then, considered as biodegradable substitute for polystyrene for the production of disposable plates and cups for hot food and beverages.

  12. Lattice thermal conductivity of borophene from first principle calculation

    PubMed Central

    Xiao, Huaping; Cao, Wei; Ouyang, Tao; Guo, Sumei; He, Chaoyu; Zhong, Jianxin

    2017-01-01

    The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community. PMID:28374853

  13. Lattice thermal conductivity of borophene from first principle calculation

    NASA Astrophysics Data System (ADS)

    Xiao, Huaping; Cao, Wei; Ouyang, Tao; Guo, Sumei; He, Chaoyu; Zhong, Jianxin

    2017-04-01

    The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community.

  14. The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings: Models and Experiments

    NASA Technical Reports Server (NTRS)

    Zhu, Dongming; Spuckler, Charles M.

    2010-01-01

    The lattice and radiation conductivity of ZrO2-Y2O3 thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the coating apparent thermal conductivity to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature, coating material scattering, and absorption properties. High temperature scattering and absorption of the coating systems can be also derived based on the testing results using the modeling approach. A comparison has been made for the gray and nongray coating models in the plasma-sprayed thermal barrier coatings. The model prediction is found to have a good agreement with experimental observations.

  15. The Coulombic Lattice Potential of Ionic Compounds: The Cubic Perovskites.

    ERIC Educational Resources Information Center

    Francisco, E.; And Others

    1988-01-01

    Presents coulombic models representing the particles of a system by point charges interacting through Coulomb's law to explain coulombic lattice potential. Uses rubidium manganese trifluoride as an example of cubic perovskite structure. Discusses the effects on cluster properties. (CW)

  16. The Coulombic Lattice Potential of Ionic Compounds: The Cubic Perovskites.

    ERIC Educational Resources Information Center

    Francisco, E.; And Others

    1988-01-01

    Presents coulombic models representing the particles of a system by point charges interacting through Coulomb's law to explain coulombic lattice potential. Uses rubidium manganese trifluoride as an example of cubic perovskite structure. Discusses the effects on cluster properties. (CW)

  17. Demystifying umklapp vs normal scattering in lattice thermal conductivity

    NASA Astrophysics Data System (ADS)

    Maznev, A. A.; Wright, O. B.

    2014-11-01

    We discuss the textbook presentation of the concept of umklapp vs normal phonon-phonon scattering processes in the context of lattice thermal conductivity. A simplistic picture, in which the "momentum conservation" in a normal process leads to the conservation of the heat flux, is only valid within the single-velocity Debye model of phonon dispersion. Outside this model, the simple "momentum conservation" argument is demonstrably inaccurate and leads to conceptual confusion. Whether or not an individual scattering event changes the direction of the energy flow is determined by the phonon group velocity, which, unlike the quasimomentum, is a uniquely defined quantity independent of the choice of the primitive cell in reciprocal space. Furthermore, the statement that normal processes do not lead to a finite thermal conductivity when umklapp processes are absent is a statistical statement that applies to a phonon distribution rather than to individual scattering events. It is also important to understand that once umklapp processes are present, both normal and umklapp processes contribute to thermal resistance. A nuanced explanation of the subject would help avoid confusion of the student and establish a connection with cutting edge research.

  18. Nondiffusive lattice thermal transport in Si-Ge alloy nanowires

    NASA Astrophysics Data System (ADS)

    Upadhyaya, M.; Aksamija, Z.

    2016-11-01

    We present a calculation of the lattice thermal conductivity of Si-Ge nanowires (NWs), based on solving the Boltzmann transport equation by the Monte Carlo method of sampling the phonon mean free paths. We augment the previous work with the full phonon dispersion and a partially diffuse momentum-dependent specularity model for boundary roughness scattering. We find that phonon flights are comprised of a mix of long free flights over several μ m interrupted by bursts of short flights, resulting in a heavy-tailed distribution of flight lengths, typically encountered in Lévy walk dynamics. Consequently, phonon transport in Si-Ge NWs is neither entirely ballistic nor diffusive; instead, it falls into an intermediate regime called superdiffusion where thermal conductivity scales with the length of the NW as κ ∝Lα with the exponent of length dependence α ≈0.33 over a broad range of wire lengths 10 nm thermal conductivity in Si-Ge alloy NWs is length dependent up to 10 μ m and therefore can be tuned for thermoelectric applications.

  19. Lattice thermal conduction in ultra-thin nanocomposites

    NASA Astrophysics Data System (ADS)

    Thomas, Iorwerth O.; Srivastava, G. P.

    2016-06-01

    We have studied the lattice thermal conductivity of Si/Ge periodic nanocomposites (superlattice, nanowire, and nanodot structures) of sample sizes in the range of 30 nm-30 μm, periodicities 1.1 nm and 2.2 nm, with reasonably dirty interfaces, and n-type doping concentration in the range of 1023-1026 m-3. Our calculations employ a judicious combination of ab initio and physically sound semi-empirical methods for detailed calculations of estimates of phonon scattering rates due to anharmonicity and interface formation. Based upon our results we conclude that the formation of ultra-thin nanocomposites in any of the three structures is capable of reducing the conductivity below the alloy limit. This can be explained as a result of combination of the sample length dependence, the on-set of mini-Umklapp three-phonon processes, mass mixing at the interfaces between Si and Ge regions, and the sample doping level.

  20. Bidirectional negative differential thermal resistance phenomenon and its physical mechanism in the Frenkel-Kontorova lattices

    SciTech Connect

    Jianqiang, Zhang; Linru, Nie Chongyang, Chen; Xinyu, Zhang

    2016-07-15

    Thermal conduction of the Frenkel-Kontorova (FK) lattices with interfacial coupling is investigated numerically. The results indicate that: (i) For appropriate lattice periods, as the system is symmetric, a bidirectional negative differential thermal resistance (NDTR) phenomenon will appear. If the system is asymmetric, the bidirectional NDTR is gradually converted into an unidirectional NDTR. (ii) The bidirectional NDTR phenomenon effect also depends on the period of the FK lattice as the other parameters remains unchanged. With the increment of the lattice period, the bidirectional NDTR will gradually disappear. (iii) From a stochastic dynamics point of view, thermal transport properties of the system are determined by the competition between the two types of thermal conduction: one comes from the collusion between atoms, the other is due to the elastic coupling between atoms. For the smaller lattice periods, the former type of thermal conduction occupies the dominating position and the NDTR effect will appear.

  1. Thermal multicomponent lattice Boltzmann model for catalytic reactive flows.

    PubMed

    Kang, Jinfen; Prasianakis, Nikolaos I; Mantzaras, John

    2014-06-01

    Catalytic reactions are of great interest in many applications related to power generation, fuel reforming and pollutant abatement, as well as in various biochemical processes. A recently proposed lattice Boltzmann model for thermal binary-mixture gas flows [J. Kang, N. I. Prasianakis, and J. Mantzaras, Phys. Rev. E. 87, 053304 (2013)] is revisited and extended for the simulation of multispecies flows with catalytic reactions. The resulting model can handle flows with large temperature and concentration gradients. The developed model is presented in detail and validated against a finite volume Navier-Stokes solver in the case of channel-flow methane catalytic combustion. The surface chemistry is treated with a one-step global reaction for the catalytic total oxidation of methane on platinum. In order to take into account thermal effects, the catalytic boundary condition of S. Arcidiacono, J. Mantzaras, and I. V. Karlin [Phys. Rev. E 78, 046711 (2008)] is adapted to account for temperature variations. Speed of sound simulations further demonstrate the physical integrity and unique features of the model.

  2. Multifunctional MOFs through CO2 fixation: a metamagnetic kagome lattice with uniaxial zero thermal expansion and reversible guest sorption.

    PubMed

    Keene, Tony D; Murphy, Michael J; Price, Jason R; Sciortino, Natasha F; Southon, Peter D; Kepert, Cameron J

    2014-10-21

    The properties of atmospheric CO2 fixation, metamagnetism, reversible guest adsorption and zero thermal expansion have been combined in a single robust MOF, [Cu3(bpac)3(CO3)2](ClO4)2·H2O (·H2O). This compound is a ditopically-bridged copper carbonate kagome lattice where desolvation of the MOF allows subtle tuning of the metamagnetic and uniaxial ZTE behaviour.

  3. Compound Refractive Lenses for Thermal Neutron Applications

    SciTech Connect

    Gary, Charles K.

    2013-11-12

    This project designed and built compound refractive lenses (CRLs) that are able to focus, collimate and image using thermal neutrons. Neutrons are difficult to manipulate compared to visible light or even x rays; however, CRLs can provide a powerful tool for focusing, collimating and imaging neutrons. Previous neutron CRLs were limited to long focal lengths, small fields of view and poor resolution due to the materials available and manufacturing techniques. By demonstrating a fabrication method that can produce accurate, small features, we have already dramatically improved the focal length of thermal neutron CRLs, and the manufacture of Fresnel lens CRLs that greatly increases the collection area, and thus efficiency, of neutron CRLs. Unlike a single lens, a compound lens is a row of N lenslets that combine to produce an N-fold increase in the refraction of neutrons. While CRLs can be made from a variety of materials, we have chosen to mold Teflon lenses. Teflon has excellent neutron refraction, yet can be molded into nearly arbitrary shapes. We designed, fabricated and tested Teflon CRLs for neutrons. We demonstrated imaging at wavelengths as short as 1.26 ? with large fields of view and achieved resolution finer than 250 μm which is better than has been previously shown. We have also determined designs for Fresnel CRLs that will greatly improve performance.

  4. Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

    NASA Astrophysics Data System (ADS)

    Lindsay, L.; Broido, D. A.; Carrete, Jesús; Mingo, Natalio; Reinecke, T. L.

    2015-03-01

    The lattice thermal conductivities (κ) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compounds with relatively small mass ratios, such as MgO, show an increase in κ with P , consistent with measurements. Conversely, compounds with large mass ratios that create significant frequency gaps between acoustic and optic phonons (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing κ with increasing P , a behavior that cannot be understood using simple theories of κ. This anomalous P dependence of κ arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with small mass ratios. This work demonstrates the power of first-principles methods for thermal properties and advances a broad paradigm for understanding thermal transport in nonmetals.

  5. Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

    DOE PAGES

    Lindsay, Lucas R; Broido, David A.; Carrete, Jesus; ...

    2015-03-27

    The lattice thermal conductivities (k) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compound materials with relatively small mass ratios, such as MgO, show an increase in k with P, consistent with measurements. Conversely, compounds with large mass ratios (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing with increasing P, a behavior that cannot be understood using simple theories of k. This anomalous P dependence of k arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with smallmore » mass ratios. We find this work demonstrates the power of first principles methods for thermal properties and advances the understanding of thermal transport in non-metals.« less

  6. Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

    SciTech Connect

    Lindsay, Lucas R; Broido, David A.; Carrete, Jesus; Mingo, Natalio; Reinecke, Tom L.

    2015-03-27

    The lattice thermal conductivities (k) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compound materials with relatively small mass ratios, such as MgO, show an increase in k with P, consistent with measurements. Conversely, compounds with large mass ratios (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing with increasing P, a behavior that cannot be understood using simple theories of k. This anomalous P dependence of k arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with small mass ratios. We find this work demonstrates the power of first principles methods for thermal properties and advances the understanding of thermal transport in non-metals.

  7. Lattice dynamics and thermal transport in multiferroic CuCrO2

    NASA Astrophysics Data System (ADS)

    Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; Said, Ayman; Ehlers, Georg; Abernathy, Douglas L.; Huq, Ashfia; Kirkham, Melanie; Zhou, Haidong; Delaire, Olivier

    2017-02-01

    Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Néel temperature for long-range antiferromagnetic order, TN≃24 K . Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.

  8. Adaptive bimaterial lattices to mitigate thermal expansion mismatch stresses in satellite structures

    NASA Astrophysics Data System (ADS)

    Toropova, Marina M.; Steeves, Craig A.

    2015-08-01

    Earth-orbiting satellites regularly pass from sunlight to shade and back; these transitions are typically accompanied by significant temperature changes. When adjoining parts of a satellite that are made of different materials are subjected to large temperature changes, thermal mismatch stresses arise that are a function of the temperature change and the difference in coefficients of thermal expansion (CTEs) between the two materials. These thermal stresses are linked to undesirable deformation and, through long-term cycling, fatigue and failure of the structure. This paper describes a type of anisotropic lattice that can serve as a stress-free adaptor between two materials, eliminating thermal mismatch stresses and their concomitant consequences. The lattices consist of planar nonidentical anisotropic bimaterial cells, each designed based on a virtual triangle. Physically the cells consist of a triangle made of material with higher CTE surrounded by a hexagon made of material with lower CTE. Different skew angles of the hexagon make a particular cell and the whole lattice anisotropic. The cells can be designed and combined in a lattice in such a way that one edge of the lattice has CTE that coincides with the CTE of the first part of the structure (substrate 1), while the other edge of the lattice has CTE equal to the CTE of the second part of the structure (substrate 2). If all joints between the parts of each cell, neighbouring cells, and the lattice and the substrates are pinned, the whole structure will be free of thermal stresses. This paper will discuss the fundamental principles governing such lattices, their refinement for special circumstances, and opportunities for improving the structural performance of the lattices. This will be presented coupled to a rational strategy for lattice design.

  9. Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions

    DOE PAGES

    Miller, Samuel A.; Gorai, Prashun; Ortiz, Brenden R.; ...

    2017-01-06

    High-throughput, low-cost, and accurate predictions of thermal properties of new materials would be beneficial in fields ranging from thermal barrier coatings and thermoelectrics to integrated circuits. To date, computational efforts for predicting lattice thermal conductivity (κL) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κL by fitting density functional theory calculations to experimental data. Experimental values for κL come from new measurements on SrIn2O4, Ba2SnO4, Cu2ZnSiTe4, MoTe2, Ba3In2O6, Cu3TaTe4, SnO, and InI as well as 55 compounds from across the published literature. Here, to capturemore » the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict κL within a factor of 1.5 of the experimental value across 4 orders of magnitude in κL values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.« less

  10. A New Thermal Lattice Boltzmann Formulation for Modeling Thermal Transport in Complex Heterogeneous Media

    NASA Astrophysics Data System (ADS)

    Karani, H.; Huber, C.

    2014-12-01

    Modeling heat transfer in porous media has numerous industrial and biological applications. Natural porous structures which can be found in many geological and biological systems are complex and generally heterogeneous over a wide range of length scales. The ability of multicomponent media to transfer heat at the continuum scale depends directly on the transport of heat through interfaces between the different constituents. Therefore constraining heat and also mass balance at a macroscopic level depends on the development of quantitative models that account for the processes occurring at smaller scales. Consequently, one needs to deal with several temporal and spatial scales which makes modeling of transport phenomena a complicated task. In the present study, we first investigate thermal transport in natural heterogeneous structures at the discrete scale. We introduce a new and simple lattice Boltzmann formulation which handles conjugate thermal boundary conditions at interfaces between two phases/components. Verification of the present interface treatment on benchmark problems confirms the accuracy and simplicity of the proposed approach. The model's implementation is independent of the interface geometry and provides a powerful method to model thermal transport in heterogeneous media with random microstructures. Because we are ultimately interested in developing macroscale (homogenized) conservation laws for heterogeneous media, we introduce a macroscopic thermal model based on variable-order (VO) time and space derivatives. The proposed thermal model maps the heterogeneities in temporal and spatial scales into the order of the fractional derivative, which allows us to steer away from a classical diffusion equation for complex heterogeneous media. We then verify the VO thermal model for benchmark problems and discuss the possible links between values of VO derivatives in the new conservation equation and microstructure through spatial correlation functions.

  11. First-principles study of lattice thermal conductivity of Td-WTe2

    NASA Astrophysics Data System (ADS)

    Liu, Gang; Sun, Hong Yi; Zhou, Jian; Li, Qing Fang; Wan, Xian-Gang

    2016-03-01

    The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations based on the simple Klemens model and an iterative self-consistent method. Both methods show that lattice thermal conductivity is anisotropic, with the highest value in the (001) plane, and lowest one along the c-axis at 300 K. The calculated average thermal conductivity of WTe2 is in agreement with the experimental measurement. The size dependent thermal conductivity shows that nanostructuring of WTe2 can possibly further decrease the lattice thermal conductivity, which can improve the thermoelectric efficiency. Such extremely low thermal conductivity, even much lower than WSe2, makes WTe2 having many potential applications in thermal insulation and thermoelectric materials.

  12. Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculations.

    PubMed

    Liu, Gang; Wang, Haifeng; Gao, Yan; Zhou, Jian; Wang, Hui

    2017-01-25

    Borophene (boron sheet) as a new type of two-dimensional (2D) material was grown successfully recently. Unfortunately, the structural stability of freestanding borophene is still an open issue. Theoretical research has found that full hydrogenation can remove such instability, and the product is called borophane. In this paper, using first-principles calculations we investigate the lattice dynamics and thermal transport properties of borophane. The intrinsic lattice thermal conductivity and the relaxation time of borophane are investigated by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations. We find that the intrinsic lattice thermal conductivity of borophane is anisotropic, as the higher value (along the zigzag direction) is about two times of the lower one (along the armchair direction). The contributions of phonon branches to the lattice thermal conductivities along different directions are evaluated. It is found that both the anisotropy of thermal conductivity and the different phonon branches which dominate the thermal transport along different directions are decided by the group velocity and the relaxation time of phonons with very low frequency. In addition, the size dependence of thermal conductivity is investigated using cumulative thermal conductivity. The underlying physical mechanisms of these unique properties are also discussed in this paper.

  13. Thermal resistances of solder-boss/potting compound combinations

    NASA Technical Reports Server (NTRS)

    Veilleux, E. D.

    1968-01-01

    Formulas, which can be used as a design tool, are derived to calculate the thermal resistance of solder-boss/potting compound combinations, for different depths of a solder boss, in electronic cordwood modules. Since the solder boss is the heat source, its shape and position will affect the thermal resistance of the surrounding potting compound.

  14. Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  15. Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe

    NASA Astrophysics Data System (ADS)

    Dong, Zhihua; Li, Wei; Chen, Dengfu; Schönecker, Stephan; Long, Mujun; Vitos, Levente

    2017-02-01

    Using an efficient first-principles computational scheme for paramagnetic body-centered cubic (bcc) and face-centered cubic (fcc) Fe, we investigate the impact of thermal longitudinal spin fluctuations (LSFs) on the thermal lattice expansion. The equilibrium physical parameters are derived from the self-consistent Helmholtz free energy, in which the LSFs are considered within the adiabatic approximation and the anharmonic lattice vibration effect is included using the Debye-Grüneisen model taking into account the interplay between thermal, magnetic, and elastic degrees of freedom. Thermal LSFs are energetically more favorable in the fcc phase than in the bcc one giving a sizable contribution to the linear thermal expansion of γ -Fe. The present scheme leads to accurate temperature-dependent equilibrium Wigner-Seitz radius, bulk modulus, and Debye temperature within the stability fields of the two phases and demonstrates the importance of thermal spin fluctuations in paramagnetic Fe.

  16. Lattice dynamics and thermal conductivity of calcium fluoride via first-principles investigation

    NASA Astrophysics Data System (ADS)

    Qi, Yuan-Yuan; Zhang, Tian; Cheng, Yan; Chen, Xiang-Rong; Wei, Dong-Qing; Cai, Ling-Cang

    2016-03-01

    The lattice thermal conductivity of CaF2 is accurately computed from a first-principles theoretical approach based on an iterative solution of the Boltzmann transport equation. The second- and third-order interatomic force constants are generated from a real-space finite-difference supercell approach. Then, the force constants for both the second- and third-order potential interactions are used to calculate the lattice thermal conductivity and related physical quantities of CaF2 at temperatures ranging from 30 K to 1500 K. The obtained lattice thermal conductivity 8.6 W/(m.K) for CaF2 at room temperature agrees better with the experimental value than other theoretical data, demonstrating the promise of this parameter-free approach in providing precise descriptions of the lattice thermal conductivity of materials. The obtained dielectric parameters and phonon spectrum of CaF2 accord well with available data. Meanwhile, the temperature dependence curves of the lattice thermal conductivity, heat capacity, and phonon mean free path are presented.

  17. A modified double distribution lattice Boltzmann model for axisymmetric thermal flow

    NASA Astrophysics Data System (ADS)

    Wang, Zuo; Liu, Yan; Wang, Heng; Zhang, Jiazhong

    2017-04-01

    In this paper, a double distribution lattice Boltzmann model for axisymmetric thermal flow is proposed. In the model, the flow field is solved by a multi-relaxation-time lattice Boltzmann scheme while the temperature field by a newly proposed lattice-kinetic-based Boltzmann scheme. Chapman-Enskog analysis demonstrates that the axisymmetric energy equation in the cylindrical coordinate system can be recovered by the present lattice-kinetic-based Boltzmann scheme for temperature field. Numerical tests, including the thermal Hagen-Poiseuille flow and natural convection in a vertical annulus, have been carried out, and the results predicted by the present model agree well with the existing numerical data. Furthermore, the present model shows better numerical stability than the existing model.

  18. Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

    DOE PAGES

    Kelly, B.G.; Loether, A.; DiChiara, A. D.; ...

    2017-04-20

    An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

  19. Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

    NASA Astrophysics Data System (ADS)

    Kelly, B. G.; Loether, A. B.; DiChiara, A. D.; Henning, R. W.; DeCamp, M. F.; Unruh, K. M.

    2017-09-01

    An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. The observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

  20. Spatial localization and thermal rectification in inhomogeneously deformed lattices

    NASA Astrophysics Data System (ADS)

    Savin, Alexander V.; Kivshar, Yuri S.

    2017-08-01

    We reveal that inhomogeneous deformations (stretching, compression, twisting, or bending) of anharmonic lattices can lead to a local change of the coupling coefficients and induce the energy localization of high-frequency phonon modes. We consider a linear chain of particles interacting via the Lennard-Jones potentials under the action of a constant external force, and demonstrate that high-frequency oscillations can be localized at the edge of the inhomogeneously deformed chain. We also show stable propagation of an acoustic soliton in such chains that only changes its velocity due to the deformations. Additionally, we demonstrate that this mechanism is responsible for the formation of spatially localized phonon states in twisted graphene nanoribbons and the topological Möbius-like graphene structures through stretching of the valent bonds between carbon atoms. We argue that these anharmonic effects can be employed for rectification and control of heat flows in stretched lattices at the nanoscale.

  1. Role of lone-pair electrons in producing minimum thermal conductivity in nitrogen-group chalcogenide compounds.

    PubMed

    Skoug, Eric J; Morelli, Donald T

    2011-12-02

    Fully dense crystalline solids with extremely low lattice thermal conductivity (κ(L)) are of practical importance for applications including thermoelectric energy conversion and thermal barrier coatings. Here we show that lone-pair electrons can give rise to minimum κ(L) in chalcogenide compounds that contain a nominally trivalent group VA element. Electrostatic repulsion between the lone-pair electrons and neighboring chalcogen ions creates anharmonicity in the lattice, the strength of which is determined by the morphology of the lone-pair orbital and the coordination number of the group VA atom.

  2. Electron-phonon scattering effect on the lattice thermal conductivity of silicon nanostructures.

    PubMed

    Fu, Bo; Tang, Guihua; Li, Yifei

    2017-09-13

    Nanostructuring technology has been widely employed to reduce the thermal conductivity of thermoelectric materials because of the strong phonon-boundary scattering. Optimizing the carrier concentration can not only improve the electrical properties, but also affect the lattice thermal conductivity significantly due to the electron-phonon scattering. The lattice thermal conductivity of silicon nanostructures considering electron-phonon scattering is investigated for comparing the lattice thermal conductivity reductions resulting from nanostructuring technology and the carrier concentration optimization. We performed frequency-dependent simulations of thermal transport systematically in nanowires, solid thin films and nanoporous thin films by solving the phonon Boltzmann transport equation using the discrete ordinate method. All the phonon properties are based on the first-principles calculations. The results show that the lattice thermal conductivity reduction due to the electron-phonon scattering decreases as the feature size of nanostructures goes down and could be ignored at low feature sizes (50 nm for n-type nanowires and 20 nm for p-type nanowires and n-type solid thin films) or a high porosity (0.6 for n-type 500 nm-thick nanoporous thin films) even when the carrier concentration is as high as 10(21) cm(-3). Similarly, the size effect due to the phonon-boundary scattering also becomes less significant with the increase of carrier concentration. The findings provide a fundamental understanding of electron and phonon transports in nanostructures, which is important for the optimization of nanostructured thermoelectric materials.

  3. Bismuth nanowires with very low lattice thermal conductivity as revealed by the 3ω method.

    PubMed

    Holtzman, A; Shapira, E; Selzer, Y

    2012-12-14

    Thermoelectric materials transform temperature gradients to voltages and vise versa. Despite their many advantages, devices based on thermoelectric materials are used today only in a few applications, due to their low efficiency, which is described by the figure of merit ZT. Theoretical studies predict that scaling down these materials to the nanometric scale should enhance their efficiency partially due to a decrease in their lattice thermal conductivity. In this work we determine for the first time the lattice thermal conductivity of 40 nm bismuth (Bi) nanowires (NWs), i.e. NWs with a diameter comparable to the Fermi wavelength of charge carriers in this material. We find a surprisingly low lattice thermal conductivity of 0.13 ± 0.05 W K(-1) m(-1) at 77 K. A quantitative argument, which takes into account several unique properties of Bi, is given to explain this unusual finding.

  4. Thermal transport in dimerized harmonic lattices: Exact solution, crossover behavior, and extended reservoirs

    NASA Astrophysics Data System (ADS)

    Chien, Chih-Chun; Kouachi, Said; Velizhanin, Kirill A.; Dubi, Yonatan; Zwolak, Michael

    2017-01-01

    We present a method for calculating analytically the thermal conductance of a classical harmonic lattice with both alternating masses and nearest-neighbor couplings when placed between individual Langevin reservoirs at different temperatures. The method utilizes recent advances in analytic diagonalization techniques for certain classes of tridiagonal matrices. It recovers the results from a previous method that was applicable for alternating on-site parameters only, and extends the applicability to realistic systems in which masses and couplings alternate simultaneously. With this analytic result in hand, we show that the thermal conductance is highly sensitive to the modulation of the couplings. This is due to the existence of topologically induced edge modes at the lattice-reservoir interface and is also a reflection of the symmetries of the lattice. We make a connection to a recent work that demonstrates thermal transport is analogous to chemical reaction rates in solution given by Kramers' theory [Velizhanin et al., Sci. Rep. 5, 17506 (2015)], 10.1038/srep17506. In particular, we show that the turnover behavior in the presence of edge modes prevents calculations based on single-site reservoirs from coming close to the natural—or intrinsic—conductance of the lattice. Obtaining the correct value of the intrinsic conductance through simulation of even a small lattice where ballistic effects are important requires quite large extended reservoir regions. Our results thus offer a route for both the design and proper simulation of thermal conductance of nanoscale devices.

  5. Thermal transport in dimerized harmonic lattices: Exact solution, crossover behavior, and extended reservoirs.

    PubMed

    Chien, Chih-Chun; Kouachi, Said; Velizhanin, Kirill A; Dubi, Yonatan; Zwolak, Michael

    2017-01-01

    We present a method for calculating analytically the thermal conductance of a classical harmonic lattice with both alternating masses and nearest-neighbor couplings when placed between individual Langevin reservoirs at different temperatures. The method utilizes recent advances in analytic diagonalization techniques for certain classes of tridiagonal matrices. It recovers the results from a previous method that was applicable for alternating on-site parameters only, and extends the applicability to realistic systems in which masses and couplings alternate simultaneously. With this analytic result in hand, we show that the thermal conductance is highly sensitive to the modulation of the couplings. This is due to the existence of topologically induced edge modes at the lattice-reservoir interface and is also a reflection of the symmetries of the lattice. We make a connection to a recent work that demonstrates thermal transport is analogous to chemical reaction rates in solution given by Kramers' theory [Velizhanin et al., Sci. Rep. 5, 17506 (2015)]2045-232210.1038/srep17506. In particular, we show that the turnover behavior in the presence of edge modes prevents calculations based on single-site reservoirs from coming close to the natural-or intrinsic-conductance of the lattice. Obtaining the correct value of the intrinsic conductance through simulation of even a small lattice where ballistic effects are important requires quite large extended reservoir regions. Our results thus offer a route for both the design and proper simulation of thermal conductance of nanoscale devices.

  6. Lattice dynamics and thermal conductivity of cesium chloride via first-principles investigation

    NASA Astrophysics Data System (ADS)

    He, Cui; Hu, Cui-E.; Zhang, Tian; Qi, Yuan-Yuan; Chen, Xiang-Rong

    2017-03-01

    The lattice thermal conductivity of CsCl crystal is theoretically investigated from a first-principles theoretical approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the harmonic and anharmonic interatomic force constants. Phonon frequencies, velocities, and specific heat capacity as well as anharmonic properties are then obtained and applied to calculate the bulk thermal conductivity of CsCl crystal at the temperatures ranging from 20 K to 700 K. The calculated lattice thermal conductivity 1.14 W/mK of CsCl at room temperature agrees well with the experimental value, demonstrating that this parameter-free approach can provide a good description for the thermal transport of this material. The RTA and iterative solution of BTE are both presented. Our results show that both methods can obtain the thermal conductivity successfully.

  7. Atomistic origin of the reduced lattice thermal conductivity of silicon nanotubes

    NASA Astrophysics Data System (ADS)

    Zhang, Liang; He, Yan; Ouyang, Gang

    2017-06-01

    Understanding the effect of edge relaxation in nanotubes (NTs) with two kinds of surfaces has been of central importance in the exploration thermal transportation properties for their applications in thermoelectric energy harvesting and heat management in nanoelectronics. In order to pursue a quantitative description of thermal transportation of SiNTs, we propose a theoretical model to deal with the lattice thermal conductivity by taking into account the sandwiched configurations based on the atomic-bond-relaxation correlation mechanism. It is found that the lattice thermal conductivity can be effectively tuned by different types of surface effect in Si nanostructures. As comparable to the Si nanowires and nanofilms, the SiNTs have the lowest thermal conductivity under identical conditions.

  8. Clathrate Ba8Au16P30: the "gold standard" for lattice thermal conductivity.

    PubMed

    Fulmer, James; Lebedev, Oleg I; Roddatis, Vladimir V; Kaseman, Derrick C; Sen, Sabyasachi; Dolyniuk, Juli-Anna; Lee, Kathleen; Olenev, Andrei V; Kovnir, Kirill

    2013-08-21

    A novel clathrate phase, Ba8Au16P30, was synthesized from its elements. High-resolution powder X-ray diffraction and transmission electron microscopy were used to establish the crystal structure of the new compound. Ba8Au16P30 crystallizes in an orthorhombic superstructure of clathrate-I featuring a complete separation of gold and phosphorus atoms over different crystallographic positions, similar to the Cu-containing analogue, Ba8Cu16P30. Barium cations are trapped inside the large polyhedral cages of the gold-phosphorus tetrahedral framework. X-ray diffraction indicated that one out of 15 crystallographically independent phosphorus atoms appears to be three-coordinate. Probing the local structure and chemical bonding of phosphorus atoms with (31)P solid-state NMR spectroscopy confirmed the three-coordinate nature of one of the phosphorus atomic positions. High-resolution high-angle annular dark-field scanning transmission electron microscopy indicated that the clathrate Ba8Au16P30 is well-ordered on the atomic scale, although numerous twinning and intergrowth defects as well as antiphase boundaries were detected. The presence of such defects results in the pseudo-body-centered-cubic diffraction patterns observed in single-crystal X-ray diffraction experiments. NMR and resistivity characterization of Ba8Au16P30 indicated paramagnetic metallic properties with a room-temperature resistivity of 1.7 mΩ cm. Ba8Au16P30 exhibits a low total thermal conductivity (0.62 W m(-1) K(-1)) and an unprecedentedly low lattice thermal conductivity (0.18 W m(-1) K(-1)) at room temperature. The values of the thermal conductivity for Ba8Au16P30 are significantly lower than the typical values reported for solid crystalline compounds. We attribute such low thermal conductivity values to the presence of a large number of heavy atoms (Au) in the framework and the formation of multiple twinning interfaces and antiphase defects, which are effective scatterers of heat-carrying phonons.

  9. Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

    SciTech Connect

    Aghababaei, Ramin Anciaux, Guillaume; Molinari, Jean-François

    2014-11-10

    The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phonon-crystalline boundaries scattering and its effect on the overall lattice thermal conductivity of crystalline bodies. Various types of crystalline boundaries such as stacking faults, twins, and grain boundaries have been considered in FCC crystalline structures. Accordingly, the specularity coefficient has been determined for different boundaries as the probability of the specular scattering across boundaries. Our results show that in the presence of internal boundaries, the lattice thermal conductivity can be characterized by two parameters: (1) boundary spacing and (2) boundary excess free volume. We show that the inverse of the lattice thermal conductivity depends linearly on a non-dimensional quantity which is the ratio of boundary excess free volume over boundary spacing. This shows that phonon scattering across crystalline boundaries is mainly a geometrically favorable process rather than an energetic one. Using the kinetic theory of phonon transport, we present a simple analytical model which can be used to evaluate the lattice thermal conductivity of nano-crystalline materials where the ratio can be considered as an average density of excess free volume. While this study is focused on FCC crystalline materials, where inter-atomic potentials and corresponding defect structures have been well studied in the past, the results would be quantitatively applicable for semiconductors in which heat transport is mainly due to phonon transport.

  10. Elastic and Thermal Properties of Silicon Compounds from First-Principles Calculations

    NASA Astrophysics Data System (ADS)

    Hou, Haijun; Zhu, H. J.; Cheng, W. H.; Xie, L. H.

    2016-07-01

    The structural and elastic properties of V-Si (V3Si, VSi2, V5Si3, and V6Si5) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grüneisen parameter, and Debye temperature of V-Si compounds have been calculated.

  11. Impact of Lone-Pair Electrons on Thermal Conductivity in CuSbS2 Compound

    NASA Astrophysics Data System (ADS)

    Du, Baoli; Zhang, Ruizhi; Chen, Kan; Reece, Michael; Material research institute Team

    Compounds with intrinsically low lattice thermal conductivity are of practical importance for thermoelectric energy conversion. Recent studies suggest that s2 lone pair orbital electrons are a key contributing factor to the anomalously low lattice thermal conductivity of chalcogenide compounds that contain a nominally trivalent group VA element. CuSbS2 has an orthorhombic structure with space group Pnma. The pyramidal SbS5 units are separated by CuS4 tetrahedron so that the base of the square pyramidal units are aligned to face one another, thus directing the Sb lone pair electron density into the void separating the SbS5 units. Different from tetrahedrite, all the Cu atoms are bonded in the CuS4 tetrahedron. So, it has a perfect structure to study the influence of electron lone pair on thermal conductivity without the impact from trigonal coordinated Cu. In this work, the trivalent transition metal atom Fe and IIIA atom Ga without lone-pair electrons were chosen to substitute Sb in CuSbS2. The changes in the bonding environment by foreign atoms and their influences on the thermal properties have been studied and correlated. Marie Curie International Incoming Fellowship of the European Community Human Potential Program under Contract No. PIIF-GA-2013-622847.

  12. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    SciTech Connect

    Omar, M.S.

    2012-11-15

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.

  13. Series-expansion thermal tensor network approach for quantum lattice models

    NASA Astrophysics Data System (ADS)

    Chen, Bin-Bin; Liu, Yun-Jing; Chen, Ziyu; Li, Wei

    2017-04-01

    We propose a series-expansion thermal tensor network (SETTN) approach for efficient simulations of quantum lattice models. This continuous-time SETTN method is based on the numerically exact Taylor series expansion of the equilibrium density operator e-β H (with H the total Hamiltonian and β the imaginary time), and is thus Trotter-error free. We discover, through simulating XXZ spin chain and square-lattice quantum Ising models, that not only the Hamiltonian H , but also its powers Hn, can be efficiently expressed as matrix product operators, which enables us to calculate with high precision the equilibrium and dynamical properties of quantum lattice models at finite temperatures. Our SETTN method provides an alternative to conventional Trotter-Suzuki renormalization-group (RG) approaches, and achieves a very high standard of thermal RG simulations in terms of accuracy and flexibility.

  14. Topological magnon bands and unconventional thermal Hall effect on the frustrated honeycomb and bilayer triangular lattice

    NASA Astrophysics Data System (ADS)

    Owerre, S. A.

    2017-09-01

    In the conventional ferromagnetic systems, topological magnon bands and thermal Hall effect are due to the Dzyaloshinskii-Moriya interaction (DMI). In principle, however, the DMI is either negligible or it is not allowed by symmetry in some quantum magnets. Therefore, we expect that topological magnon features will not be present in those systems. In addition, quantum magnets on the triangular-lattice are not expected to possess topological features as the DMI or spin-chirality cancels out due to equal and opposite contributions from adjacent triangles. Here, however, we predict that the isomorphic frustrated honeycomb-lattice and bilayer triangular-lattice antiferromagnetic system will exhibit topological magnon bands and topological thermal Hall effect in the absence of an intrinsic DMI. These unconventional topological magnon features are present as a result of magnetic-field-induced non-coplanar spin configurations with nonzero scalar spin chirality. The relevance of the results to realistic bilayer triangular antiferromagnetic materials are discussed.

  15. Hydration-reduced lattice thermal conductivity of olivine in Earth's upper mantle.

    PubMed

    Chang, Yun-Yuan; Hsieh, Wen-Pin; Tan, Eh; Chen, Jiuhua

    2017-04-18

    Earth's water cycle enables the incorporation of water (hydration) in mantle minerals that can influence the physical properties of the mantle. Lattice thermal conductivity of mantle minerals is critical for controlling the temperature profile and dynamics of the mantle and subducting slabs. However, the effect of hydration on lattice thermal conductivity remains poorly understood and has often been assumed to be negligible. Here we have precisely measured the lattice thermal conductivity of hydrous San Carlos olivine (Mg0.9Fe0.1)2SiO4 (Fo90) up to 15 gigapascals using an ultrafast optical pump-probe technique. The thermal conductivity of hydrous Fo90 with ∼7,000 wt ppm water is significantly suppressed at pressures above ∼5 gigapascals, and is approximately 2 times smaller than the nominally anhydrous Fo90 at mantle transition zone pressures, demonstrating the critical influence of hydration on the lattice thermal conductivity of olivine in this region. Modeling the thermal structure of a subducting slab with our results shows that the hydration-reduced thermal conductivity in hydrated oceanic crust further decreases the temperature at the cold, dry center of the subducting slab. Therefore, the olivine-wadsleyite transformation rate in the slab with hydrated oceanic crust is much slower than that with dry oceanic crust after the slab sinks into the transition zone, extending the metastable olivine to a greater depth. The hydration-reduced thermal conductivity could enable hydrous minerals to survive in deeper mantle and enhance water transportation to the transition zone.

  16. Thermally activated defects in a two-dimensional lattice of Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Schweikhard, Volker; Tung, Shihkuang; Cornell, Eric

    2007-06-01

    We present a study of thermally activated phase defects in a two-dimensional (2d) Josephson junction array of Bose-Einstein condensates (BECs), created by adiabatically loading a pre-formed BEC into a 2d optical lattice. Each lattice site contains thousands of condensed atoms, so that the phase of each condensate is well-defined. Nearest-neighbor tunneling provides a Josephson coupling J which acts to keep the condensates' relative phases locked. A cloud of uncondensed atoms, in thermal equilibrium with the condensate array at a temperature T, on the other hand induces thermal fluctuations of the condensate phases. By varying the optical lattice depth we tune the Josephson coupling in the vicinity of the thermal energy, and thus induce a crossover between a phase-locked array for J>T and a disordered array for Jlattice on a timescale fast for the defects to heal, thus converting them to vortices and solitons in the reconnected condensate. The physics of this system is closely related to the Kosterlitz-Thouless transition observed in 2d superfluids and superconducting Josephson junction arrays.

  17. Understanding Nanostructuring Processes in Thermoelectrics and Their Effects on Lattice Thermal Conductivity.

    PubMed

    Wu, Di; Zhao, Li-Dong; Zheng, Fengshan; Jin, Lei; Kanatzidis, Mercouri G; He, Jiaqing

    2016-04-13

    Cooling rates of molten PbTe-CdTe compositions play a determinant role in defining the nanoscale precipitate size distribution and the corresponding number densities, resulting in distinct trends of lattice thermal conductivity evolution with varying CdTe fractions.

  18. Mode dependent lattice thermal conductivity of single layer graphene

    SciTech Connect

    Wei, Zhiyong; Yang, Juekuan; Bi, Kedong; Chen, Yunfei

    2014-10-21

    Molecular dynamics simulation is performed to extract the phonon dispersion and phonon lifetime of single layer graphene. The mode dependent thermal conductivity is calculated from the phonon kinetic theory. The predicted thermal conductivity at room temperature exhibits important quantum effects due to the high Debye temperature of graphene. But the quantum effects are reduced significantly when the simulated temperature is as high as 1000 K. Our calculations show that out-of-plane modes contribute about 41.1% to the total thermal conductivity at room temperature. The relative contribution of out-of-plane modes has a little decrease with the increase of temperature. Contact with substrate can reduce both the total thermal conductivity of graphene and the relative contribution of out-of-plane modes, in agreement with previous experiments and theories. Increasing the coupling strength between graphene and substrate can further reduce the relative contribution of out-of-plane modes. The present investigations also show that the relative contribution of different mode phonons is not sensitive to the grain size of graphene. The obtained phonon relaxation time provides useful insight for understanding the phonon mean free path and the size effects in graphene.

  19. Lattice thermal expansion and anisotropic displacements in -sulfur from diffraction experiments and first-principles theory.

    PubMed

    George, Janine; Deringer, Volker L; Wang, Ai; Müller, Paul; Englert, Ulli; Dronskowski, Richard

    2016-12-21

    Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to quantify the thermal motion of atoms in crystals. ADPs are commonly derived from diffraction experiments, but recent developments have also enabled their first-principles prediction using periodic density-functional theory (DFT). Here, we combine experiments and dispersion-corrected DFT to quantify lattice thermal expansion and ADPs in crystalline α-sulfur (S8), a prototypical elemental solid that is controlled by the interplay of covalent and van der Waals interactions. We begin by reporting on single-crystal and powder X-ray diffraction measurements that provide new and improved reference data from 10 K up to room temperature. We then use several popular dispersion-corrected DFT methods to predict vibrational and thermal properties of α-sulfur, including the anisotropic lattice thermal expansion. Hereafter, ADPs are derived in the commonly used harmonic approximation (in the computed zero-Kelvin structure) and also in the quasi-harmonic approximation (QHA) which takes the predicted lattice thermal expansion into account. At the PPBE+D3(BJ) level, the QHA leads to excellent agreement with experiments. Finally, more general implications of this study for theory and experiment are discussed.

  20. Iodine doping effects on the lattice thermal conductivity of oxidized polyacetylene nanofibers

    SciTech Connect

    Bi, Kedong E-mail: kedongbi@seu.edu.cn; Weathers, Annie; Pettes, Michael T.; Shi, Li E-mail: kedongbi@seu.edu.cn; Matsushita, Satoshi; Akagi, Kazuo; Goh, Munju

    2013-11-21

    Thermal transport in oxidized polyacetylene (PA) nanofibers with diameters in the range between 74 and 126 nm is measured with the use of a suspended micro heater device. With the error due to both radiation and contact thermal resistance corrected via a differential measurement procedure, the obtained thermal conductivity of oxidized PA nanofibers varies in the range between 0.84 and 1.24 W m{sup −1} K{sup −1} near room temperature, and decreases by 40%–70% after iodine doping. It is also found that the thermal conductivity of oxidized PA nanofibers increases with temperature between 100 and 350 K. Because of exposure to oxygen during sample preparation, the PA nanofibers are oxidized to be electrically insulating before and after iodine doping. The measurement results reveal that iodine doping can result in enhanced lattice disorder and reduced lattice thermal conductivity of PA nanofibers. If the oxidation issue can be addressed via further research to increase the electrical conductivity via doping, the observed suppressed lattice thermal conductivity in doped polymer nanofibers can be useful for the development of such conducting polymer nanostructures for thermoelectric energy conversion.

  1. Effect of lattice mismatch on phonon transmission and interface thermal conductance across dissimilar material interfaces

    NASA Astrophysics Data System (ADS)

    Li, Xiaobo; Yang, Ronggui

    2012-08-01

    When phonons transport across a material interface, they experience reflection, transmission, and mode conversion, which results in a local temperature jump at the interface and thus dramatically changes the thermal conductivity of nanostructured materials. Phonon transmission across lattice-matched interfaces has been studied extensively in recent years with the atomistic Green's function (AGF) approach, which usually uses one unit cell to represent the cross section along the interface. However, modeling phonon transmission across realistic material interfaces is much more challenging because realistic interfaces are usually lattice-mismatched ones with atomic reconstruction, defects, and species mixing, which demands a larger cross-sectional area for the AGF simulation. In this paper, an integrated molecular dynamics (MD) and AGF approach is developed to study the phonon transmission across lattice-mismatched interfaces. MD simulation is used to simulate atomic reconstruction close to the interface. The recursive AGF approach is then employed to calculate frequency-dependent phonon transmission across lattice-mismatched interfaces with defects and species mixing, which addresses the numerical challenge in calculating phonon transmission for a relatively large cross-sectional area with reduced computational cost. The study of the relaxed interface formed from two semi-infinite bulk materials shows that lattice mismatch increases the lattice disorder and decreases the adhesion energy, which in turn lowers phonon transmission and reduces the interface thermal conductance across lattice-mismatched interfaces. Low-frequency phonons can be significantly scattered by increasing the defect size across the interface, while high-frequency phonons can be scattered almost completely (phonon transmission < 0.1) across an alloyed layer as thin as 2.27 nm. The effect of lattice mismatch on phonon transmission becomes smaller for interfaces with defects and species mixing. The

  2. Thermal diode from two-dimensional asymmetrical Ising lattices.

    PubMed

    Wang, Lei; Li, Baowen

    2011-06-01

    Two-dimensional asymmetrical Ising models consisting of two weakly coupled dissimilar segments, coupled to heat baths with different temperatures at the two ends, are studied by Monte Carlo simulations. The heat rectifying effect, namely asymmetric heat conduction, is clearly observed. The underlying mechanisms are the different temperature dependencies of thermal conductivity κ at two dissimilar segments and the match (mismatch) of flipping frequencies of the interface spins.

  3. Lattice thermal conductivity of multi-component alloys

    SciTech Connect

    Caro, Magdalena; Béland, Laurent K.; Samolyuk, German D.; Stoller, Roger E.; Caro, Alfredo

    2015-06-12

    High entropy alloys (HEA) have unique properties including the potential to be radiation tolerant. These materials with extreme disorder could resist damage because disorder, stabilized by entropy, is the equilibrium thermodynamic state. Disorder also reduces electron and phonon conductivity keeping the damage energy longer at the deposition locations, eventually favoring defect recombination. In the short time-scales related to thermal spikes induced by collision cascades, phonons become the relevant energy carrier. In this paper, we perform a systematic study of phonon thermal conductivity in multiple component solid solutions represented by Lennard-Jones (LJ) potentials. We explore the conditions that minimize phonon mean free path via extreme alloy complexity, by varying the composition and the elements (differing in mass, atomic radii, and cohesive energy). We show that alloy complexity can be tailored to modify the scattering mechanisms that control energy transport in the phonon subsystem. Finally, our analysis provides a qualitative guidance for the selection criteria used in the design of HEA alloys with low phonon thermal conductivity.

  4. Lattice thermal conductivity of multi-component alloys

    DOE PAGES

    Caro, Magdalena; Béland, Laurent K.; Samolyuk, German D.; ...

    2015-06-12

    High entropy alloys (HEA) have unique properties including the potential to be radiation tolerant. These materials with extreme disorder could resist damage because disorder, stabilized by entropy, is the equilibrium thermodynamic state. Disorder also reduces electron and phonon conductivity keeping the damage energy longer at the deposition locations, eventually favoring defect recombination. In the short time-scales related to thermal spikes induced by collision cascades, phonons become the relevant energy carrier. In this paper, we perform a systematic study of phonon thermal conductivity in multiple component solid solutions represented by Lennard-Jones (LJ) potentials. We explore the conditions that minimize phonon meanmore » free path via extreme alloy complexity, by varying the composition and the elements (differing in mass, atomic radii, and cohesive energy). We show that alloy complexity can be tailored to modify the scattering mechanisms that control energy transport in the phonon subsystem. Finally, our analysis provides a qualitative guidance for the selection criteria used in the design of HEA alloys with low phonon thermal conductivity.« less

  5. The Thermal Decomposition of Some Organic Lead Compounds

    DTIC Science & Technology

    1957-11-01

    5» Results 4 6. Discussion of Results 5 6.1 The Lead Salts of Aliphatic Aoids 5 6.2 The Lead Compounds of Aromatic Acids 7 6.3 Thermal...aliphatic carboxylic acids decompose to lead oxide in one stage which, in air, is largely oxidative in character. The compounds of the aromatic hydroxy... acids , however, first yield intermediate basio compounds of varying stability and these ultimately decompose to lead oxide at high temperatures

  6. Lattice thermal conductivity of MgO at conditions of Earth's interior.

    PubMed

    Tang, Xiaoli; Dong, Jianjun

    2010-03-09

    Thermal conductivity of the Earth's lower mantle greatly impacts the mantle convection style and affects the heat conduction from the core to the mantle. Direct laboratory measurement of thermal conductivity of mantle minerals remains a technical challenge at the pressure-temperature (P-T) conditions relevant to the lower mantle, and previously estimated values are extrapolated from low P-T data based on simple empirical thermal transport models. By using a numerical technique that combines first-principles electronic structure theory and Peierls-Boltzmann transport theory, we predict the lattice thermal conductivity of MgO, previously used to estimate the thermal conductivity in the Earth, at conditions from ambient to the core-mantle boundary (CMB). We show that our first-principles technique provides a realistic model for the P-T dependence of lattice thermal conductivity of MgO at conditions from ambient to the CMB, and we propose thermal conductivity profiles of MgO in the lower mantle based on geotherm models. The calculated conductivity increases from 15 -20 W/K-m at the 670 km seismic discontinuity to 40 -50 W/K-m at the CMB. This large depth variation in calculated thermal conductivity should be included in models of mantle convection, which has been traditionally studied based on the assumption of constant conductivity.

  7. Lattice thermal conductivity of MgO at conditions of Earth’s interior

    PubMed Central

    Tang, Xiaoli; Dong, Jianjun

    2010-01-01

    Thermal conductivity of the Earth’s lower mantle greatly impacts the mantle convection style and affects the heat conduction from the core to the mantle. Direct laboratory measurement of thermal conductivity of mantle minerals remains a technical challenge at the pressure-temperature (P-T) conditions relevant to the lower mantle, and previously estimated values are extrapolated from low P-T data based on simple empirical thermal transport models. By using a numerical technique that combines first-principles electronic structure theory and Peierls–Boltzmann transport theory, we predict the lattice thermal conductivity of MgO, previously used to estimate the thermal conductivity in the Earth, at conditions from ambient to the core-mantle boundary (CMB). We show that our first-principles technique provides a realistic model for the P-T dependence of lattice thermal conductivity of MgO at conditions from ambient to the CMB, and we propose thermal conductivity profiles of MgO in the lower mantle based on geotherm models. The calculated conductivity increases from 15 –20 W/K-m at the 670 km seismic discontinuity to 40 –50 W/K-m at the CMB. This large depth variation in calculated thermal conductivity should be included in models of mantle convection, which has been traditionally studied based on the assumption of constant conductivity. PMID:20176973

  8. Reduced thermal conductivity in niobium-doped calcium-manganate compounds for thermoelectric applications

    SciTech Connect

    Graff, Ayelet; Amouyal, Yaron

    2014-11-03

    Reduction of thermal conductivity is essential for obtaining high energy conversion efficiency in thermoelectric materials. We report on significant reduction of thermal conductivity in niobium-doped CaO(CaMnO{sub 3}){sub m} compounds for thermoelectric energy harvesting due to introduction of extra CaO-planes in the CaMnO{sub 3}-base material. We measure the thermal conductivities of the different compounds applying the laser flash analysis at temperatures between 300 and 1000 K, and observe a remarkable reduction in thermal conductivity with increasing CaO-planar density, from a value of 3.7 W·m{sup −1}K{sup −1} for m = ∞ down to 1.5 W·m{sup −1}K{sup −1} for m = 1 at 400 K. This apparent correlation between thermal conductivity and CaO-planar density is elucidated in terms of boundary phonon scattering, providing us with a practical way to manipulate lattice thermal conductivity via microstructural modifications.

  9. Thermal properties of CaMo O4 : Lattice dynamics and synchrotron powder diffraction studies

    NASA Astrophysics Data System (ADS)

    Senyshyn, A.; Kraus, H.; Mikhailik, V. B.; Vasylechko, L.; Knapp, M.

    2006-01-01

    The structure of calcium molybdate was studied by means of synchrotron based high-resolution powder diffraction methods in the temperature range 12-300K . The scheelite structure type was confirmed for CaMoO4 in the temperature region investigated and no structural anomalies were observed. Thermal expansion coefficients extracted from the thermal dependencies of the cell sizes are found to be in good agreement with the predictions from our lattice dynamics calculations that form the background for microscopic interpretation of the experimental data. From the analyses of experimental results and the calculated thermal expansion coefficients, elastic constants, phonon density of states, heat capacities, entropy, and Grüneisen parameters it is concluded that a quasiharmonic lattice dynamics approach provides a good description of these properties for CaMoO4 at temperatures below 800K .

  10. Observation of a magnetic field dependence of the lattice thermal conductivity

    NASA Astrophysics Data System (ADS)

    Jin, Hyungyu; Restrepo, Oscar; Antolin, Nikolas; Windl, Wolfgang; Barnes, Stewart; Heremans, Joseph

    2014-03-01

    Can phonons respond to magnetic fields? From the simple point of view of the classical lattice vibrations, there is no clue that phonons possess any magnetic characteristics. Here, we report for the first time that the lattice thermal conductivity can show a response to an external magnetic field in a non-magnetic semiconductor crystal. We observe a magnetic field dependence of the lattice thermal conductivity in a high quality 2x1015 Te doped single crystal of InSb. The electronic contribution is over 106 times smaller than the lattice. The effect is observed in the temperature regime where the Umklapp processes start appearing, and still mainly involve phonons with long mean free paths. A special thermal design is employed to obtain a high accuracy heat flux measurement. Detailed experimental procedures and results are presented along with a brief discussion about possible origins of the effect. HJ and JPH are supported by AFOSR MURI ``Cryogenic Peltier Cooling'' Contract #FA9550-10-1-0533; ODR and WW are supported by the Center for Emergent Materials, an NSF MRSEC at The Ohio State University (Grant DMR-0820414).

  11. Ab initio Thermal Transport in Compound Semiconductors

    DTIC Science & Technology

    2013-04-02

    Appendix). Important phonon scattering processes of the type acoustic + acoustic ↔ optic ( aao ) are completely forbidden by energy conservation due to the...with increasing temperature than κpure for AlAs and AlSb due to stronger aao scattering in AlP as optic phonons are increasingly thermally populated. At...than typical acoustic phonons. Since aao and ooo scattering channels are completely forbidden by energy conservation, aoo scattering provides the only

  12. Anisotropic lattice thermal diffusivity in olivines and pyroxenes to high temperatures

    NASA Astrophysics Data System (ADS)

    Harrell, Michael Damian

    The anisotropic lattice thermal diffusivity of three olivines (Fo 0, Fo78, and Fo91), one orthopyroxene (En 91), and one clinopyroxene (Di72He9Jd3Cr 3Ts12) have been measured via impulsive stimulated light scattering, permitting the calculation of their lattice thermal diffusivity tensors to high temperatures. For Fo0 olivine, measurements extend from room temperature to 600°C, for Fo78 to 900°C, and for Fo91 to 1000°C, all in steps of 100°C. The orthopyroxene also was taken in steps to 1000°C, while the clinopyroxene was measured at room temperature. A limited set of room-temperature measurements to 5 GPa on a fourth olivine (Fo89) is also included. Diffusivities have been combined with calculations of density and specific heat to determine the lattice thermal conductivity tensors. An earlier theory that explains the observed behavior in terms of a positive lower bound on the phonon mean free path is discussed, and the data are used to constrain a model of thermal conductivity at high temperature. The relative contributions of optic and acoustic modes are evaluated from analysis of published dispersion curves. Five conclusions are reached: First, the anisotropy of lattice thermal conductivity remains essentially unchanged over the observed range of temperatures, indicating that anisotropy remains significant under upper-mantle conditions, and, in regions displaying preferred alignment, may account for observed lateral variations in the geotherm. Second, thermal conductivity departs significantly from earlier predictions of its temperature dependence; this may be understood in terms of a phonon mean free path that cannot diminish below 1.75 times the mean interatomic spacing. Third, for olivine, the optic modes have group velocities that are approximately one-third those of the acoustic modes, and do not dominate lattice conduction despite their greater number. Fourth, impurity scattering is significant along the olivine Fe-Mg solid solution series, but is not

  13. Ferromagnetic behavior of the Kondo lattice compound Np2PtGa3

    NASA Astrophysics Data System (ADS)

    Tran, V. H.; Griveau, J.-C.; Eloirdi, R.; Colineau, E.

    2014-02-01

    Here we report on a study of the ternary Np2PtGa3 compound. The x-ray-powder diffraction analysis reveals that the compound crystallizes in the orthorhombic CeCu2-type crystal structure (space group Imma) with lattice parameters a =0.4409(2) nm, b =0.7077(3) nm, and c =0.7683(3) nm at room temperature. The measurements of dc magnetization, specific heat, and electron transport properties in the temperature range 1.7-300 K and in magnetic fields up to 9 T imply that this intermetallic compound belongs to a class of ferromagnetic Kondo systems. The Curie temperature of TC˜ 26 K is determined from the magnetization and specific-heat data. An enhanced coefficient of the electronic specific heat γ = 180 mJ/(mol at. Np K2) and a -lnT dependence of the electrical resistivity indicate the presence of a Kondo effect, which can be described in terms of the S =1 underscreened Kondo-lattice model. The estimated Kondo temperature TK˜24 K, Hall mobility of ˜16.8 cm2/V s, and effective mass of ˜83me are consistent with an assumption that the heavy-fermion state develops in Np2PtGa3 at low temperatures. We compare the observed properties of Np2PtGa3 to that found in Np2PdGa3 and discuss their difference in regard to change in the exchange interaction between the conduction and localized 5f electrons. We have used the Fermi wave vector kF to evaluate the Rudermann-Kittel-Kasuya-Yosida (RKKY) exchange. Based on experimental data of the (U, Np)2(Pd,Pt)Ga3 compounds we suggest that the evolution of the magnetic ground states in these actinide compounds can be explained within the RKKY formalism.

  14. Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF

    DOE PAGES

    Lindsay, Lucas R.

    2016-11-08

    Engineered isotope variation is a pathway toward modulating lattice thermal conductivity (κ) of a material through changes in phonon-isotope scattering. The effects of isotope variation on intrinsic thermal resistance is little explored, as varying isotopes have relatively small differences in mass and thus do not affect bulk phonon dispersions. However, for light elements isotope mass variation can be relatively large (e.g., hydrogen and deuterium). Using a first principles Peierls-Boltzmann transport equation approach the effects of isotope variance on lattice thermal transport in ultra-low-mass compound materials LiH and LiF are characterized. The isotope mass variance modifies the intrinsic thermal resistance viamore » modulation of acoustic and optic phonon frequencies, while phonon-isotope scattering from mass disorder plays only a minor role. This leads to some unusual cases where values of isotopically pure systems (6LiH, 7Li2H and 6LiF) are lower than the values from their counterparts with naturally occurring isotopes and phonon-isotope scattering. However, these differences are relatively small. The effects of temperature-driven lattice expansion on phonon dispersions and calculated κ are also discussed. This work provides insight into lattice thermal conductivity modulation with mass variation and the interplay of intrinsic phonon-phonon and phonon-isotope scattering in interesting light atom systems.« less

  15. Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF

    SciTech Connect

    Lindsay, Lucas R.

    2016-11-08

    Engineered isotope variation is a pathway toward modulating lattice thermal conductivity (κ) of a material through changes in phonon-isotope scattering. The effects of isotope variation on intrinsic thermal resistance is little explored, as varying isotopes have relatively small differences in mass and thus do not affect bulk phonon dispersions. However, for light elements isotope mass variation can be relatively large (e.g., hydrogen and deuterium). Using a first principles Peierls-Boltzmann transport equation approach the effects of isotope variance on lattice thermal transport in ultra-low-mass compound materials LiH and LiF are characterized. The isotope mass variance modifies the intrinsic thermal resistance via modulation of acoustic and optic phonon frequencies, while phonon-isotope scattering from mass disorder plays only a minor role. This leads to some unusual cases where values of isotopically pure systems (6LiH, 7Li2H and 6LiF) are lower than the values from their counterparts with naturally occurring isotopes and phonon-isotope scattering. However, these differences are relatively small. The effects of temperature-driven lattice expansion on phonon dispersions and calculated κ are also discussed. This work provides insight into lattice thermal conductivity modulation with mass variation and the interplay of intrinsic phonon-phonon and phonon-isotope scattering in interesting light atom systems.

  16. Positron spectroscopy of point defects in the skyrmion-lattice compound MnSi

    PubMed Central

    Reiner, Markus; Bauer, Andreas; Leitner, Michael; Gigl, Thomas; Anwand, Wolfgang; Butterling, Maik; Wagner, Andreas; Kudejova, Petra; Pfleiderer, Christian; Hugenschmidt, Christoph

    2016-01-01

    Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there are, quite generally, no reliable microscopic probes to establish the nature and concentration of lattice defects such as voids, dislocations and different species of point defects on the level relevant to the length and energy scales inherent to these new forms of order. Here we report an experimental study of the archetypical skyrmion-lattice compound MnSi, where we relate the characteristic types of point defects and their concentration to the magnetic properties by combining different types of positron spectroscopy with ab-initio calculations and bulk measurements. We find that Mn antisite disorder broadens the magnetic phase transitions and lowers their critical temperatures, whereas the skyrmion lattice phase forms for all samples studied underlining the robustness of this topologically non-trivial state. Taken together, this demonstrates the unprecedented sensitivity of positron spectroscopy in studies of new forms of electronic order. PMID:27388948

  17. Positron spectroscopy of point defects in the skyrmion-lattice compound MnSi

    NASA Astrophysics Data System (ADS)

    Reiner, Markus; Bauer, Andreas; Leitner, Michael; Gigl, Thomas; Anwand, Wolfgang; Butterling, Maik; Wagner, Andreas; Kudejova, Petra; Pfleiderer, Christian; Hugenschmidt, Christoph

    2016-07-01

    Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there are, quite generally, no reliable microscopic probes to establish the nature and concentration of lattice defects such as voids, dislocations and different species of point defects on the level relevant to the length and energy scales inherent to these new forms of order. Here we report an experimental study of the archetypical skyrmion-lattice compound MnSi, where we relate the characteristic types of point defects and their concentration to the magnetic properties by combining different types of positron spectroscopy with ab-initio calculations and bulk measurements. We find that Mn antisite disorder broadens the magnetic phase transitions and lowers their critical temperatures, whereas the skyrmion lattice phase forms for all samples studied underlining the robustness of this topologically non-trivial state. Taken together, this demonstrates the unprecedented sensitivity of positron spectroscopy in studies of new forms of electronic order.

  18. Thermal rectification in one-dimensional mass-graded lattices with an on-site potential

    NASA Astrophysics Data System (ADS)

    Romero-Bastida, M.; Ramírez-Jarquín, Marcelino

    2017-01-01

    In this work we perform a systematic analysis of various structural parameters that have influence on the thermal rectification effect, i.e. asymmetrical heat flow, and the negative differential thermal resistance present in a one-dimensional anharmonic lattice with mass gradient and coupled to a substrate potential. For two different mass profiles (linear and exponential) we compute the thermal conductivity as a function of the system size and determined that its value, computed with the system coupled to the substrate potential, is lower than the corresponding one without such potential for each system size, with a highest value of the divergence exponent corresponding to the exponential mass profile. The rectification efficiency is always higher for the linear mass-graded lattice in all the studied cases, whereas that of the exponential mass-graded one is largely insensitive to the variation, in the considered range of values, of the studied parameters. This latter type of lattice presents no negative differential thermal resistance in the low temperature regime whatsoever.

  19. Thermal phase transitions in a honeycomb lattice gas with three-body interactions.

    PubMed

    Lohöfer, Maximilian; Bonnes, Lars; Wessel, Stefan

    2013-11-01

    We study the thermal phase transitions in a classical (hard-core) lattice gas model with nearest-neighbor three-body interactions on the honeycomb lattice, based on parallel tempering Monte Carlo simulations. This system realizes incompressible low-temperature phases at fractional fillings of 9/16, 5/8, and 3/4 that were identified in a previous study of a related quantum model. In particular, both the 9/16 and the 5/8 phase exhibit an extensive ground-state degeneracy reflecting the frustrated nature of the three-body interactions on the honeycomb lattice. The thermal melting of the 9/16 phase is found to be a first-order, discontinuous phase transition. On the other hand, from the thermodynamic behavior we obtain indications for a four-states Potts-model thermal transition out of the 5/8 phase. We find that this thermal Potts-model transition relates to the selection of one out of four extensive sectors within the low-energy manifold of the 5/8 phase, which we obtain via an exact mapping of the ground-state manifold to a hard-core dimer model on an embedded honeycomb superlattice.

  20. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

    SciTech Connect

    Zhou, Fei; Nielson, Weston; Xia, Yi; Ozolins, Vidvuds

    2014-10-27

    First-principles prediction of lattice thermal conductivity KL of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phononphonon interactions that limit the room-temperature KL to values near the amorphous limit.

  1. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

    DOE PAGES

    Zhou, Fei; Nielson, Weston; Xia, Yi; ...

    2014-10-27

    First-principles prediction of lattice thermal conductivity KL of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phononphonon interactions that limit the room-temperature KLmore » to values near the amorphous limit.« less

  2. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

    SciTech Connect

    Zhou, Fei; Nielson, Weston; Xia, Yi; Ozoliņš, Vidvuds

    2014-10-01

    First-principles prediction of lattice thermal conductivity κL of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κL to values near the amorphous limit.

  3. Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations.

    PubMed

    Zhou, Fei; Nielson, Weston; Xia, Yi; Ozoliņš, Vidvuds

    2014-10-31

    First-principles prediction of lattice thermal conductivity κ(L) of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu(12)Sb(4)S(13), an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κ(L) to values near the amorphous limit.

  4. Thermal conductance of one-dimensional materials calculated with typical lattice models

    NASA Astrophysics Data System (ADS)

    Zhang, Chunyi; Kang, Wei; Wang, Jianxiang

    2016-11-01

    We show through calculations on typical lattice models that thermal conductance σ can well describe the near-equilibrium thermal transport property of one-dimensional materials of finite length, which presents a situation often met in the application of nanoscale devices. The σ generally contains contributions from the material itself and those from the thermal reservoirs. The intrinsic σ of the material, i.e., the one with the fewest external influences, can be efficiently calculated with the help of the "blackbody"-like nonreflective thermal reservoir, either through the nonequilibrium method or through the Green-Kubo-type formula. σ thus calculated would be helpful to guide the design of thermal management and heat control in nanoscale devices.

  5. Diameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio.

    PubMed

    Yue, Sheng-Ying; Ouyang, Tao; Hu, Ming

    2015-10-22

    The effects of temperature, tube length, defects, and surface functionalization on the thermal conductivity (κ) of single-walled carbon nanotubes (SWCNTs) were well documented in literature. However, diameter dependence of thermal conductivity of SWCNTs received less attentions. So far, diverse trends of the diameter dependence have been discussed by different methods and all the previous results were based on empirical interatomic potentials. In this paper, we emphasize to clarify accurate κ values of SWCNTs with different diameters and in-plane κ of graphene. All the studies were under the framework of anharmonic lattice dynamics and Boltzmann transport equation (BTE) based on first principle calculations. We try to infer the right trend of diameter dependent thermal conductivity of SWCNTs. We infer that graphene is the limitation as SWCNT with an infinite diameter. We analyzed the thermal conductivity contributions from each phonon mode in SWCNTs to explain the trend. Meanwhile, we also identify the extremely low thermal conductivity of ultra-thin SWCNTs.

  6. Bidirectional negative differential thermal resistance in three-segment Frenkel-Kontorova lattices

    NASA Astrophysics Data System (ADS)

    Ou, Ya-li; Lu, Shi-cai; Hu, Cai-tian; Ai, Bao-quan

    2016-12-01

    By coupling three nonlinear 1D lattice segments, we demonstrate a thermal insulator model, where the system acts like an insulator for large temperature bias and a conductor for very small temperature bias. We numerically investigate the parameter range of the thermal insulator and find that the nonlinear response (the role of on-site potential), the weakly coupling interaction between each segment, and the small system size collectively contribute to the appearance of bidirectional negative differential thermal resistance (BNDTR). The corresponding exhibition of BNDTR can be explained in terms of effective phonon-band shifts. Our results can provide a new perspective for understanding the microscopic mechanism of negative differential thermal resistance and also would be conducive to further developments in designing and fabricating thermal devices and functional materials.

  7. Pressure dependence of harmonic and an harmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

    SciTech Connect

    Tang, Xiaoli; Dong, Jianjun

    2009-06-01

    We report a recent first-principles calculation of harmonic and anharmonic lattice dynamics of MgO. The 2nd order harmonic and 3rd order anharmonic interatomic interaction terms are computed explicitly, and their pressure dependences are discussed. The phonon mode Grueneisen parameters derived based on our calculated 3rd order lattice anharmonicity are in good agreement with those estimated using the finite difference method. The implications for lattice thermal conductivity at high pressure are discussed based on a simple kinetic transport theory.

  8. Application of the S=1 underscreened Anderson lattice model to Kondo uranium and neptunium compounds

    NASA Astrophysics Data System (ADS)

    Thomas, Christopher; da Rosa Simões, Acirete S.; Iglesias, J. R.; Lacroix, C.; Perkins, N. B.; Coqblin, B.

    2011-01-01

    Magnetic properties of uranium and neptunium compounds showing the coexistence of the Kondo screening effect and ferromagnetic order are investigated within the Anderson lattice Hamiltonian with a two-fold degenerate f level in each site, corresponding to 5f2 electronic configuration with S=1 spins. A derivation of the Schrieffer-Wolff transformation is presented and the resulting Hamiltonian has an effective f-band term, in addition to the regular exchange Kondo interaction between the S=1 f spins and the s=1/2 spins of the conduction electrons. The resulting effective Kondo lattice model can describe both the Kondo regime and a weak delocalization of the 5f electrons. Within this model we compute the Kondo and Curie temperatures as a function of model parameters, namely the Kondo exchange interaction constant JK, the magnetic intersite exchange interaction JH, and the effective f bandwidth. We deduce, therefore, a phase diagram of the model which yields the coexistence of the Kondo effect and ferromagnetic ordering and also accounts for the pressure dependence of the Curie temperature of uranium compounds such as UTe.

  9. Evaluation of Specific Heat, Sound Velocity and Lattice Thermal Conductivity of Strained Nanocrystalline Bismuth Antimony Telluride Thin Films

    NASA Astrophysics Data System (ADS)

    Zheng, D.; Tanaka, S.; Miyazaki, K.; Takashiri, M.

    2015-06-01

    To investigate the effect of strain on specific heat, sound velocity and lattice thermal conductivity of nanocrystalline bismuth antimony telluride thin films, we performed both experimental study and modeling. The nanocrystalline thin films had mostly preferred crystal orientation along c-axis, and strains in the both directions of c-axis and a- b-axis. It was found that the thermal conductivity of nanocrystalline thin films decreased greatly as compared with that of bulk alloys. To gain insight into the thermal transport in the strained nanocrystalline thin films, we estimated the lattice thermal conductivity based on the phonon transport model of full distribution of mean free paths accounting for the effects of grain size and strain which was influenced to both the sound velocity and the specific heat. As a result, the lattice thermal conductivity was increased when the strain was shifted from compressive to tensile direction. We also confirmed that the strain was influenced by the lattice thermal conductivity but the reduction of the lattice thermal conductivity of thin films can be mainly attributed to the nano-size effect rather than the strain effect. Finally, it was found that the measured lattice thermal conductivities were in good agreement with modeling.

  10. Lattice Boltzmann model for incompressible axisymmetric thermal flows through porous media

    NASA Astrophysics Data System (ADS)

    Grissa, Kods; Chaabane, Raoudha; Lataoui, Zied; Benselama, Adel; Bertin, Yves; Jemni, Abdelmajid

    2016-10-01

    The present work proposes a simple lattice Boltzmann model for incompressible axisymmetric thermal flows through porous media. By incorporating forces and source terms into the lattice Boltzmann equation, the incompressible Navier-Stokes equations are recovered through the Chapman-Enskog expansion. It is found that the added terms are just the extra terms in the governing equations for the axisymmetric thermal flows through porous media compared with the Navier-Stokes equations. Four numerical simulations are performed to validate this model. Good agreement is obtained between the present work and the analytic solutions and/or the results of previous studies. This proves its efficacy and simplicity regarding other methods. Also, this approach provides guidance for problems with more physical phenomena and complicated force forms.

  11. Lattice Boltzmann model for incompressible axisymmetric thermal flows through porous media.

    PubMed

    Grissa, Kods; Chaabane, Raoudha; Lataoui, Zied; Benselama, Adel; Bertin, Yves; Jemni, Abdelmajid

    2016-10-01

    The present work proposes a simple lattice Boltzmann model for incompressible axisymmetric thermal flows through porous media. By incorporating forces and source terms into the lattice Boltzmann equation, the incompressible Navier-Stokes equations are recovered through the Chapman-Enskog expansion. It is found that the added terms are just the extra terms in the governing equations for the axisymmetric thermal flows through porous media compared with the Navier-Stokes equations. Four numerical simulations are performed to validate this model. Good agreement is obtained between the present work and the analytic solutions and/or the results of previous studies. This proves its efficacy and simplicity regarding other methods. Also, this approach provides guidance for problems with more physical phenomena and complicated force forms.

  12. Effect of phonon confinement on lattice thermal conductivity of lead Telluride quantum well structure

    SciTech Connect

    Tripathi, Madhvendra Nath

    2014-04-24

    The paper examines the effect of spatial confinement of acoustic phonons on average group velocity and consequently the lattice thermal conductivity of a free-standing PbTe quantum well structure and their temperature dependence. The average group velocity at 100 Å decreases 30% to the bulk value and falls more rapidly on reducing the width of quantum well. Moreover, the lattice thermal conductivity of 100 Å wide PbTe quantum well with value of 0.60 W/mK shows considerable decrease of 70% compared to it’s bulk value. It is observed that the effect of reduction in well width is less pronounce as temperature increases. This appears mainly due to dominance of umklapp processes over the confinement effects.

  13. From quantum to thermal topological-sector fluctuations of strongly interacting Bosons in a ring lattice

    NASA Astrophysics Data System (ADS)

    Roscilde, Tommaso; Faulkner, Michael F.; Bramwell, Steven T.; Holdsworth, Peter C. W.

    2016-07-01

    Inspired by recent experiments on Bose-Einstein condensates in ring traps, we investigate the topological properties of the phase of a one-dimensional Bose field in the presence of both thermal and quantum fluctuations—the latter ones being tuned by the depth of an optical lattice applied along the ring. In the regime of large filling of the lattice, quantum Monte Carlo simulations give direct access to the full statistics of fluctuations of the Bose-field phase, and of its winding number W along the ring. At zero temperature the winding-number (or topological-sector) fluctuations are driven by quantum phase slips localized around a Josephson link between two lattice wells, and their susceptibility is found to jump at the superfluid-Mott insulator transition. At finite (but low) temperature, on the other hand, the winding number fluctuations are driven by thermal activation of nearly uniform phase twists, whose activation rate is governed by the superfluid fraction. A quantum-to-thermal crossover in winding-number fluctuations is therefore exhibited by the system, and it is characterized by a conformational change in the topologically non-trivial configurations, from localized to uniform phase twists, which can be experimentally observed in ultracold Bose gases via matter-wave interference.

  14. Analytical insight into the lattice thermal conductivity and heat capacity of monolayer MoS2

    NASA Astrophysics Data System (ADS)

    Saha, Dipankar; Mahapatra, Santanu

    2016-09-01

    We report, a detailed theoretical study on the lattice thermal conductivity of a suspended monolayer MoS2, far beyond its ballistic limit. The analytical approach adopted in this work mainly relies on the use of Boltzmann transport equation (BTE) within the relaxation time approximation (RTA), along with the first-principles calculations. Considering the relative contributions from the various in-plane and out-of-plane acoustic modes, we derive the closed-form expressions of the mode specific heat capacities, which we later use to obtain the phonon thermal conductivities of the monolayer MoS2. Besides finding the intrinsic thermal conductivity, we also analyse the effect of the phonon-boundary scattering, for different dimensions and edge roughness conditions. The viability of the semi-analytic solution of lattice thermal conductivity reported in this work ranges from a low temperature (T∼30 K) to a significantly high temperature (T∼550 K), and the room temperature (RT) thermal conductivity value has been obtained as 34.06 Wm-1K-1 which is in good agreement with the experimental result.

  15. Lattice thermal conductivities and thermoelectric performances of binary tin-based sheets: A computational study

    NASA Astrophysics Data System (ADS)

    Ding, Yi; Wang, Yanli

    2017-02-01

    Thermal transport properties of nanomaterials are essential for their nanodevices and nano-energy applications. Here, utilizing first-principles calculation with the Boltzmann transport equation, we investigate the lattice thermal conductivities and thermoelectric performances of SnSi and SnGe sheets. Their room-temperature lattice thermal conductivities (κlat) are found in the magnitude of 5-12 W/mK, which are smaller than the values in elemental silicene, germanene, and stanene sheets. A long phonon mean free path limitation is found for the SnSi system, which causes a ballistic thermal transport in its finite micro-scale samples, while for the SnGe one, it will still exhibit a diffusive feature instead. Accompanied with the low κlat, their figures of merit are estimated to exceed one in the wide temperature range of 350-800 K, where the peak value can arrive at 1.47 and 1.64 for SnSi and SnGe sheets, respectively. Those merits of thermal transport properties will enable intriguing thermoelectric and other sustain-energy applications for binary SnSi and SnGe systems.

  16. Thermal transmission at Si/Ge interface: ab initio lattice dynamics calculation

    NASA Astrophysics Data System (ADS)

    Alkurdi, A.; Merabia, S.

    2017-01-01

    We perform lattice dynamics calculations (LD) on silicon/germanium interfaces using ab initio interatomic force constants to predict the interfacial phonon transmission as a function of both phonon frequency and the transmission angle. We carry out a spectral and angular analysis to quantify the contribution of each phonon mode in a given scattering direction. The effect of the interaction range was studied at this interface by taking account of more or less atom layers across the interface. Moreover, we were able to predict the thermal boundary conductance (TBC) as a function of the transmission angle and temperature as well. Our results show that, the thermal energy transmission is highly anisotropic while thermal energy reflection is almost isotropic. In addition, we found that it seems there is a global critical angle of transmission beyond which almost no thermal energy is transmitted. This can be used to device high pass phonon filter via changing the orientation of the interface.

  17. Numerical modelling of effective thermal conductivity for modified geomaterial using lattice element method

    NASA Astrophysics Data System (ADS)

    Rizvi, Zarghaam Haider; Shrestha, Dinesh; Sattari, Amir S.; Wuttke, Frank

    2017-09-01

    Macroscopic parameters such as effective thermal conductivity (ETC) is an important parameter which is affected by micro and meso level behaviour of particulate materials, and has been extensively examined in the past decades. In this paper, a new lattice based numerical model is developed to predict the ETC of sand and modified high thermal backfill material for energy transportation used for underground power cables. 2D and 3D simulations are performed to analyse and detect differences resulting from model simplification. The thermal conductivity of the granular mixture is determined numerically considering the volume and the shape of the each constituting portion. The new numerical method is validated with transient needle measurements and the existing theoretical and semi empirical models for thermal conductivity prediction sand and the modified backfill material for dry condition. The numerical prediction and the measured values are in agreement to a large extent.

  18. A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance.

    PubMed

    Jiang, Jin-Wu; Wang, Bing-Shen; Wang, Jian-Sheng; Park, Harold S

    2015-03-04

    Single-layer graphene is so flexible that its flexural mode (also called the ZA mode, bending mode, or out-of-plane transverse acoustic mode) is important for its thermal and mechanical properties. Accordingly, this review focuses on exploring the relationship between the flexural mode and thermal and mechanical properties of graphene. We first survey the lattice dynamic properties of the flexural mode, where the rigid translational and rotational invariances play a crucial role. After that, we outline contributions from the flexural mode in four different physical properties or phenomena of graphene-its thermal conductivity, thermal expansion, Young's modulus and nanomechanical resonance. We explain how graphene's superior thermal conductivity is mainly due to its three acoustic phonon modes at room temperature, including the flexural mode. Its coefficient of thermal expansion is negative in a wide temperature range resulting from the particular vibration morphology of the flexural mode. We then describe how the Young's modulus of graphene can be extracted from its thermal fluctuations, which are dominated by the flexural mode. Finally, we discuss the effects of the flexural mode on graphene nanomechanical resonators, while also discussing how the essential properties of the resonators, including mass sensitivity and quality factor, can be enhanced.

  19. Lattice dynamics of BaFe2X3(X=S,Se) compounds

    DOE PAGES

    Popović, Z. V.; Šćepanović, M.; Lazarević, N.; ...

    2015-02-27

    We present the Raman scattering spectra of the S=2 spin ladder compounds BaFe₂X₃ (X=S,Se) in a temperature range between 20 and 400 K. Although the crystal structures of these two compounds are both orthorhombic and very similar, they are not isostructural. The unit cell of BaFe₂S₃ (BaFe₂Se₃) is base-centered Cmcm (primitive Pnma), giving 18 (36) modes to be observed in the Raman scattering experiment. We have detected almost all Raman active modes, predicted by factor group analysis, which can be observed from the cleavage planes of these compounds. Assignment of the observed Raman modes of BaFe₂S(Se)₃ is supported by themore » lattice dynamics calculations. The antiferromagnetic long-range spin ordering in BaFe₂Se₃ below TN=255K leaves a fingerprint both in the A1g and B3g phonon mode linewidth and energy.« less

  20. Effect of lattice relaxation on thermal conductivity of fcc-based structures: an efficient procedure of molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Ha, Min Young; Choi, Garam; Kim, Dong Hyun; Kim, Hyo Seok; Park, Sang Hyun; Lee, Won Bo

    2017-07-01

    This work studied the computational details of the Green-Kubo method with molecular dynamics (MD) simulation for thermal conductivity prediction. In MD thermal conductivity calculation, little consensus has been made about the inclusion of zero-pressure volume relaxation in the isobaric-isothermal (NpT) ensemble, which determines the simulation lattice parameters. Simulations of fcc-based structures with different lattice parameters were performed to calculate lattice thermal conductivities and phonon density of states, and the results were compared to experimental reports and ab initio results to conclude that NpT volume relaxation is crucial for accurate prediction of thermal conductivity. In addition, the relation between thermal conductivity and interatomic potential cutoff distance was also analysed in the context of lattice relaxation. The results suggested that calculated thermal conductivity is strictly dependent on the lattice parameter and essentially independent of the cutoff distance. It was also shown that reducing the cutoff distance can greatly accelerate the thermal conductivity calculation, even without sacrificing the accuracy of thermal conductivity.

  1. The effect of iron and aluminum incorporation on lattice thermal conductivity of bridgmanite at the Earth's lower mantle

    NASA Astrophysics Data System (ADS)

    Okuda, Yoshiyuki; Ohta, Kenji; Yagi, Takashi; Sinmyo, Ryosuke; Wakamatsu, Tatsuya; Hirose, Kei; Ohishi, Yasuo

    2017-09-01

    Bridgmanite (Bdg), iron (Fe)- and aluminum (Al)-bearing magnesium silicate perovskite is the most abundant mineral in the Earth's lower mantle. Thus, its thermal conductivity governs the lower mantle thermal conductivity that critically controls the thermo-chemical evolution of both the core and the lower mantle. While there is extensive research for the lattice thermal conductivity of MgSiO3 Bdg, the effects of Fe and Al incorporation on its lattice thermal conduction are still controversial. Here we report the lattice thermal conductivity of Mg0.832Fe0.209Al0.060Si0.916O3 Bdg measured up to 142 GPa at 300 K using the pulsed light heating thermoreflectance technique in a diamond anvil cell. The results show that the lattice thermal conductivity of Bdg is 25.5 ± 2.2 W/m/K at 135 GPa and 300 K, which is 19% lower than that of Fe and Al-free Bdg at identical conditions. Considering the temperature effect on the lattice conductivity and the contribution of radiative thermal conductivity, the total thermal conductivity of Fe and Al-bearing Bdg does not change very much with temperature at 135 GPa, and could be higher than that of post-perovskite with identical chemical composition.

  2. Thermoelectric Properties of Ag-Doped Bi2(Se,Te)3 Compounds: Dual Electronic Nature of Ag-Related Lattice Defects.

    PubMed

    Lu, Meng-Pei; Liao, Chien-Neng; Huang, Jing-Yi; Hsu, Hung-Chang

    2015-08-03

    Effects of Ag doping and thermal annealing temperature on thermoelectric transport properties of Bi2(Se,Te)3 compounds are investigated. On the basis of the comprehensive analysis of carrier concentration, Hall mobility, and lattice parameter, we identified two Ag-related interstitial (Agi) and substitutional (AgBi) defects that modulate in different ways the thermoelectric properties of Ag-doped Bi2(Se,Te)3 compounds. When Ag content is less than 0.5 wt %, Agi plays an important role in stabilizing crystal structure and suppressing the formation of donor-like Te vacancy (VTe) defects, leading to the decrease in carrier concentration with increasing Ag content. For the heavily doped Bi2(Se,Te)3 compounds (>0.5 wt % Ag), the increasing concentration of AgBi is held responsible for the increase of electron concentration because formation of AgBi defects is accompanied by annihilation of hole carriers. The analysis of Seebeck coefficients and temperature-dependent electrical properties suggests that electrons in Ag-doped Bi2(Se,Te)3 compounds are subject to a mixed mode of impurity scattering and lattice scattering. A 10% enhancement of thermoelectric figure-of-merit at room temperature was achieved for 1 wt % Ag-doped Bi2(Se,Te)3 as compared to pristine Bi2(Se,Te)3.

  3. Molecular simulations and lattice dynamics determination of Stillinger-Weber GaN thermal conductivity

    SciTech Connect

    Liang, Zhi; Jain, Ankit; McGaughey, Alan J. H.; Keblinski, Pawel

    2015-09-28

    The bulk thermal conductivity of Stillinger-Weber (SW) wurtzite GaN in the [0001] direction at a temperature of 300 K is calculated using equilibrium molecular dynamics (EMD), non-equilibrium MD (NEMD), and lattice dynamics (LD) methods. While the NEMD method predicts a thermal conductivity of 166 ± 11 W/m·K, both the EMD and LD methods predict thermal conductivities that are an order of magnitude greater. We attribute the discrepancy to significant contributions to thermal conductivity from long-mean free path phonons. We propose that the Grüneisen parameter for low-frequency phonons is a good predictor of the severity of the size effects in NEMD thermal conductivity prediction. For weakly anharmonic crystals characterized by small Grüneisen parameters, accurate determination of thermal conductivity by NEMD is computationally impractical. The simulation results also indicate the GaN SW potential, which was originally developed for studying the atomic-level structure of dislocations, is not suitable for prediction of its thermal conductivity.

  4. Using Molecular Dynamics to Calculate the Lattice Thermal Conductivity of Lower Mantle Minerals with Impurities

    NASA Astrophysics Data System (ADS)

    Todd, B.; Stackhouse, S.; Walker, A.; Mound, J. E.

    2016-12-01

    Thermal conductivity is a key parameter for Earth models involving heat flow across the core-mantle boundary. It is not currently possible to measure the thermal conductivity of minerals at lower mantle temperatures, meaning that lower temperature experimental values must be extrapolated, introducing considerable uncertainty. Furthermore, the effect of impurities, such as Fe and Al, is poorly constrained. In view of this, we use two complementary theoretical methods to determine the lattice thermal conductivity of (Fe,Mg)SiO3 bridgmanite, with varying concentration and distribution of Fe impurities. First, we utilise the direct method (non-equilibrium molecular dynamics), which allows thermal conductivity to be calculated, via Fourier's law, from the ratio of an imposed heat-flux and induced thermal gradient. Second, equilibrium molecular dynamics is employed to measure the time-dependence of instantaneous heat-flux variations, which are related to thermal conductivity via the Green-Kubo equation. We find that both methods have finite-size effects, which must be resolved before considering the important issue of impurity content. These effects are assessed using interatomic potentials, in order to reach the requisite large simulation sizes (up to approximately 60,000 atoms) on a reasonable timescale. Our work provides a systematic study of the effects to consider when calculating the thermal conductivity of minerals at lower mantle conditions.

  5. Manipulating graphene's lattice to create pseudovector potentials, discover anomalous friction, and measure strain dependent thermal conductivity

    NASA Astrophysics Data System (ADS)

    Kitt, Alexander Luke

    Graphene is a single atomic sheet of graphite that exhibits a diverse range of unique properties. The electrons in intrinsic graphene behave like relativistic Dirac fermions; graphene has a record high Young's modulus but extremely low bending rigidity; and suspended graphene exhibits very high thermal conductivity. These properties are made more intriguing because with a thickness of only a single atomic layer, graphene is both especially affected by its environment and readily manipulated. In this dissertation the interaction between graphene and its environment as well as the exciting new physics realized by manipulating graphene's lattice are investigated. Lattice manipulations in the form of strain cause alterations in graphene's electrical dispersion mathematically analogous to the vector potential associated with a magnetic field. We complete the standard description of the strain-induced vector potential by explicitly including the lattice deformations and find new, leading order terms. Additionally, a strain engineered device with large, localized, plasmonically enhanced pseudomagnetic fields is proposed to couple light to pseudomagnetic fields. Accurate strain engineering requires a complete understanding of the interactions between a two dimensional material and its environment, particularly the adhesion and friction between graphene and its supporting substrate. We measure the load dependent sliding friction between mono-, bi-, and trilayer graphene and the commonly used silicon dioxide substrate by analyzing Raman spectra of circular, graphene sealed microchambers under variable external pressure. We find that the sliding friction for trilayer graphene behaves normally, scaling with the applied load, whereas the friction for monolayer and bilayer graphene is anomalous, scaling with the inverse of the strain in the graphene. Both strain and graphene's environment are expected to affect the quadratically dispersed out of plane acoustic phonon. Although

  6. Thermal Transport of MgB2 Superconductors:. Interplay Between Electron and Lattice-Impurity Scattering

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Nagar, M.; Choudhary, K. K.

    We use the Kubo model to calculate the lattice contribution to the thermal conductivity (κph) in MgB2 superconductors. The theory is formulated when heat transfer is limited by the scattering of phonons from defects, grain boundaries, charge carriers, and phonons. The lattice thermal conductivity in normal state of MgB2 superconductors dominates and is an artifact of strong phonon-impurity and -phonon scattering mechanism. Later on, the electronic contribution to the thermal conductivity (κe) is calculated within relaxation time approximation for π and σ band carriers with s wave symmetry. Such an estimate sets an upper bound on κe and is about 30% of the total heat transfer at room temperature. The validity of the Wiedemann Franz law is also examined and an enhanced Lorenz number is obtained. Both these channels for heat transfer are clubbed and κtot develops a broad peak at about 120 K, before falling off at higher temperatures weakly. The anomalies reported are well-accounted in terms of the scattering mechanism by phonon and electron with impurities. It is shown that the behavior of the thermal conductivity is determined by competition among the several operating scattering mechanisms for the heat carriers and a balance between electron and lattice contributions. The contribution of carriers toward κ is substantial and is due to the fact that the carriers are condensed and do not carry entropy. We include comparisons with other theoretical calculations on κe and available experimental data. The numerical analysis of heat transfer in the metallic phase of MgB2 shows similar results as those revealed from experiments.

  7. Thermal conductivity of phononic membranes with aligned and staggered lattices of holes at room and low temperatures

    NASA Astrophysics Data System (ADS)

    Verdier, Maxime; Anufriev, Roman; Ramiere, Aymeric; Termentzidis, Konstantinos; Lacroix, David

    2017-05-01

    The in-plane thermal conductivity of silicon phononic membranes is investigated by micro time domain thermoreflectance and Monte Carlo simulations. Strong reduction of thermal conductivity is observed mainly due to phonon boundary scattering for both aligned and staggered lattices of holes. The measured and calculated thermal conductivities of the porous membranes with cylindrical holes are found to be in good quantitative agreement (at 4 K and 300 K). A significant difference between thermal conductivities of aligned and staggered lattice of identical porosities is observed. This difference is shown to arise from ballistic phonons that acquired directionality by propagating between the holes. The directionality effect strengthens when the temperature is decreased or when the diameter of the holes becomes close to the period. Finally, we propose a model, which quantifies and explains the difference between thermal conductivities of aligned and staggered lattices based on geometric considerations.

  8. Lattice thermal expansion and solubility limits of neodymium-doped ceria

    NASA Astrophysics Data System (ADS)

    Zhang, Jinhua; Ke, Changming; Wu, Hongdan; Yu, Jishun; Wang, Jingran

    2016-11-01

    NdxCe1-xO2-0.5x (x=0-1.0) powders were prepared by reverse coprecipitation-calcination method and characterized by XRD. The crystal structure of product powders transformed from single fluorite structure to the complex of fluorite and C-type cubic structure, and finally to trigonal structure with the increase of x-value. An empirical equation simulating the lattice parameter of neodymium doped ceria was established based on the experimental data. The lattice parameters of the fluorite structure solid solutions increased with extensive adoption of Nd3+, and the heating temperature going up. The average thermal expansion coefficients of neodymium doped ceria with fluorite structure are higher than 13.5×10-6 °C-1 from room temperature to 1200 °C.

  9. Thermal Lattice Boltzmann Simulations for Vapor-Liquid Two-Phase Flows in Two Dimensions

    NASA Astrophysics Data System (ADS)

    Wei, Yikun; Qian, Yuehong

    2011-11-01

    A lattice Boltzmann model with double distribution functions is developed to simulate thermal vapor-liquid two-phase flows. In this model, the so-called mesoscopic inter-particle pseudo-potential for the single component multi-phase lattice Boltzmann model is used to simulate the fluid dynamics and the internal energy field is simulated by using a energy distribution function. Theoretical results for large-scale dynamics including the internal energy equation can be derived and numerical results for the coexistence curve of vapor-liquid systems are in good agreement with the theoretical predictions. It is shown from numerical simulations that the model has the ability to mimic phase transitions, bubbly flows and slugging flows. This research is support in part by the grant of Education Ministry of China IRT0844 and the grant of Shanghai CST 11XD1402300.

  10. Lattice thermal conductivity of lower mantle minerals and heat flux from Earth’s core

    PubMed Central

    Manthilake, Geeth M.; de Koker, Nico; Frost, Dan J.; McCammon, Catherine A.

    2011-01-01

    The amount of heat flowing from Earth’s core critically determines the thermo-chemical evolution of both the core and the lower mantle. Consisting primarily of a polycrystalline aggregate of silicate perovskite and ferropericlase, the thermal boundary layer at the very base of Earth’s lower mantle regulates the heat flow from the core, so that the thermal conductivity (k) of these mineral phases controls the amount of heat entering the lowermost mantle. Here we report measurements of the lattice thermal conductivity of pure, Al-, and Fe-bearing MgSiO3 perovskite at 26 GPa up to 1,073 K, and of ferropericlase containing 0, 5, and 20% Fe, at 8 and 14 GPa up to 1,273 K. We find the incorporation of these elements in silicate perovskite and ferropericlase to result in a ∼50% decrease of lattice thermal conductivity relative to the end member compositions. A model of thermal conductivity constrained from our results indicates that a peridotitic mantle would have k = 9.1 ± 1.2 W/m K at the top of the thermal boundary layer and k = 8.4 ± 1.2 W/m K at its base. These values translate into a heat flux of 11.0 ± 1.4 terawatts (TW) from Earth’s core, a range of values consistent with a variety of geophysical estimates. PMID:22021444

  11. Octa-Kagomé Lattice Compounds Showing Quantum Critical Behaviors: Spin Gap Ground State versus Antiferromagnetic Ordering.

    PubMed

    Tang, Yingying; Peng, Cheng; Guo, Wenbin; Wang, Jun-Feng; Su, Gang; He, Zhangzhen

    2017-09-29

    Search for a new geometrically frustrated lattice is a great challenge. Herein, we report on a successful synthesis of two new layered compounds BiOCu2(XO3)(SO4)(OH)·H2O [X = Te (1) and Se (2)] with a new type of geometrically frustrated lattice (i.e., the octa-kagomé lattice) between kagomé and star motifs. Magnetic measurements confirmed that 1 exhibits a spin gap ground state, while 2 possesses a typical antiferromagnetic ordering at low-temperature. Such different magnetic behaviors between two isostructural compounds are suggested to originate from a slightly structural modification induced by nonmagnetic XO3 anionic groups. Theoretical simulations suggest that the origin of gapped ground state in 1 may be due to the dimerization of Cu(2+) ions, while 2 may break the limiting of such dimerization, leading to an antiferromagnetic ordering.

  12. Phase separation in thermal systems: a lattice Boltzmann study and morphological characterization.

    PubMed

    Gan, Yanbiao; Xu, Aiguo; Zhang, Guangcai; Li, Yingjun; Li, Hua

    2011-10-01

    We investigate thermal and isothermal symmetric liquid-vapor separations via a fast Fourier transform thermal lattice Boltzmann (FFT-TLB) model. Structure factor, domain size, and Minkowski functionals are employed to characterize the density and velocity fields, as well as to understand the configurations and the kinetic processes. Compared with the isothermal phase separation, the freedom in temperature prolongs the spinodal decomposition (SD) stage and induces different rheological and morphological behaviors in the thermal system. After the transient procedure, both the thermal and isothermal separations show power-law scalings in domain growth, while the exponent for thermal system is lower than that for isothermal system. With respect to the density field, the isothermal system presents more likely bicontinuous configurations with narrower interfaces, while the thermal system presents more likely configurations with scattered bubbles. Heat creation, conduction, and lower interfacial stresses are the main reasons for the differences in thermal system. Different from the isothermal case, the release of latent heat causes the changing of local temperature, which results in new local mechanical balance. When the Prandtl number becomes smaller, the system approaches thermodynamical equilibrium much more quickly. The increasing of mean temperature makes the interfacial stress lower in the following way: σ=σ(0)[(T(c)-T)/(T(c)-T(0))](3/2), where T(c) is the critical temperature and σ(0) is the interfacial stress at a reference temperature T(0), which is the main reason for the prolonged SD stage and the lower growth exponent in the thermal case. Besides thermodynamics, we probe how the local viscosities influence the morphology of the phase separating system. We find that, for both the isothermal and thermal cases, the growth exponents and local flow velocities are inversely proportional to the corresponding viscosities. Compared with the isothermal case, the

  13. Density functional investigation on structural, elastic, thermal and mechanical properties of NiTi intermetallic compound

    NASA Astrophysics Data System (ADS)

    Pagare, Gitanjali

    2017-05-01

    Theoretical study of structural, elastic, mechanical and thermal properties of B2-type binary intermetallic NiTi is performed using full-potential linearized augmented plane wave (FP-LAPW) method. In this approach the generalized gradient approximation and local spin density approximation is used for exchange-correlation (XC) potential. We have calculated the ground state properties using PBE-GGA and LDA approximations respectively such as lattice constant (a0 = 3.0140 Å and 2.9439 Å), bulk modulus (B = 161.58 GPa and 191.92 GPa) and pressure derivative of bulk modulus (B‧ = 4.21 and 4.15) for NiTi. Our calculated lattice constants are in good agreement with the experimental data available. A special attention has been paid to the determination of the second order elastic constants. The second order elastic constants (C11 = 308.58 GPa, C12 = 87.97 GPa and C44 = 57.90 GPa) have been calculated using PBE-GGA at ambient condition. In addition Poisson’s ratio (σ), Young’s Modulus (E), Shear modulus (GH) and the ratio of anisotropy factor (A) are also reported. Ductility/brittleness of this compound is further analyzed by calculating the B/GH ratio and Cauchy pressure (C12-C44). The studied compound is found to be ductile in nature. Sound wave velocities with Debye Temperature (θD) are also investigated.

  14. Thermal hydraulic design analysis of ternary carbide fueled square-lattice honeycomb nuclear rocket engine

    SciTech Connect

    Furman, Eric M.; Anghaie, Samim

    1999-01-22

    A computational analysis is conducted to determine the optimum thermal-hydraulic design parameters for a square-lattice honeycomb nuclear rocket engine core that will incorporate ternary carbide based uranium fuels. Recent studies at the Innovative Nuclear Space Power and Propulsion Institute (INSPI) have demonstrated the feasibility of processing solid solution, ternary carbide fuels such as (U, Zr, Nb)C, (U, Zr, Ta)C, (U, Zr, Hf)C and (U, Zr, W)C. The square-lattice honeycomb design provides high strength and is amenable to the processing complexities of these ultrahigh temperature fuels. A parametric analysis is conducted to examine how core geometry, fuel thickness and the propellant flow area effect the thermal performance of the nuclear rocket engine. The principal variables include core size (length and diameter) and fuel element dimensions. The optimum core configuration requires a balance between high specific impulse and thrust level performance, and maintaining the temperature and strength limits of the fuel. A nuclear rocket engine simulation code is developed and used to examine the system performance as well as the performance of the main reactor core components. The system simulation code was originally developed for analysis of NERVA-Derivative and Pratt and Whitney XNR-2000 nuclear thermal rockets. The code is modified and adopted to the square-lattice geometry of the new fuel design. Thrust levels ranging from 44,500 to 222,400 N (10,000 to 50,000 lbf) are considered. The average hydrogen exit temperature is kept at 2800 K, which is well below the melting point of these fuels. For a nozzle area ratio of 300 and a thrust chamber pressure of 4.8 Mpa (700 psi), the specific impulse is 930 s. Hydrogen temperature and pressure distributions in the core and the fuel maximum temperatures are calculated.

  15. Thermal hydraulic design analysis of ternary carbide fueled square-lattice honeycomb nuclear rocket engine

    NASA Astrophysics Data System (ADS)

    Furman, Eric M.; Anghaie, Samim

    1999-01-01

    A computational analysis is conducted to determine the optimum thermal-hydraulic design parameters for a square-lattice honeycomb nuclear rocket engine core that will incorporate ternary carbide based uranium fuels. Recent studies at the Innovative Nuclear Space Power and Propulsion Institute (INSPI) have demonstrated the feasibility of processing solid solution, ternary carbide fuels such as (U, Zr, Nb)C, (U, Zr, Ta)C, (U, Zr, Hf)C and (U, Zr, W)C. The square-lattice honeycomb design provides high strength and is amenable to the processing complexities of these ultrahigh temperature fuels. A parametric analysis is conducted to examine how core geometry, fuel thickness and the propellant flow area effect the thermal performance of the nuclear rocket engine. The principal variables include core size (length and diameter) and fuel element dimensions. The optimum core configuration requires a balance between high specific impulse and thrust level performance, and maintaining the temperature and strength limits of the fuel. A nuclear rocket engine simulation code is developed and used to examine the system performance as well as the performance of the main reactor core components. The system simulation code was originally developed for analysis of NERVA-Derivative and Pratt & Whitney XNR-2000 nuclear thermal rockets. The code is modified and adopted to the square-lattice geometry of the new fuel design. Thrust levels ranging from 44,500 to 222,400 N (10,000 to 50,000 lbf) are considered. The average hydrogen exit temperature is kept at 2800 K, which is well below the melting point of these fuels. For a nozzle area ratio of 300 and a thrust chamber pressure of 4.8 Mpa (700 psi), the specific impulse is 930 s. Hydrogen temperature and pressure distributions in the core and the fuel maximum temperatures are calculated.

  16. Lattice dynamics of high-Tc superconductors: Optical modes of the thallium-based compounds

    NASA Astrophysics Data System (ADS)

    Kulkarni, A. D.; de Wette, F. W.; Prade, J.; Schröder, U.; Kress, W.

    1990-04-01

    We present a lattice-dynamical calculation of the Raman- and infrared-active modes of the following six thallium-based high-Tc superconductors: Tl2Ba2CuO6, Tl2CaBa2Cu2O8, and Tl2Ca2Ba2Cu3O10 (body-centered-tetragonal structures) and TlCaBa2Cu2O7, TlCa2Ba2Cu3O9, and TlCa3Ba2Cu4O11 (simple-tetragonal structures). Our calculations are based on a shell model that incorporates short-range overlap potentials, long-range Coulomb potentials, and ionic polarizabilities. We also require that the shell models for different high-Tc superconducting compounds be mutually compatible, namely that the short-range potentials for given ion pairs in equivalent environments be transferable from one compound to the other. The model presented here does in fact utilize a common set of short-range potentials that apply to the entire series of thallium-based superconductors as well as to YBa2Cu3O7 and Bi2CaSr2Cu2O8, studied earlier. The model reproduces the available experimental infrared and Raman data of all these compounds quite well and is thus supported by a broad database, albeit only of optical modes. We expect that our model, which is based on realistic interaction potentials, reproduces eigenvalues and eigenvectors to the same approximation. Thus we conclude from the satisfactory agreement between calculated and measured eigenfrequencies that the calculated eigenvectors provide a realistic description of the displacement patterns of the optical modes.

  17. First-principles calculation of structural stability, lattice dynamic and thermodynamic properties of BeX (X = S, Se and Te) compounds under high pressure

    NASA Astrophysics Data System (ADS)

    Guo, Zhi-Cheng; Luo, Fen; Ji, Guang-Fu; Cai, Ling-Cang; Cheng, Yan

    2015-01-01

    The phase transitions, lattice dynamical and thermodynamic properties of BeS, BsSe and BeTe at high pressure have been investigated with the density functional theory. The calculated equilibrium structural parameters agree well with the available experimental and theoretical values. The phase transition pressures from the zinc-blende (ZB) to the nickel arsenide (NiAs) phase of these compounds are determined. The calculated phonon dispersion curves of these compounds in ZB phase at zero pressure do not show any anomaly or instability. Dynamically, the ZB phase of BeS, BeSe and BeTe is found to be stable near transition pressures PT. Within the quasiharmonic approximation, the thermodynamic properties including the thermal expansion coefficient, heat capacity at constant volume, heat capacity at constant pressure and entropy are predicted.

  18. Effect of some nitrogen compounds thermal stability of jet A

    NASA Technical Reports Server (NTRS)

    Antoine, A. C.

    1982-01-01

    The effect of known concentrations of some nitrogen containing compounds on the thermal stability of a conventional fuel, namely, Jet A was investigated. The concentration range from 0.01 to 0.1 wt% nitrogen was examined. Solutions were made containing, individually, pyrrole, indole, quinoline, pyridine, and 4 ethylpyridine at 0.01, 0.03, 0.06, and 0.1 wt% nitrogen concentrations in Jet A. The measurements were all made by using a standard ASTM test for evaluating fuel thermal oxidation behavior, namely, ASTM D3241, 'thermal oxidation stability of turbine fuels (JFTOT procedure).' Measurements were made at two temperature settings, and 'breakpoint temperatures' were determined. The results show that the pyrrole and indole solutions have breakpoint temperatures substantially lower than those of the Jet A used.

  19. Entropic Lattice Boltzmann Methods for Fluid Mechanics: Thermal, Multi-phase and Turbulence

    NASA Astrophysics Data System (ADS)

    Chikatamarla, Shyam; Boesch, F.; Frapolli, N.; Mazloomi, A.; Karlin, I.

    2014-11-01

    With its roots in statistical mechanics and kinetic theory, the lattice Boltzmann method (LBM) is a paradigm-changing innovation, offering for the first time an intrinsically parallel CFD algorithm. Over the past two decades, LBM has achieved numerous results in the field of CFD and is now in a position to challenge state-of-the art CFD techniques. Major restyling of LBM resulted in an unconditionally stable entropic LBM which restored Second Law (Boltzmann H theorem) in the LBM kinetics and thus enabled affordable direct simulations of fluid turbulence. In this talk, we shall review recent advances in ELBM as a practical, modeling-free tool for simulation of complex flow phenomenon. We shall present recent simulations of fluid turbulence including turbulent channel flow, flow past a circular cylinder, creation and dynamics of vortex tubes, and flow past a surface mounted cube. Apart from its achievements in turbulent flow simulations, ELBM has also presented us the opportunity to extend lattice Boltzmann method to higher order lattices which shall be employed for turbulent, multi-phase and thermal flow simulations. A new class of entropy functions are proposed to handle non-ideal equation of state and surface tension terms in multi-phase flows. It is shown the entropy principle brings unconditional stability and thermodynamic consistency to all the three flow regimes considered here. Acknowledgements: ERC Advanced Grant ``ELBM'' and CSCS grant s437 are deeply acknowledged. References:

  20. Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

    PubMed Central

    2016-01-01

    Hybrid organic–inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and ferroelectric ordering. Here we use a combination of ab initio lattice dynamics and molecular dynamics to study the finite temperature behavior of the hydrazinium and guanidinium formate perovskites, [NH2NH3][Zn(CHO2)3] and [C(NH2)3][Zn(CHO2)3]. Thermal displacement parameters and ellipsoids computed from the phonons and from molecular dynamics trajectories are found to be in good agreement. The hydrazinium compound is ferroelectric at low temperatures, with a calculated spontaneous polarization of 2.6 μC cm–2, but the thermal movement of the cation leads to variations in the instantaneous polarization and eventually breakdown of the ferroelectric order. Contrary to this the guanidinium cation is found to be stationary at all temperatures; however, the movement of the cage atoms leads to variations in the electronic structure and a renormalization in the bandgap from 6.29 eV at 0 K to an average of 5.96 eV at 300 K. We conclude that accounting for temperature is necessary for quantitative modeling of the physical properties of metal–organic frameworks. PMID:28298951

  1. Anisotropic lattice thermal conductivity in three-fold degeneracy topological semimetal MoP: a first-principles study.

    PubMed

    Guo, San-Dong

    2017-08-30

    Recently, three-component new fermions in topological semimetal MoP are experimentally observed (2017 Nature 546 627), which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal transport properties of MoP. In this work, the phonon transport of MoP is investigated by solving the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). The calculated room-temperature lattice thermal conductivity is 18.41 [Formula: see text] and 34.71 [Formula: see text] along the in- and cross-plane directions, exhibiting very strong anisotropy. The isotope and size effects on the lattice thermal conductivity are also considered. It is found that isotope scattering produces little effect, and phonon has little contribution to the lattice thermal conductivity, when phonon mean free path (MFP) is larger than 0.15 [Formula: see text] at 300 K. It is noted that average room-temperature lattice thermal conductivity of MoP is lower than that of representative Weyl semimetal TaAs, which is due to smaller group velocities and larger Grüneisen parameters. Our works provide valuable informations for the thermal management of MoP-based nano-electronics devices, and motivate further experimental works to study thermal transport of MoP.

  2. First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3 , and Ge2Sb2Te5

    NASA Astrophysics Data System (ADS)

    Campi, Davide; Paulatto, Lorenzo; Fugallo, Giorgia; Mauri, Francesco; Bernasconi, Marco

    2017-01-01

    Thermal transport is a key feature for the operation of phase change memory devices which rest on a fast and reversible transformation between the crystalline and amorphous phases of chalcogenide alloys upon Joule heating. In this paper we report on the ab initio calculations of bulk thermal conductivity of the prototypical phase change compounds Ge2Sb2Te5 and GeTe in their crystalline form. The related Sb2Te3 compound is also investigated for the sake of comparison. Thermal conductivity is obtained from the solution of the Boltzmann transport equation with phonon scattering rates computed within density functional perturbation theory. The calculations show that the large spread in the experimental data on the lattice thermal conductivity of GeTe is due to a variable content of Ge vacancies which at concentrations realized experimentally can halve the bulk thermal conductivity with respect to the ideal crystal. We show that the very low thermal conductivity of hexagonal Ge2Sb2Te5 of about 0.45 Wm -1K-1 measured experimentally is also resulting from disorder in the form of a random distribution of Ge/Sb atoms in one sublattice.

  3. Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

    NASA Technical Reports Server (NTRS)

    Lawson, JOhn W.; Daw, Murray S.; Bauschlicher, Charles W.

    2011-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are candidate materials for applications in extreme environments because of their high melting point, good mechanical properties and reasonable oxidation resistance. Unlike many ceramics, these materials have high thermal conductivity which can be advantageous, for example, to reduce thermal shock. Recently, we developed Tersoff style interatomic potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current. Results at room temperature and at elevated temperatures will be reported.

  4. Ferromagnetism in the Kondo-lattice compound CePd2P2.

    PubMed

    Tran, Vinh Hung; Bukowski, Zbigniew

    2014-06-25

    We report physical properties of CePd2P2 crystallizing in the tetragonal ThCr2Si2-type structure (space group I4/mmm). Dc-magnetic susceptibility, magnetization, specific heat, electrical resistivity and magnetoresistance measurements establish a ferromagnetic ordering below the Curie temperature TC = 28.4 ± 0.2 K. Critical analysis of isothermal and isofield magnetization yields critical exponents of β = 0.405 ± 0.005, γ = 1.11 ± 0.05 and δ = 3.74 ± 0.04. The ordered state is characterized by saturation moment Ms ∼ 0.98μB and magnon energy gap Δ/kB ∼25–35 K. The studied properties reflect a competing influence of the Kondo and crystalline electric field (CEF) interactions. The strength of the Kondo effect is assigned by a low-temperature Kondo scale TK ∼19 ± 10 K and a high-temperature Kondo scale TK ~ H 117 } 10 K. A model of the inelastic scattering of the conduction electrons with an exchanged CEF energy ΔCEF was applied to the magnetic resistivity. An average value ΔCEF = 260 ± 30 K is consistent in the relationships with TK and TK H. We argue that the CePd2P2 compound appears to be a new ferromagnetic Kondo-lattice among the Ce-based intermetallics.

  5. Thermalization and Canonical Typicality in Translation-Invariant Quantum Lattice Systems

    NASA Astrophysics Data System (ADS)

    Müller, Markus P.; Adlam, Emily; Masanes, Lluís; Wiebe, Nathan

    2015-12-01

    It has previously been suggested that small subsystems of closed quantum systems thermalize under some assumptions; however, this has been rigorously shown so far only for systems with very weak interaction between subsystems. In this work, we give rigorous analytic results on thermalization for translation-invariant quantum lattice systems with finite-range interaction of arbitrary strength, in all cases where there is a unique equilibrium state at the corresponding temperature. We clarify the physical picture by showing that subsystems relax towards the reduction of the global Gibbs state, not the local Gibbs state, if the initial state has close to maximal population entropy and certain non-degeneracy conditions on the spectrumare satisfied.Moreover,we showthat almost all pure states with support on a small energy window are locally thermal in the sense of canonical typicality. We derive our results from a statement on equivalence of ensembles, generalizing earlier results by Lima, and give numerical and analytic finite size bounds, relating the Ising model to the finite de Finetti theorem. Furthermore, we prove that global energy eigenstates are locally close to diagonal in the local energy eigenbasis, which constitutes a part of the eigenstate thermalization hypothesis that is valid regardless of the integrability of the model.

  6. In-situ nanostructure generation and evolution within a bulk thermoelectric material to reduce lattice thermal conductivity

    SciTech Connect

    Girard, Steven; He, Jiaqing; Li, Chang-Peng; Moses, Steven; Wang, Guoyu Y.; Uher, Ctirad; Dravid, Vinayak; Kanatzidis, Mercouri G.

    2010-07-26

    We show experimentally the direct reduction in lattice thermal conductivity as a result of in situ nanostructure generation within a thermoelectric material. Solid solution alloys of the high-performance thermoelectric PbTe-PbS 8% can be synthesized through rapid cooling and subsequent high-temperature activation that induces a spontaneous nucleation and growth of PbS nanocrystals. The emergence of coherent PbS nanostructures reduces the lattice thermal conductivity from ~1 to ~0.4 W/mK between 400 and 500 K.

  7. Thermolysis kinetics and thermal degradation compounds of alliin.

    PubMed

    Chen, Zixing; Xu, MingJiao; Wang, Chao; Zhou, Hua; Fan, Lokyee; Huang, Xuesong

    2017-05-15

    To investigate thermolysis kinetics and identify degradation compounds, alliin solutions were heated at 60, 80, and 89°C. The degradation compounds of alliin were identified by high performance liquid chromatography-mass spectrometry (HPLC-MS), tandem mass spectrometry (MS/MS) and ultra-pressure liquid chromatography-high resolution mass spectrometry (UPLC-HRMS). The results showed that the thermal degradation kinetic of alliin could be described by a first-order reaction and k=4.38×10(17)exp (-142494/RT), where k is the reaction rate constant, min(-1); R is gas constant; T is the absolute temperature, K. Degraded compounds, including S-allyl-l-cysteine and ethers, such as allyl alanine disulfide, allyl alanine trisulfide, allyl alanine tetrasulfide, dialanine disulfide (cysteine), dialanine trisulfide and dialanine tetrasulfide, were identified by HPLC-MS, MS/MS and UPLC-HRMS. Allyl alanine tetrasulfide was identified for the first time in alliin. The results show that alliin is unstable and significant numbers of organosulfur compounds are generated under high temperature treatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene

    NASA Astrophysics Data System (ADS)

    George, Janine; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard

    2017-08-01

    Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry, and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice dynamics in combination with first-principles theory. Here, we study four very different molecular crystals, namely, urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene, by first-principles theory to assess the quality of ADPs calculated in the quasi-harmonic approximation. In addition, we predict both the thermal expansion and thermal motion within the quasi-harmonic approximation and compare the predictions with the experimental data. Very reliable ADPs are calculated within the quasi-harmonic approximation for all four cases up to at least 200 K, and they turn out to be in better agreement with the experiment than those calculated within the harmonic approximation. In one particular case, ADPs can even reliably be predicted up to room temperature. Our results also hint at the importance of normal-mode anharmonicity in the calculation of ADPs.

  9. Three-dimensional simplified and unconditionally stable lattice Boltzmann method for incompressible isothermal and thermal flows

    NASA Astrophysics Data System (ADS)

    Chen, Z.; Shu, C.; Tan, D.

    2017-05-01

    In this paper, a three-dimensional simplified and unconditionally stable lattice Boltzmann method (3D-USLBM) is proposed for simulating incompressible isothermal/thermal flows. This method is developed by reconstructing solutions to the macroscopic governing equations recovered from the lattice Boltzmann equation and resolved in a predictor-corrector scheme. The final formulations of 3D-USLBM only involve the equilibrium and the non-equilibrium distribution functions. Among them, the former is calculated from the macroscopic variables and the latter is evaluated from the difference between two equilibrium distribution functions at different locations and time levels. Thus, 3D-USLBM directly tracks the evolution of macroscopic variables, which yields lower cost in virtual memory and facilitates the implementation of physical boundary conditions. A von Neumann stability analysis was performed on the present method to theoretically prove its unconditional stability. By imposing a regular Lagrange interpolation algorithm, this method can be flexibly extended to a non-uniform Cartesian mesh or body-fitted mesh with curved boundaries. Four numerical tests, that is, plane Poiseuille flow, 3D lid-driven cavity flow and 3D natural convection in a cubic cavity, and concentric annulus, were conducted to verify the stability, accuracy, and flexibility of the presented method.

  10. Electrical Conductivity, Thermal Stability, and Lattice Defect Evolution During Cyclic Channel Die Compression of OFHC Copper

    NASA Astrophysics Data System (ADS)

    Satheesh Kumar, S. S.; Raghu, T.

    2015-02-01

    Oxygen-free high-conductivity (OFHC) copper samples are severe plastically deformed by cyclic channel die compression (CCDC) technique at room temperature up to an effective plastic strain of 7.2. Effect of straining on variation in electrical conductivity, evolution of deformation stored energy, and recrystallization onset temperatures are studied. Deformation-induced lattice defects are quantified using three different methodologies including x-ray diffraction profile analysis employing Williamson-Hall technique, stored energy based method, and electrical resistivity-based techniques. Compared to other severe plastic deformation techniques, electrical conductivity degrades marginally from 100.6% to 96.6% IACS after three cycles of CCDC. Decrease in recrystallization onset and peak temperatures is noticed, whereas stored energy increases and saturates at around 0.95-1.1J/g after three cycles of CCDC. Although drop in recrystallization activation energy is observed with the increasing strain, superior thermal stability is revealed, which is attributed to CCDC process mechanics. Low activation energy observed in CCDC-processed OFHC copper is corroborated to synergistic influence of grain boundary characteristics and lattice defects distribution. Estimated defects concentration indicated continuous increase in dislocation density and vacancy with strain. Deformation-induced vacancy concentration is found to be significantly higher than equilibrium vacancy concentration ascribed to hydrostatic stress states experienced during CCDC.

  11. Catalytic formation of ammonia: a lattice gas non-thermal Langmuir Hinshelwood mechanism

    NASA Astrophysics Data System (ADS)

    Khan, K. M.; Ahmad, N.; Albano, E. V.

    2001-11-01

    The catalytic formation of ammonia synthesis through dimers N 2 and H 2 has been studied through Monte-Carlo simulation via a model based on lattice gas non-thermal Langmuir-Hinshelwood mechanism, which involves the precursor motion of H 2 molecule. The most interesting feature of this model is it yields a steady reactive window, which is separated by continuous and discontinuous irreversible phase transitions. The phase diagram is qualitatively similar to well-known ZGB model. The width of the window depends upon the mobility of precursors. The continuous transition disappears when mobility of precursors is extended to third nearest neighbourhood. The dependence of production rate on partial pressure of hydrogen is predicted by simple mathematical equations in our model. Some more interesting results are observed when reaction between precursors and chemisorbed hydrogen atoms is considered.

  12. Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility.

    PubMed

    Zhang, Li-Chuan; Qin, Guangzhao; Fang, Wu-Zhang; Cui, Hui-Juan; Zheng, Qing-Rong; Yan, Qing-Bo; Su, Gang

    2016-02-01

    By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (~1.45 eV) and a high hole mobility (of order 10000 cm(2)V(-1)S(-1)), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young's modulus (20-40 GPa) and an ultralow lattice thermal conductivity (<3 Wm(-1)K(-1) at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has a large negative Poisson's ratio of -0.17, thus could act as a 2D auxetic material. With these intriguing properties, tinselenidene could have wide potential applications in thermoelectrics, nanomechanics and optoelectronics.

  13. First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

    NASA Astrophysics Data System (ADS)

    D'Souza, Ransell; Mukherjee, Sugata

    2017-02-01

    We report the transport properties of monolayer and bilayer graphene from first-principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Grüneisen behavior in a certain range of chemical potentials. By substituting boron nitride in place of a carbon dimer of graphene, we predict a twofold increase in the Seebeck coefficient. A similar increase in the Seebeck coefficient for bilayer graphene under the influence of a small electric field ˜0.3 eV has been observed in our calculations. Graphene with impurities shows a systematic decrease of electrical conductivity and mobility. We have also calculated the lattice thermal conductivities of monolayer graphene and bilayer graphene using phonon BTE which show excellent agreement with experimental data available in the temperature range 300-700 K.

  14. Lattice EFT calculation of thermal properties of low-density neutron matter

    NASA Astrophysics Data System (ADS)

    Abe, T.; Seki, R.

    2011-09-01

    Thermal properties of low-density neutron matter are investigated by lattice calculation with nuclear effective field theory without pions up to the next-to-leading order. The 1S0 pairing gap is extracted near zero temperature at low densities. We find that the pairing gap is smaller than the BCS approximation with the conventional NN potentials, but not as small as those by various many-body calculations beyond BCS approximation. Our result is consistent with the recent Green's Function Monte Carlo calculation within the statistical errors. The critical temperature of the normal-to-superfluid phase transition and the pairing temperature scale are also extracted at low densities, and the phase diagram is given. We find that the physics of low-density neutron matter is clearly identified as being BCS-BEC crossover.

  15. Compounds of paired electrons and lattice solitons moving with supersonic velocity

    NASA Astrophysics Data System (ADS)

    Hennig, D.; Velarde, M. G.; Ebeling, W.; Chetverikov, A.

    2008-12-01

    We study the time evolution of two correlated electrons of opposite spin in an anharmonic lattice chain. The electrons are described quantum mechanically by the Hubbard model while the lattice is treated classically. The lattice units are coupled via Morse-Toda potentials. Interaction between the lattice and the electrons arises due to the dependence of the electron transfer-matrix element on the distance between neighboring lattice units. Localized configurations comprising a paired electron and a pair of lattice deformation solitons are constructed such that an associated energy functional is minimized. We investigate long-lived, stable pairing features. It is demonstrated that traveling pairs of lattice solitons serve as carriers for the paired electrons realizing coherent transport of the two correlated electrons. We also observe dynamical narrowing of the states, that is, starting from an initial double-peak profile of the electron probability distribution, a single-peak profile is adopted going along with enhancement of localization of the paired electrons. Interestingly, a parameter regime is identified for which supersonic transport of paired electrons is achieved.

  16. Robust thermal boundary conditions applicable to a wall along which temperature varies in lattice-gas cellular automata.

    PubMed

    Shim, Jae Wan; Gatignol, Renée

    2010-04-01

    We show that the heat exchange between fluid particles and boundary walls can be achieved by controlling the velocity change rate following the particles' collision with a wall in discrete kinetic theory, such as the lattice-gas cellular automata and the lattice Boltzmann method. We derive a relation between the velocity change rate and temperature so that we can control the velocity change rate according to a given temperature boundary condition. This relation enables us to deal with the thermal boundary whose temperature varies along a wall in contrast to the previous works of the lattice-gas cellular automata. In addition, we present simulation results to compare our method to the existing and give an example in a microchannel with a high temperature gradient boundary condition by the lattice-gas cellular automata.

  17. Thermal conductivity prediction of nanoscale phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique

    NASA Astrophysics Data System (ADS)

    Reinke, Charles M.; Su, Mehmet F.; Davis, Bruce L.; Kim, Bongsang; Hussein, Mahmoud I.; Leseman, Zayd C.; Olsson-III, Roy H.; El-Kady, Ihab

    2011-12-01

    Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC) can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.

  18. Lattice thermal conductivity of crystalline and amorphous silicon with and without isotopic effects from the ballistic to diffusive thermal transport regime

    SciTech Connect

    Park, Minkyu; Lee, In-Ho; Kim, Yong-Sung

    2014-07-28

    Thermal conductivity of a material is an important physical parameter in electronic and thermal devices, and as the device size shrinks down, its length-dependence becomes unable to be neglected. Even in micrometer scale devices, materials having a long mean free path of phonons, such as crystalline silicon (Si), exhibit a strong length dependence of the thermal conductivities that spans from the ballistic to diffusive thermal transport regime. In this work, through non-equilibrium molecular-dynamics (NEMD) simulations up to 17 μm in length, the lattice thermal conductivities are explicitly calculated for crystalline Si and up to 2 μm for amorphous Si. The Boltzmann transport equation (BTE) is solved within a frequency-dependent relaxation time approximation, and the calculated lattice thermal conductivities in the BTE are found to be in good agreement with the values obtained in the NEMD. The isotopic effects on the length-dependent lattice thermal conductivities are also investigated both in the crystalline and amorphous Si.

  19. Phase stability and lattice thermal conductivity reduction in CoSb{sub 3} skutterudites, doped with chalcogen atoms

    SciTech Connect

    Battabyal, M. Priyadarshini, B.; Gopalan, R.; Pradipkanti, L.; Satapathy, Dillip K.

    2016-07-15

    We report a significant reduction in the lattice thermal conductivity of the CoSb{sub 3} skuttertudites, doped with chalcogen atoms. Te/Se chalcogen atoms doped CoSb{sub 3} skutterudite samples (Te{sub 0.1}Co{sub 4}Sb{sub 12}, Se{sub 0.1}Co{sub 4}Sb{sub 12}, Te{sub 0.05}Se{sub 0.05}Co{sub 4}Sb{sub 12}) are processed by ball milling and spark plasma sintering. X-ray diffraction data combined with energy dispersive X-ray spectra indicate the doping of Te/Se chalcogen atoms in the skutterudite. The temperature dependent X-ray diffraction confirms the stability of the Te/Se doped CoSb{sub 3} skutterudite phase and absence of any secondary phase in the temperature range starting from 300 K to 773 K. The Raman spectroscopy reveals that different chalcogen dopant atoms cause different resonant optical vibrational modes between the dopant atom and the host CoSb{sub 3} skutterudite lattice. These optical vibrational modes do scatter heat carrying acoustic phonons in a different spectral range. It was found that among the Te/Se chalcogen atoms, Te atoms alter the host CoSb{sub 3} skutterudite lattice vibrations to a larger extent than Se atoms, and can potentially scatter more Sb related acoustic phonons. The Debye model of lattice thermal conductivity confirms that the resonant phonon scattering has important contributions to the reduction of lattice thermal conductivity in CoSb{sub 3} skutterudites doped with Te/Se chalcogen atoms. Lattice thermal conductivity ∼ 0.9 W/mK at 773 K is achieved in Te{sub 0.1}Co{sub 4}Sb{sub 12} skutterudites, which is the lowest value reported so far in CoSb{sub 3} skutterudites, doped with single Te chalcogen atom.

  20. Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory

    NASA Astrophysics Data System (ADS)

    George, Janine; Deringer, Volker L.; Wang, Ai; Müller, Paul; Englert, Ulli; Dronskowski, Richard

    2016-12-01

    Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to quantify the thermal motion of atoms in crystals. ADPs are commonly derived from diffraction experiments, but recent developments have also enabled their first-principles prediction using periodic density-functional theory (DFT). Here, we combine experiments and dispersion-corrected DFT to quantify lattice thermal expansion and ADPs in crystalline α-sulfur (S8), a prototypical elemental solid that is controlled by the interplay of covalent and van der Waals interactions. We begin by reporting on single-crystal and powder X-ray diffraction measurements that provide new and improved reference data from 10 K up to room temperature. We then use several popular dispersion-corrected DFT methods to predict vibrational and thermal properties of α-sulfur, including the anisotropic lattice thermal expansion. Hereafter, ADPs are derived in the commonly used harmonic approximation (in the computed zero-Kelvin structure) and also in the quasi-harmonic approximation (QHA) which takes the predicted lattice thermal expansion into account. At the PPBE+D3(BJ) level, the QHA leads to excellent agreement with experiments. Finally, more general implications of this study for theory and experiment are discussed.

  1. Lattice thermal expansion effects in pure and doped cordierite by time-of-flight neutron diffraction

    SciTech Connect

    Predecki, P.K.; Haas, J.; Faber, J. Jr.; Hitterman, R.L.

    1985-10-01

    The thermal expansion behavior of pure, Ge-doped and Li-doped hexagonal cordierites with respective compositions: 2Mg0 2Al2O3 5SiO2, 2Mg0 2Al2O3 4SiO2 GeO2, and 2Mg0 (2+x)Al2O3 (5-2x)SiO2 xLi2O with x = .174, was investigated using time-of-flight neutron powder diffraction at temperatures from 22 to 750C in vacuum. The data were refined in space group P6/mcc using the Rietveld method. The lattice thermal expansion curves of all 3 samples were quite similar. The negative c axis expansion is asociated with (1) displacement of the T2 cations generally toward the c axis channels and (2) changes in the distortion of the coupled T1/M tetrahedra/octahedra in the structure. Both contributions were present in all 3 samples but the first was more dominant in the Ge doped sample. The nature and origin of the distortions in T1 and M are discussed.

  2. Nontrivial contribution of Fröhlich electron-phonon interaction to lattice thermal conductivity of wurtzite GaN

    NASA Astrophysics Data System (ADS)

    Yang, Jia-Yue; Qin, Guangzhao; Hu, Ming

    2016-12-01

    The macroscopic thermal transport is fundamentally determined by the intrinsic interactions among microscopic electrons and phonons. In conventional insulators and semiconductors, phonons dominate the thermal transport, and the contribution of electron-phonon interaction (EPI) is negligible. However, in polar semiconductors, the Fröhlich electron-phonon coupling is strong and its influence on phononic thermal transport is of great significance. In this work, the effect of EPI on phonon dispersion and lattice thermal conductivity of wurtzite gallium nitride (GaN) is comprehensively investigated from the atomistic level by performing first-principles calculations. Due to the existence of relatively large electronegativity difference between Ga and N atoms, the Fröhlich coupling in wurtzite GaN is remarkably strong. Consequently, the lattice thermal conductivity of natural wurtzite GaN at room temperature is reduced by ˜24%-34% when including EPI, and the resulted thermal conductivity value is in better agreement with experiments. Furthermore, the scattering rate of phonons due to EPI, the intrinsic phonon-phonon interaction (PPI) as well as isotope disorder is computed and analyzed. It shows that the EPI scattering rate is comparable to PPI for low-frequency heat-carrying phonons. This work attempts to explore the mechanism of thermal transport beyond intrinsic PPI for polar semiconductors, with a great potential of thermal conductivity engineering for desired performance.

  3. Toxic pollutants emitted from thermal decomposition of phthalimide compounds.

    PubMed

    Chen, Kai; Mackie, John C; Wojtalewicz, Dominika; Kennedy, Eric M; Dlugogorski, Bogdan Z

    2011-03-15

    Phthalimide (PI) and tetrahydrophthalimide (THPI) are two structurally similar compounds extensively used as intermediates for the synthesis of variety of industrial chemicals. This paper investigates the thermal decomposition of PI and THPI under oxygen rich to oxygen lean conditions, quantifying the production of toxicants and explaining their formation pathways. The experiments involved a plug flow reactor followed by silica cartridges, activated charcoal trap and a condenser, with the decomposition products identified and quantified by Fourier transform infrared spectroscopy (FTIR), gas chromatography-mass spectrometry (GC-MS) and micro gas chromatography (μGC). The density functional theory (DFT) calculations served to obtain dissociation energies and reaction pathways, to elucidate the reaction mechanism. The oxidation of PI and THPI produced several toxic nitrogen-containing gases and volatile organic compounds, including hydrogen cyanide, isocyanic acid, nitrogen oxides, benzonitrile, maleimide and tentatively identified benzenemethanimine. The detection of dibenzo-p-dioxin (DD) and dibenzofuran (DF) suggests potential formation of the toxic persistent organic pollutants (POPs) in fires involving PI and THPI, in presence of a chlorine source. The oxidation of THPI produced 2-cyclohexen-1-one, a toxic unsaturated ketone. The results of the present study provide the data for quantitative risk assessments of emissions of toxicants in combustion processes involving PI and THPI. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity

    PubMed Central

    Li, Ronghan; Cheng, Xiyue; Xie, Qing; Sun, Yan; Li, Dianzhong; Li, Yiyi; Chen, Xing-Qiu

    2015-01-01

    By means of first-principles and ab initio tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topological feature can be confirmed by the presence of band inversion, the derived effective Z2 invariant and the non-trivial surface states with the presence of Dirac cones. Interestingly, our calculations further demonstrated that NaBi exhibits the uniquely combined properties between the electron-phonon coupling superconductivity in nice agreement with recent experimental measurements and the obviously anisotropic but extremely low thermal conductivity. The spin-orbit coupling effects greatly affect those properties. NaBi may provide a rich platform to study the relationship among metal, topology, superconductivity and thermal conductivity. PMID:25676863

  5. Advances in heat conduction models and approaches for the prediction of lattice thermal conductivity of dielectric materials

    NASA Astrophysics Data System (ADS)

    Saikia, Banashree

    2017-03-01

    An overview of predominant theoretical models used for predicting the thermal conductivities of dielectric materials is given. The criteria used for different theoretical models are explained. This overview highlights a unified theory based on temperature-dependent thermal-conductivity theories, and a drifting of the equilibrium phonon distribution function due to normal three-phonon scattering processes causes transfer of phonon momentum to (a) the same phonon modes (KK-S model) and (b) across the phonon modes (KK-H model). Estimates of the lattice thermal conductivities of LiF and Mg2Sn for the KK-H model are presented graphically.

  6. Novel correlation of Schottky constants with lattice energies for II-VI and I-VII compounds

    SciTech Connect

    Wiedemeier, Heribert

    2010-10-15

    Correlations of computed Schottky constants (K{sub S}=[V''{sub Zn}][V{sub S}{sup ..}]) with structural and thermodynamic properties showed linear dependences of log K{sub S} on the lattice energies for the Zn-, Cd-, Hg-, Mg-, and Sr-chalcogenides and for the Na- and K-halides. These findings suggest a basic relation between the Schottky constants and the lattice energies for these families of compounds from different parts of the Periodic Table, namely, {Delta}H{sub T,L}{sup o}=-(2.303nRT log K{sub S})+2.303nRm{sub b}+2.303nRTi{sub b}. {Delta}H{sub T,L}{sup o} is the experimental (Born-Haber) lattice energy (enthalpy), n is a constant approximately equal to the formal valence (charge) of the material, m{sub b} and i{sub b} are the slope and intercept, respectively, of the intercept b (of the log K{sub S} versus {Delta}H{sub L}{sup o} linear relation) versus the reciprocal temperature. The results of this work also provide an empirical correlation between the Gibbs free energy of vacancy formation and the lattice energy. - Graphical abstract: For the Zn-chalcogenides, the quantities n and I{sub e} are 2.007 and 650.3 kcal (2722 kJ), respectively. For the other groups of compounds, they are approximately equal to the formal valences and ionization energies of the metals: Log K{sub S{approx}}-(2.303nRT){sup -1} (0.99{Delta}H{sup o}{sub T,L}-I{sub e}).

  7. Geometrically frustrated GdInO3: An exotic system to study negative thermal expansion and spin-lattice coupling

    NASA Astrophysics Data System (ADS)

    Paul, Barnita; Chatterjee, Swastika; Roy, Anushree; Midya, A.; Mandal, P.; Grover, Vinita; Tyagi, A. K.

    2017-02-01

    In this article, we report negative thermal expansion and spin frustration in hexagonal GdInO3. Rietveld refinements of the x-ray diffraction patterns reveal that the negative thermal expansion in the temperature range of 50-100 K stems from the triangular lattice of Gd3 + ions. The downward deviation of the low-temperature inverse susceptibility (χ-1) versus T plot from the Curie-Weiss law and the large value of the ratio, | θCW|/ TN>28 , where θCW and TN are respectively Curie-Weiss and Neel temperature, indicate a strong spin frustration, which inhibits long-range magnetic ordering down to 1.8 K. Magnetostriction measurements clearly demonstrate a spin-lattice coupling in the system. Low-temperature anomalous phonon softening, as obtained from temperature-dependent Raman measurements, also reveals the same. Our experimental observations are supported by first-principles density functional theory calculations of the electronic and phonon dispersion in GdInO3. The calculations suggest that the GdInO3 lattice is highly frustrated at low temperature. Further, the calculated normal mode frequencies of the Gd-related Γ point phonon modes reveal significant magnetoelastic coupling in this system. The competitive role of magnetic interaction energy and thermal stabilization energy in determining the change in interatomic distances is the possible origin for the negative thermal expansion in GdInO3 over a limited range of temperature.

  8. Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water.

    PubMed

    Romero-Vargas Castrillón, Santiago; Matysiak, Silvina; Stillinger, Frank H; Rossky, Peter J; Debenedetti, Pablo G

    2012-08-23

    We investigate the thermal stability of helical hydrophobic oligomers using a three-dimensional, water-explicit lattice model and the Wang-Landau Monte Carlo method. The degree of oligomer helicity is controlled by the parameter ε(mm) < 0, which mimics monomer-monomer hydrogen bond interactions leading to the formation of helical turns in atomistic proteins. We vary |ε(mm)| between 0 and 4.5 kcal/mol and therefore investigate systems ranging from flexible homopolymers (i.e., those with no secondary structure) to helical oligomers that are stable over a broad range of temperatures. We find that systems with |ε(mm)| ≤ 2.0 kcal/mol exhibit a broad thermal unfolding transition at high temperature, leading to an ensemble of random coils. In contrast, the structure of conformations involved in a second, low-temperature, transition is strongly dependent on |ε(mm)|. Weakly helical oligomers are observed when |ε(mm)| ≤ 1.0 kcal/mol and exhibit a low-temperature, cold-unfolding-like transition to an ensemble of strongly water-penetrated globular conformations. For higher |ε(mm)| (1.7 kcal/mol ≤ |ε(mm)| ≤ 2.0 kcal/mol), cold unfolding is suppressed, and the low-temperature conformational transition becomes a "crystallization", in which a "molten" helix is transformed into a defect-free helix. The molten helix preserves ≥50% of the helical contacts observed in the "crystal" at a lower temperature. When |ε(mm)| = 4.5 kcal/mol, we find that conformational transitions are largely suppressed within the range of temperatures investigated.

  9. Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility

    NASA Astrophysics Data System (ADS)

    Zhang, Li-Chuan; Qin, Guangzhao; Fang, Wu-Zhang; Cui, Hui-Juan; Zheng, Qing-Rong; Yan, Qing-Bo; Su, Gang

    2016-02-01

    By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (~1.45 eV) and a high hole mobility (of order 10000 cm2V‑1S‑1), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young’s modulus (20–40 GPa) and an ultralow lattice thermal conductivity (<3 Wm‑1K‑1 at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has a large negative Poisson’s ratio of ‑0.17, thus could act as a 2D auxetic material. With these intriguing properties, tinselenidene could have wide potential applications in thermoelectrics, nanomechanics and optoelectronics.

  10. Enhanced thermoelectric performance in PbTe-based superlattice structures from reduction of lattice thermal conductivity

    NASA Astrophysics Data System (ADS)

    Caylor, J. C.; Coonley, K.; Stuart, J.; Colpitts, T.; Venkatasubramanian, R.

    2005-07-01

    We have fabricated two-dimensional n-type PbTe /PbTe0.75Se0.25 structures using an evaporation process. In optimized films exhibiting a high-quality superlattice structure, a significant reduction in lattice thermal conductivity has been experimentally measured. The reduction would indicate enhanced thermoelectric device performance compared to standard PbTeSe alloys given that the electrical components, specifically, the Seebeck coefficient and electrical resistivity, were not observed to deteriorate from bulk values. The analysis of these films shows continuous layers with a true two-dimensional superlattice structure, as opposed to the PbTe /PbSe system that exhibits zero-dimensional structures from self-assembly. The room-temperature measurement of cross-plane figure-of-merit in a n-type PbTe /PbTe0.75Se0.25 device structure by the transient method has been combined with temperature-dependent measurements of in-plane resistivity and Seebeck coefficient to yield evidence of enhanced thermoelectric performance. The similarities and differences between the superlattice in the PbTe /PbTe0.75Se0.25 system and the Bi2Te3/Sb2Te3 material system are presented.

  11. Lattice water molecules tuned spin-crossover for an iron(II) complex with thermal hysteresis.

    PubMed

    Luo, Yang-Hui; Yang, Li-Jing; Liu, Qing-Ling; Ling, Yang; Wang, Wei; Sun, Bai-Wang

    2014-11-28

    A new iron(II) complex based on the 4,4'-dimethyl-2,2'-bipyridine ligand [Fe(4,4'-dmbpy)3(ClO4)(SCN)·3H2O (1·3H2O)] has been prepared and characterized. Structural studies and Hirshfeld surface analysis for complex 1·3H2O at three different temperatures (300, 240 and 130 K) are described. The UV-vis absorption spectrum of a water-free sample (1) in methanol solution and magnetic susceptibility measurements for solid-state samples 1·3H2O and 1 revealed that the removal of lattice water molecules from complex 1·3H2O changed the magnetic properties from the low-spin state (1·3H2O) to the complete spin-crossover (1) between 350-220 K with a thermal hysteresis of 7 K, and was accompanied by a colour change from brown to red.

  12. Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility

    PubMed Central

    Zhang, Li-Chuan; Qin, Guangzhao; Fang, Wu-Zhang; Cui, Hui-Juan; Zheng, Qing-Rong; Yan, Qing-Bo; Su, Gang

    2016-01-01

    By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (~1.45 eV) and a high hole mobility (of order 10000 cm2V−1S−1), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young’s modulus (20–40 GPa) and an ultralow lattice thermal conductivity (<3 Wm−1K−1 at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has a large negative Poisson’s ratio of −0.17, thus could act as a 2D auxetic material. With these intriguing properties, tinselenidene could have wide potential applications in thermoelectrics, nanomechanics and optoelectronics. PMID:26830330

  13. Phonon-induced diamagnetic force and its effect on the lattice thermal conductivity.

    PubMed

    Jin, Hyungyu; Restrepo, Oscar D; Antolin, Nikolas; Boona, Stephen R; Windl, Wolfgang; Myers, Roberto C; Heremans, Joseph P

    2015-06-01

    Phonons are displacements of atoms around their rest positions in a crystalline solid. They carry sound and heat, but are not classically associated with magnetism. Here, we show that phonons are, in fact, sensitive to magnetic fields, even in diamagnetic materials. We do so by demonstrating experimentally that acoustic phonons in a diamagnetic semiconductor (InSb) scatter more strongly from one another when a magnetic field is applied. We attribute this observation to the magnetic-field sensitivity of the anharmonicity of the interatomic bonds that govern the probability of phonon-phonon interactions. The displacements of atoms locally affect the orbital motion of valence band electrons, which, in the presence of an external magnetic field, spatially modulates the orbital diamagnetism around the displaced atoms. The spatial gradient in magnetic moment results in an anharmonic magnetic force exerted on the displaced atom. The process is modelled by ab initio calculations that, without the use of a single adjustable parameter, reproduce the observed 12% decrease in the lattice thermal conductivity under a 7 T magnetic field at a temperature of 5.2 K.

  14. Reduction of the temperature jump in the immersed boundary-thermal lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Seta, Takeshi; Hayashi, Kosuke; Tomiyama, Akio

    2015-11-01

    We analytically and numerically investigate the boundary errors computed by the immersed boundary-thermal lattice Boltzmann method (IB-TLBM) with the two-relaxation-time (TRT) collision operator. In the linear collision operator of the TRT, we decompose the distribution function into symmetric and antisymmetric components and define the relaxation parameters for each part. We derive the theoretical relation between the relaxation parameters for the symmetric and antisymmetric parts of the distribution function so as to eliminate the temperature jump. The simple TRT collision operator succeeds in reducing the temperature jump occurring at the high relaxation time in the IB-TLBM calculation. The porous plate problem numerically and analytically demonstrate that the velocity squared terms should be neglected in the equilibrium distribution function in order to eliminate the effect of the advection velocity on the temperature jump in the IB-TLBMs. The passive scalar model without the velocity squared terms more accurately calculates the incompressible temperature equation in the IB-TLBMs, compared to the double distribution model, which is based on the relation of the distribution function gk = (ek - u)2fk / 2 . We apply the passive scalar model without the velocity squared terms to the simulation of the natural convection between a hot circular cylinder and a cold square enclosure. The proposed method adequately sets the boundary values and provides reasonable average Nusselt numbers and maximum absolute values of the stream function.

  15. Structure optimisation by thermal cycling for the hydrophobic-polar lattice model of protein folding

    NASA Astrophysics Data System (ADS)

    Günther, Florian; Möbius, Arnulf; Schreiber, Michael

    2017-03-01

    The function of a protein depends strongly on its spatial structure. Therefore the transition from an unfolded stage to the functional fold is one of the most important problems in computational molecular biology. Since the corresponding free energy landscapes exhibit huge numbers of local minima, the search for the lowest-energy configurations is very demanding. Because of that, efficient heuristic algorithms are of high value. In the present work, we investigate whether and how the thermal cycling (TC) approach can be applied to the hydrophobic-polar (HP) lattice model of protein folding. Evaluating the efficiency of TC for a set of two- and three-dimensional examples, we compare the performance of this strategy with that of multi-start local search (MSLS) procedures and that of simulated annealing (SA). For this aim, we incorporated several simple but rather efficient modifications into the standard procedures: in particular, a strong improvement was achieved by also allowing energy conserving state modifications. Furthermore, the consideration of ensembles instead of single samples was found to greatly improve the efficiency of TC. In the framework of different benchmarks, for all considered HP sequences, we found TC to be far superior to SA, and to be faster than Wang-Landau sampling.

  16. Significant reduction of lattice thermal conductivity due to phonon confinement in graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Nissimagoudar, A. S.; Sankeshwar, N. S.

    2014-06-01

    Lattice thermal conductivity, κp, of suspended and supported graphene nanoribbons (GNRs) is studied over a wide temperature range, taking into account the dispersive nature of confined acoustic phonon modes. Employing a modified Callaway model, an expression for κp is developed, considering the explicit contributions from in-plane longitudinal, transverse, and torsional acoustic, and out-of-plane flexural acoustic phonon modes. Numerical calculations of κp(T) are presented assuming the confined acoustic phonons to be scattered by sample boundaries, impurities, and other phonons via both normal and umklapp processes. The effect of phonon confinement is to modify the phonon group velocities and the temperature dependence of κp. In a suspended 5-nm-wide GNR at room temperature, a decrease in κp by ˜70% is predicted. Our study brings out the relative importance of the contributing phonon modes and reveals the influence of flexural phonons on κp as a marked shoulder at low temperatures. The role of the various sample-dependent scattering mechanisms is examined. The substrate, in supported GNRs, is shown to curtail the phonon mean free path and suppress the low-temperature κp. Our results are in good agreement with recent experimental data of Bae et al. [M. H. Bae, Z. Li, Z. Aksamija, P. N. Martin, F. Xiong, Z. Y. Ong, I. Knezevic, and E. Pop, Nat. Commun. 4, 1734 (2013), 10.1038/ncomms2755] for supported GNRs.

  17. Lattice thermal conductivity of nanostructured thermoelectric materials based on PbTe

    NASA Astrophysics Data System (ADS)

    Koh, Yee Kan; Vineis, C. J.; Calawa, S. D.; Walsh, M. P.; Cahill, David G.

    2009-04-01

    We report the through-thickness lattice thermal conductivity Λl of (PbTe)1-x/(PbSe)x nanodot superlattices (NDSLs) over a wide range of periods 5 nm≤h≤50 nm, compositions 0.15≤x≤0.25, growth temperatures 550 K≤Tg≤620 K, and growth rates 1 μm h-1≤R≤4 μm h-1. All of our measurements approach Λl of bulk homogenous PbTe1-xSex alloys with the same average composition. For 5 nm≤h≤50 nm, Λl is independent of h; a result we attribute to short mean-free paths of phonons in PbTe and small acoustic impedance mismatch between PbTe/PbSe. We alloyed the PbTe layers of four NDSLs with SnTe up to a mole fraction y =18%; Λl is reduced by <25%.

  18. Structural deformation of the S =1 kagome-lattice compound KV3Ge2O9

    NASA Astrophysics Data System (ADS)

    Takagi, Eigo; Aoyama, Takuya; Hara, Shigeo; Sato, Hirohiko; Kimura, Tsuyoshi; Wakabayashi, Yusuke

    2017-03-01

    The dielectric and structural properties of the S =1 kagome antiferromagnet KV3Ge2O9 are examined. The low-temperature structure below 50 K is orthorhombic with a typical correlation length of 8 nm. While the high-temperature hexagonal phase can be considered C -centered orthorhombic, the C -centered symmetry is broken below 50 K. The low-temperature symmetry does not support the simplex solid state, which is the theoretically expected ground state for the S =1 kagome lattice. Above 60 K, incommensurate lattice modulation is observed. The lock-in transition suggests that the origin of the orthorhombic deformation is the development of a short-range magnetic ordering.

  19. Transition to and from the skyrmion lattice phase by electric fields in a magnetoelectric compound

    NASA Astrophysics Data System (ADS)

    Okamura, Y.; Kagawa, F.; Seki, S.; Tokura, Y.

    2016-09-01

    Dissipation-less electric control of magnetic state variable is an important target of contemporary spintronics. The non-volatile control of magnetic skyrmions, nanometre-sized spin-swirling objects, with electric fields may exemplify this goal. The skyrmion-hosting magnetoelectric chiral magnet Cu2OSeO3 provides a unique platform for the implementation of such control; however, the hysteresis that accompanies the first-order transition associated with the skyrmion phase is negligibly narrow in practice. Here we demonstrate another method that functions irrespective of the transition boundary. Combination of magnetic-susceptibility measurements and microwave spectroscopy reveals that although the metastable skyrmion lattice is normally hidden behind a more thermodynamically stable conical phase, it emerges under electric fields and persists down to the lowest temperature. Once created, this metastable skyrmion lattice remains without electric fields, establishing a bistability distinct from the transition hysteresis. This bistability thus enables non-volatile electric-field control of the skyrmion lattice even in temperature/magnetic-field regions far from the transition boundary.

  20. Transition to and from the skyrmion lattice phase by electric fields in a magnetoelectric compound

    PubMed Central

    Okamura, Y.; Kagawa, F.; Seki, S.; Tokura, Y.

    2016-01-01

    Dissipation-less electric control of magnetic state variable is an important target of contemporary spintronics. The non-volatile control of magnetic skyrmions, nanometre-sized spin-swirling objects, with electric fields may exemplify this goal. The skyrmion-hosting magnetoelectric chiral magnet Cu2OSeO3 provides a unique platform for the implementation of such control; however, the hysteresis that accompanies the first-order transition associated with the skyrmion phase is negligibly narrow in practice. Here we demonstrate another method that functions irrespective of the transition boundary. Combination of magnetic-susceptibility measurements and microwave spectroscopy reveals that although the metastable skyrmion lattice is normally hidden behind a more thermodynamically stable conical phase, it emerges under electric fields and persists down to the lowest temperature. Once created, this metastable skyrmion lattice remains without electric fields, establishing a bistability distinct from the transition hysteresis. This bistability thus enables non-volatile electric-field control of the skyrmion lattice even in temperature/magnetic-field regions far from the transition boundary. PMID:27580648

  1. Magnetic structure of the antiferromagnetic Kondo lattice compounds CeRhAl₄Si₂ and CeIrAl₄Si₂.

    PubMed

    Ghimire, N J; Calder, S; Janoschek, M; Bauer, E D

    2015-06-24

    We have investigated the magnetic ground state of the antiferromagnetic Kondo-lattice compounds CeMAl4Si2(M = Rh, Ir) using neutron powder diffraction. Although both of these compounds show two magnetic transitions T(N1) and T(N2) in the bulk properties measurements, evidence for magnetic long-range order was only found below the lower transition T(N2). Analysis of the diffraction profiles reveals a commensurate antiferromagnetic structure with a propagation vector k = (0, 0, 1/2). The magnetic moment in the ordered state of CeRhAl4Si2 and CeIrAl4Si2 were determined to be 1.14(2) and 1.41(3) μ(B) Ce(-1), respectively, and are parallel to the crystallographic c-axis in agreement with magnetic susceptibility measurements.

  2. Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Murray, Daw S.; Bauschlicher, Charles W., Jr.

    2011-01-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. Agreement with available experimental data is good.

  3. Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations

    NASA Astrophysics Data System (ADS)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2011-10-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations, which can be identified with mixed metal-Boron optical phonon modes. Results for temperatures from 300K to 1000K are presented.

  4. Crystalline electric field and lattice contributions to thermodynamic properties of PrGaO3: specific heat and thermal expansion

    NASA Astrophysics Data System (ADS)

    Senyshyn, A.; Schnelle, W.; Vasylechko, L.; Ehrenberg, H.; Berkowski, M.

    2007-04-01

    The low-temperature heat capacity of perovskite-type PrGaO3 has been measured in the temperature range from 2 to 320 K. Thermodynamic standard values at 298.15 K are reported. An initial Debye temperature θD(0) = (480 ± 10) K was determined by fitting the calculated lattice heat capacity. The entropy of the derived Debye temperature functions agrees well with values calculated from thermal displacement parameters and from atomistic simulations. The thermal expansion and the Grüneisen parameter, arising from a coupling of crystal field states of Pr3+ ion and phonon modes at low temperature, were analysed.

  5. Ba-filled Ni–Sb–Sn based skutterudites with anomalously high lattice thermal conductivity

    DOE PAGES

    Paschinger, W.; Rogl, Gerda; Grytsiv, A.; ...

    2016-06-21

    Here, in this study, novel filled skutterudites BayNi4Sb12-xSnx (ymax = 0.93) have been prepared by arc melting followed by annealing at 250, 350 and 450°C up to 30 days in vacuum-sealed quartz vials. Extension of the homogeneity region, solidus temperatures and structural investigations were performed for the skutterudite phase in the ternary Ni–Sn–Sb and in the quaternary Ba–Ni–Sb–Sn systems. Phase equilibria in the Ni–Sn–Sb system at 450°C were established by means of Electron Probe Microanalysis (EPMA) and X-ray Powder Diffraction (XPD). With rather small cages Ni4(Sb,Sn)12, the Ba–Ni–Sn–Sb skutterudite system is perfectly suited to study the influence of filler atomsmore » on the phonon thermal conductivity. Single-phase samples with the composition Ni4Sb8.2Sn3.8, Ba0.42Ni4Sb8.2Sn3.8 and Ba0.92Ni4Sb6.7Sn5.3 were used to measure their physical properties, i.e. temperature dependent electrical resistivity, Seebeck coefficient and thermal conductivity. The resistivity data demonstrate a crossover from metallic to semiconducting behaviour. The corresponding gap width was extracted from the maxima in the Seebeck coefficient data as a function of temperature. Single crystal X-ray structure analyses at 100, 200 and 300 K revealed the thermal expansion coefficients as well as Einstein and Debye temperatures for Ba0.73Ni4Sb8.1Sn3.9 and Ba0.95Ni4Sb6.1Sn5.9. These data were in accordance with the Debye temperatures obtained from the specific heat (4.4 K < T < 140 K) and Mössbauer spectroscopy (10 K < T < 290 K). Rather small atom displacement parameters for the Ba filler atoms indicate a severe reduction in the “rattling behaviour” consistent with the high levels of lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni4Sb8.2Sn3.8 to 116 GPa for Ba0.92Ni4Sb6.7Sn5.3. The thermal expansion coefficients were 11.8 × 10-6 K-1 for Ni4Sb8.2Sn3.8 and 13.8 × 10-6 K-1 for Ba0.92Ni4

  6. Ba-filled Ni–Sb–Sn based skutterudites with anomalously high lattice thermal conductivity

    SciTech Connect

    Paschinger, W.; Rogl, Gerda; Grytsiv, A.; Michor, H.; Heinrich, P. R.; Mueller, H.; Puchegger, S.; Klobes, B.; Hermann, Raphael P.; Reinecker, M.; Eisenmenger-Sitter, Ch.; Broz, P.; Bauer, Ernst; Giester, G.; Zehetbauer, M.; Rogl, Peter F.

    2016-06-21

    lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni4Sb8.2Sn3.8 to 116 GPa for Ba0.92Ni4Sb6.7Sn5.3. The thermal expansion coefficients were 11.8 × 10-6 K-1 for Ni4Sb8.2Sn3.8 and 13.8 × 10-6 K-1 for Ba0.92Ni4Sb6.7Sn5.3. The room temperature Vickers hardness values vary within the range from 2.6 GPa to 4.7 GPa. Lastly, severe plastic deformation via high-pressure torsion was used to introduce nanostructuring; however, the physical properties before and after HPT showed no significant effect on the materials thermoelectric behaviour.

  7. Ba-filled Ni–Sb–Sn based skutterudites with anomalously high lattice thermal conductivity

    SciTech Connect

    Paschinger, W.; Rogl, Gerda; Grytsiv, A.; Michor, H.; Heinrich, P. R.; Mueller, H.; Puchegger, S.; Klobes, B.; Hermann, Raphael P.; Reinecker, M.; Eisenmenger-Sitter, Ch.; Broz, P.; Bauer, Ernst; Giester, G.; Zehetbauer, M.; Rogl, Peter F.

    2016-06-21

    lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni4Sb8.2Sn3.8 to 116 GPa for Ba0.92Ni4Sb6.7Sn5.3. The thermal expansion coefficients were 11.8 × 10-6 K-1 for Ni4Sb8.2Sn3.8 and 13.8 × 10-6 K-1 for Ba0.92Ni4Sb6.7Sn5.3. The room temperature Vickers hardness values vary within the range from 2.6 GPa to 4.7 GPa. Lastly, severe plastic deformation via high-pressure torsion was used to introduce nanostructuring; however, the physical properties before and after HPT showed no significant effect on the materials thermoelectric behaviour.

  8. Ba-filled Ni-Sb-Sn based skutterudites with anomalously high lattice thermal conductivity.

    PubMed

    Paschinger, W; Rogl, G; Grytsiv, A; Michor, H; Heinrich, P R; Müller, H; Puchegger, S; Klobes, B; Hermann, R P; Reinecker, M; Eisenmenger-Sitter, Ch; Broz, P; Bauer, E; Giester, G; Zehetbauer, M; Rogl, P F

    2016-07-05

    Novel filled skutterudites BayNi4Sb12-xSnx (ymax = 0.93) have been prepared by arc melting followed by annealing at 250, 350 and 450 °C up to 30 days in vacuum-sealed quartz vials. Extension of the homogeneity region, solidus temperatures and structural investigations were performed for the skutterudite phase in the ternary Ni-Sn-Sb and in the quaternary Ba-Ni-Sb-Sn systems. Phase equilibria in the Ni-Sn-Sb system at 450 °C were established by means of Electron Probe Microanalysis (EPMA) and X-ray Powder Diffraction (XPD). With rather small cages Ni4(Sb,Sn)12, the Ba-Ni-Sn-Sb skutterudite system is perfectly suited to study the influence of filler atoms on the phonon thermal conductivity. Single-phase samples with the composition Ni4Sb8.2Sn3.8, Ba0.42Ni4Sb8.2Sn3.8 and Ba0.92Ni4Sb6.7Sn5.3 were used to measure their physical properties, i.e. temperature dependent electrical resistivity, Seebeck coefficient and thermal conductivity. The resistivity data demonstrate a crossover from metallic to semiconducting behaviour. The corresponding gap width was extracted from the maxima in the Seebeck coefficient data as a function of temperature. Single crystal X-ray structure analyses at 100, 200 and 300 K revealed the thermal expansion coefficients as well as Einstein and Debye temperatures for Ba0.73Ni4Sb8.1Sn3.9 and Ba0.95Ni4Sb6.1Sn5.9. These data were in accordance with the Debye temperatures obtained from the specific heat (4.4 K < T < 140 K) and Mössbauer spectroscopy (10 K < T < 290 K). Rather small atom displacement parameters for the Ba filler atoms indicate a severe reduction in the "rattling behaviour" consistent with the high levels of lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni4Sb8.2Sn3.8 to 116 GPa for Ba0.92Ni4Sb6.7Sn5.3. The thermal expansion coefficients were 11.8 × 10(-6) K(-1) for Ni4Sb8.2Sn3.8 and 13.8 × 10(-6) K(-1) for Ba0.92Ni4Sb6.7Sn5.3. The room temperature Vickers

  9. First-Principles Prediction of Ultralow Lattice Thermal Conductivity of Dumbbell Silicene: A Comparison with Low-Buckled Silicene.

    PubMed

    Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Yuanfeng; Zhang, Rongjun; Lu, Hongliang; Zhang, David Wei; Zhu, Heyuan

    2016-08-17

    The dumbbell structure of two-dimensional group IV material offers alternatives to grow thin films for diverse applications. Thermal properties are important for these applications. We obtain the lattice thermal conductivity of low-buckled (LB) and dumbbell (DB) silicene by using first-principles calculations and the Boltzmann transport equation for phonons. For LB silicene, the calculated lattice thermal conductivity with naturally occurring isotope concentrations is 27.72 W/mK. For DB silicene, the calculated value is 2.86 W/mK. The thermal conductivity for DB silicene is much lower than LB silicene due to stronger phonon scattering. Our results will induce further theoretical and experimental investigations on the thermoelectric (TE) properties of DB silicene. The size-dependent thermal conductivity in both LB and DB silicene is investigated as well for designing TE devices. This work sheds light on the manipulation of phonon transport in two-dimensional group IV materials by dumbbell structure formed from the addition of adatoms.

  10. Strong effect of electron-phonon interaction on the lattice thermal conductivity in 3C-SiC

    NASA Astrophysics Data System (ADS)

    Wang, Tianshi; Gui, Zhigang; Janotti, Anderson; Ni, Chaoying; Karandikar, Prashant

    2017-08-01

    3C-SiC is a promising semiconductor for many applications where doping and heat dissipation are fundamental parameters in the device design. However, the variation of thermal conductivity with carrier concentration remains to be explored. Using density functional theory, we computed the lattice thermal conductivity in intrinsic and doped 3C-SiC with charge carrier concentrations in the range of 1017 to 10 21cm-3 . From the calculated phonon dispersion, group velocities, and phonon-phonon scattering rates for undoped bulk 3C-SiC, we obtain a thermal conductivity of 491 W/m K at 300 K. In the case of doped 3C-SiC, we find that the lattice thermal conductivity is strongly reduced at high carrier concentrations. We also predict the effects of electron-phonon interaction (EPI) to be much stronger for hole- than electron-doped material, which is explained by the features of the electronic band structure near the band edges. In the limit of high carrier concentration of 10 21cm-3 , the thermal conductivity drops by 57% for hole and 32% for electron doping. Our results and analysis provide an in-depth understanding of phonon transport for the design of novel SiC-based electronics.

  11. A nonlocal Fourier's law and its application to the heat conduction of one-dimensional and two-dimensional thermal lattices

    NASA Astrophysics Data System (ADS)

    Challamel, Noël; Grazide, Cécile; Picandet, Vincent; Perrot, Arnaud; Zhang, Yingyan

    2016-06-01

    This study focuses on heat conduction in unidimensional lattices also known as microstructured rods. The lattice thermal properties can be representative of concentrated thermal interface phases in one-dimensional segmented rods. The exact solution of the linear time-dependent spatial difference equation associated with the lattice problem is presented for some given initial and boundary conditions. This exact solution is compared to the quasicontinuum approximation built by continualization of the lattice equations. A rational-based asymptotic expansion of the pseudo-differential problem leads to an equivalent nonlocal-type Fourier's law. The differential nonlocal Fourier's law is analysed with respect to thermodynamic models available in the literature, such as the Guyer-Krumhansl-type equation. The length scale of the nonlocal heat law is calibrated with respect to the lattice spacing. An error analysis is conducted for quantifying the efficiency of the nonlocal model to capture the lattice evolution problem, as compared to the local model. The propagation of error with the nonlocal model is much slower than that in its local counterpart. A two-dimensional thermal lattice is also considered and approximated by a two-dimensional nonlocal heat problem. It is shown that nonlocal and continualized heat equations both approximate efficiently the two-dimensional thermal lattice response. These extended continuous heat models are shown to be good candidates for approximating the heat transfer behaviour of microstructured rods or membranes.

  12. Lattice thermal conductivity of MgSiO3 perovskite and post-perovskite at the core-mantle boundary

    NASA Astrophysics Data System (ADS)

    Ohta, K.; Yagi, T.; Taketoshi, N.; Hirose, K.; Komabayashi, T.; Baba, T.; Ohishi, Y.; Hernlund, J. W.

    2011-12-01

    Heat in the Earth's interior is transported dominantly by convection in the mantle and core, and by conduction at thermal boundary layers. The thermal conductivity of the bottom thermal boundary layer of the mantle determines the magnitude of heat flux from the core, and is intimately related to the formation of mantle plumes, the long-term thermal evolution of both mantle and core, and the driving force for generation of the geomagnetic field (Lay et al. 2008). However, the thermal conductivity and diffusivity have been poorly constrained at the high pressures of Earth's lowermost mantle. Previous estimates of the thermal conductivity in this region ranged widely between 5 and 30 W/m/K, and it has been often assumed to be 10 W/m/K (Lay et al. 2006). The lattice thermal diffusivity of MgSiO3 perovskite, a primary mineral in the Earth's lower mantle, has only been measured at 1 bar (Osako and Ito 1991). And the thermal diffusivity of post-perovskite has not been investigated so far. We measured the lattice component of thermal diffusivities of both MgSiO3 perovskite and post-perovskite to 144 GPa using a light pulse thermoreflectance technique in a diamond anvil cell (Yagi et al. 2011). The estimated lattice thermal conductivity of perovskite-dominant lowermost mantle is about 9 W/m/K, while post-perovskite-dominant one exhibits ~50% higher diffusivity than perovskite at equivalent pressure. Since many previous calculations assumed a lowermost mantle conductivity of 10 W/m/K, compatible with values obtained in this study, the present findings do not significantly alter the magnitude of heat flow from the core estimated using the post-perovskite double-crossing model (e.g., Lay et al. 2006). Indeed, the present results continue to support the notion of high core-mantle boundary heat flow along with a large degree of secular cooling necessary to sustain a geodynamo even in the absence of an inner core.

  13. Massively parallel sampling of lattice proteins reveals foundations of thermal adaptation

    NASA Astrophysics Data System (ADS)

    Venev, Sergey V.; Zeldovich, Konstantin B.

    2015-08-01

    Evolution of proteins in bacteria and archaea living in different conditions leads to significant correlations between amino acid usage and environmental temperature. The origins of these correlations are poorly understood, and an important question of protein theory, physics-based prediction of types of amino acids overrepresented in highly thermostable proteins, remains largely unsolved. Here, we extend the random energy model of protein folding by weighting the interaction energies of amino acids by their frequencies in protein sequences and predict the energy gap of proteins designed to fold well at elevated temperatures. To test the model, we present a novel scalable algorithm for simultaneous energy calculation for many sequences in many structures, targeting massively parallel computing architectures such as graphics processing unit. The energy calculation is performed by multiplying two matrices, one representing the complete set of sequences, and the other describing the contact maps of all structural templates. An implementation of the algorithm for the CUDA platform is available at http://www.github.com/kzeldovich/galeprot and calculates protein folding energies over 250 times faster than a single central processing unit. Analysis of amino acid usage in 64-mer cubic lattice proteins designed to fold well at different temperatures demonstrates an excellent agreement between theoretical and simulated values of energy gap. The theoretical predictions of temperature trends of amino acid frequencies are significantly correlated with bioinformatics data on 191 bacteria and archaea, and highlight protein folding constraints as a fundamental selection pressure during thermal adaptation in biological evolution.

  14. Development of novel thermoelectric materials by reduction of lattice thermal conductivity.

    PubMed

    Wan, Chunlei; Wang, Yifeng; Wang, Ning; Norimatsu, Wataru; Kusunoki, Michiko; Koumoto, Kunihito

    2010-08-01

    Thermal conductivity is one of the key parameters in the figure of merit of thermoelectric materials. Over the past decade, most progress in thermoelectric materials has been made by reducing their thermal conductivity while preserving their electrical properties. The phonon scattering mechanisms involved in these strategies are reviewed here and divided into three groups, including (i) disorder or distortion of unit cells, (ii) resonant scattering by localized rattling atoms and (iii) interface scattering. In addition, we propose construction of a 'natural superlattice' in thermoelectric materials by intercalating an MX layer into the van der Waals gap of a layered TX2 structure which has a general formula of (MX)1+x (TX2) n (M=Pb, Bi, Sn, Sb or a rare earth element; T=Ti, V, Cr, Nb or Ta; X=S or Se and n=1, 2, 3). We demonstrate that one of the intercalation compounds (SnS)1.2(TiS2)2 has better thermoelectric properties compared with pure TiS2 in the direction parallel to the layers, as the electron mobility is maintained while the phonon transport is significantly suppressed owing to the reduction in the transverse phonon velocities.

  15. Development of novel thermoelectric materials by reduction of lattice thermal conductivity

    PubMed Central

    Wan, Chunlei; Wang, Yifeng; Wang, Ning; Norimatsu, Wataru; Kusunoki, Michiko; Koumoto, Kunihito

    2010-01-01

    Thermal conductivity is one of the key parameters in the figure of merit of thermoelectric materials. Over the past decade, most progress in thermoelectric materials has been made by reducing their thermal conductivity while preserving their electrical properties. The phonon scattering mechanisms involved in these strategies are reviewed here and divided into three groups, including (i) disorder or distortion of unit cells, (ii) resonant scattering by localized rattling atoms and (iii) interface scattering. In addition, we propose construction of a ‘natural superlattice’ in thermoelectric materials by intercalating an MX layer into the van der Waals gap of a layered TX2 structure which has a general formula of (MX)1+x(TX2)n (M=Pb, Bi, Sn, Sb or a rare earth element; T=Ti, V, Cr, Nb or Ta; X=S or Se and n=1, 2, 3). We demonstrate that one of the intercalation compounds (SnS)1.2(TiS2)2 has better thermoelectric properties compared with pure TiS2 in the direction parallel to the layers, as the electron mobility is maintained while the phonon transport is significantly suppressed owing to the reduction in the transverse phonon velocities. PMID:27877347

  16. Thermal Diffusivity of Palm Olein and Compounds Containing β-carotene

    NASA Astrophysics Data System (ADS)

    de Freitas Cabral, A. J.; de Oliveira, P. C.; Moreira, S. G. C.; Alcantara, P.

    2011-09-01

    The effect of dissolving β-carotene into palm olein was experimentally investigated using time-resolved thermal lens spectroscopy. The thermal diffusivity of palm olein was measured, and the dependence on the concentration of the compounds was studied. The results show an enhancement in the thermal diffusivity by increasing the quantity of β-carotene in the compounds. This behavior was interpreted on the basis of the electronic structure of the β-carotene molecule.

  17. Defect induced phonon scattering for tuning the lattice thermal conductivity of SiO2 thin films

    NASA Astrophysics Data System (ADS)

    Cao, Sen; He, Hu; Zhu, Wenhui

    2017-01-01

    In this work, the thermal properties of nanoscale SiO2 thin films have been systematically investigated with respect to the thickness, crystal orientations and the void defects using non-equilibrium molecular-dynamics (NEMD) simulation. Size effect for the lattice thermal conductivity of nanoscale SiO2 thin films was observed. Additionally, SiO2 thin films with [001] oriented exhibited greater thermal conductivity compared with other crystal orientations which was discussed in terms of phonon density of states (PDOS). Furthermore, the porosity of void defects was introduced to quantify the influence of defects for thermal conductivity. Results exhibited that the thermal conductivity degraded with the increase of porosity. Two thermal conductivity suppression mechanisms, namely, void defects induced material loss interdicting heat conduction and phonon scattering enhanced by the boundary of defects, were proposed. Then, a further simulation was deployed to find that the effect of boundary scattering of defects was dominant in thermal conductivity degradation compared with material loss mechanism. The conclusion suggests that the thermal conductivity could be configured via regulating the distribution of PDOS directly associated with void defects.

  18. Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex

    DOE PAGES

    Bansal, Dipanshu; Li, Chen W.; Said, Ayman H.; ...

    2015-12-07

    Phonon properties of Mo3Sb7–xTex (x = 0, 1.5, 1.7), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution of Te for Sb leads to pronounced changes in the electronic struc- ture, local bonding, phonon density of states (DOS), dispersions, and phonon lifetimes. Alloying with tellurium shifts the Fermi level upward, near the top of the valence band, resulting in a strong suppression of electron-phonon screening, and a large overall stiffening of interatomic force- constants. The suppression in electron-phonon coupling concomitantly increases group velocities and suppresses phonon scattering rates, surpassingmore » the effects of alloy-disorder scattering, and re- sulting in a surprising increased lattice thermal conductivity in the alloy. We also identify that the local bonding environment changes non-uniformly around different atoms, leading to variable perturbation strengths for different optical phonon branches. The respective roles of changes in phonon group velocities and phonon lifetimes on the lattice thermal conductivity are quantified. Lastly, our results highlight the importance of the electron-phonon coupling on phonon mean-free-paths in this compound, and also estimates the contributions from boundary scattering, umklapp scattering, and point-defect scattering.« less

  19. Effects of Lattice Defects and Niobium Doping on Thermoelectric Properties of Calcium Manganate Compounds for Energy Harvesting Applications

    NASA Astrophysics Data System (ADS)

    Graff, Ayelet; Amouyal, Yaron

    2016-03-01

    We have investigated the thermoelectric (TE) properties of Ruddlesden-Popper (RP) CaO(CaMnO3) m n-type compounds, to be applied for TE waste heat recovery at elevated temperatures. We prepared several Nb-doped and undoped CaO(CaMnO3) m compounds having different CaO planar densities by controlling the Ca content via solid-state reaction, and characterized the resulting microstructures by x-ray diffraction analysis and high-resolution scanning electron microscopy. The thermal conductivity, electrical conductivity, and TE thermopower of the different compounds were measured in the range from 300 K through 1000 K. We observed a remarkable reduction in thermal conductivity as a result of increasing the CaO planar density for the Nb-doped RP compounds, from a value of 2.9 W m-1 K-1 for m = ∞ down to 1.3 W m-1 K-1 for m = 1 at 1000 K. This trend was, however, accompanied by a corresponding reduction in electrical conductivity from 76 Ω-1 cm-1 to 2.9 Ω-1 cm-1, which is associated with electron scattering. Finally, we propose an approach that enables optimization of the TE performance of these RP compounds.

  20. Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate

    PubMed Central

    Luo, Yixiu; Wang, Jiemin; Li, Yiran; Wang, Jingyang

    2016-01-01

    Modification of lattice thermal conductivity (κL) of a solid by means of hydrostatic pressure (P) has been a crucially interesting approach that targets a broad range of advanced materials from thermoelectrics and thermal insulators to minerals in mantle. Although it is well documented knowledge that thermal conductivity of bulk materials normally increase upon hydrostatic pressure, such positive relationship is seriously challenged when it comes to ceramics with complex crystal structure and heterogeneous chemical bonds. In this paper, we predict an abnormally negative trend dκL/dP < 0 in Y2Si2O7 silicate using density functional theoretical calculations. The mechanism is disclosed as combined effects of slightly decreased group velocity and significantly augmented scattering of heat-carrying acoustic phonons in pressured lattice, which is originated from pressure-induced downward shift of low-lying optic and acoustic phonons. The structural origin of low-lying optic phonons as well as the induced phonon anharmonicity is also qualitatively elucidated with respect to intrinsic bonding heterogeneity of Y2Si2O7. The present results are expected to bring deeper insights for phonon engineering and modulation of thermal conductivity in complex solids with diverging structural flexibility, enormous bonding heterogeneity, and giant phonon anharmonicity. PMID:27430670

  1. Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate

    NASA Astrophysics Data System (ADS)

    Luo, Yixiu; Wang, Jiemin; Li, Yiran; Wang, Jingyang

    2016-07-01

    Modification of lattice thermal conductivity (κL) of a solid by means of hydrostatic pressure (P) has been a crucially interesting approach that targets a broad range of advanced materials from thermoelectrics and thermal insulators to minerals in mantle. Although it is well documented knowledge that thermal conductivity of bulk materials normally increase upon hydrostatic pressure, such positive relationship is seriously challenged when it comes to ceramics with complex crystal structure and heterogeneous chemical bonds. In this paper, we predict an abnormally negative trend dκL/dP < 0 in Y2Si2O7 silicate using density functional theoretical calculations. The mechanism is disclosed as combined effects of slightly decreased group velocity and significantly augmented scattering of heat-carrying acoustic phonons in pressured lattice, which is originated from pressure-induced downward shift of low-lying optic and acoustic phonons. The structural origin of low-lying optic phonons as well as the induced phonon anharmonicity is also qualitatively elucidated with respect to intrinsic bonding heterogeneity of Y2Si2O7. The present results are expected to bring deeper insights for phonon engineering and modulation of thermal conductivity in complex solids with diverging structural flexibility, enormous bonding heterogeneity, and giant phonon anharmonicity.

  2. Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

    SciTech Connect

    Campi, Davide; Bernasconi, Marco; Donadio, Davide; Sosso, Gabriele C.; Behler, Jörg

    2015-01-07

    Phonon dispersion relations and electron-phonon coupling of hole-doped trigonal GeTe have been computed by density functional perturbation theory. This compound is a prototypical phase change material of interest for applications in phase change non-volatile memories. The calculations allowed us to estimate the electron-phonon contribution to the thermal boundary resistance at the interface between the crystalline and amorphous phases present in the device. The lattice contribution to the thermal boundary resistance has been computed by non-equilibrium molecular dynamics simulations with an interatomic potential based on a neural network scheme. We find that the electron-phonon term contributes to the thermal boundary resistance to an extent which is strongly dependent on the concentration and mobility of the holes. Further, for measured values of the holes concentration and electrical conductivity, the electron-phonon term is larger than the contribution from the lattice. It is also shown that the presence of Ge vacancies, responsible for the p-type degenerate character of the semiconductor, strongly affects the lattice thermal conductivity of the crystal.

  3. Anomalous Neutron Capture and Plastic Deformation of cu and pd Cathodes during Electrolysis in a Weak Thermalized Neutron Field:. Evidence of Nuclei-Lattice Exchange

    NASA Astrophysics Data System (ADS)

    Lipson, A. G.; Miley, G. H.; Lipson, A. G.

    2006-02-01

    Anomalous neutron capture and plastic deformation in the hardened Cu and Pd cathodes has been established under combined action of electrolysis and a weak thermalized neutron field (WTNF) with a flux in the range of 180-400 n/s cm2. Experiments with these cathodes showed ~7.0% decrease in the 2224 keV n-D gamma peak accompanying thermalized neutron capture inside the PE cavity during electrolysis vs. experiments with annealed Cu and Pd as well as with the background runs (i.e., no electrolysis). The anomalous neutron capture and plastic deformation of Cu and Pd cathodes under combined action of electrolysis and WTNF may be explained energetically by assuming a selective radiationless thermalized neutron capture at high-internal strain concentration sites in the hardened cathodes. The results of these experiments provide straightforward (avoids the Coulomb barrier penetration issue) evidence that nuclei-lattice energy exchange can result in an increase in neutron capture probability and radiationless de-excitation of the resulting compound nuclei.

  4. Some properties of correlations of quantum lattice systems in thermal equilibrium

    SciTech Connect

    Fröhlich, Jürg; Ueltschi, Daniel

    2015-05-15

    Simple proofs of uniqueness of the thermodynamic limit of KMS states and of the decay of equilibrium correlations are presented for a large class of quantum lattice systems at high temperatures. New quantum correlation inequalities for general Heisenberg models are described. Finally, a simplified derivation of a general result on power-law decay of correlations in 2D quantum lattice systems with continuous symmetries is given, extending results of McBryan and Spencer for the 2D classical XY model.

  5. First principle investigation of crystal lattice structure, thermodynamics and mechanical properties in ZnZrAl2 intermetallic compound

    NASA Astrophysics Data System (ADS)

    Wei, Zhenyi; Tou, Shushi; Wu, Bo; Bai, Kewu

    2016-12-01

    ZnZrAl2 is a kind of heterogeneous nucleation to promote the refine of grain of ZA43 alloy. ZnZrAl2 intermetallic is also considered as a candidate for superalloys. The crystal lattice structure, alloy thermodynamics and mechanical properties of ZnZrAl2 intermetallic compound were investigated by ab initio calculations based on density functional theory (DFT). In particular, the site preference of atoms in different sublattices was predicted based on alloy thermodynamics. At ground state, the most stable structure is L12 structure with sublattice model (Zn)1a(Zr0.3333Al0.6667)3c or (Zr)1a(Zn0.3333Al0.6667)3c, and the occupying preferences of Zn, Zr and Al atoms are independent with the increasing temperature. The bulk, shear, Young's modulus and the Poisson's ratio of the L12 structure ZnZrAl2 were calculated based on the site occupying configurations. The results show that ZnZrAl2 is a brittle material in nature. Electronic structures analysis revealed that Al-Zr atoms possess a covalent bonding character, while the Zn-Zr atoms have a metallic bonding character. ZnZrAl2 has stable mechanical properties at high temperature. The grain refinement effect of ZnZrAl2 precipitates in Zn-Al alloys were discussed based on crystal lattice match theory.

  6. Electron compound nature in a surface atomic layer of a two-dimensional hexagonal lattice

    NASA Astrophysics Data System (ADS)

    Matsuda, Iwao; Nakamura, Fumitaka; Kubo, Keisuke; Hirahara, Toru; Yamazaki, Shiro; Choi, Won Hoon; Yeom, Han Woong; Narita, Hisashi; Fukaya, Yuki; Hashimoto, Mie; Kawasuso, Atsuo; Ono, Masanori; Hasegawa, Yukio; Hasegawa, Shuji; Kobayashi, Katsuyoshi

    2010-10-01

    The two-dimensional (2D) ordered phase of monovalent metal alloy, 21×21 , is formed on the Si(111) surface with the constant electron/atom ratio, indicating electron compound nature. Two conventional theories of the Hume-Rothery compounds, Jones model (nearly-free-electron model), and pseudopotential model (interionic interaction model), were applied to examine stability of the 2D phase. We found breakdown of the former and confirmation of the latter approaches with importance of medium-range interatomic interaction, mediated by the 2D surface-state electrons, in the latter approach.

  7. Ab initio lattice thermal conductivity of MgO from a complete solution of the linearized Boltzmann transport equation

    NASA Astrophysics Data System (ADS)

    Dekura, Haruhiko; Tsuchiya, Taku

    2017-05-01

    Lattice thermal conductivity κlat of MgO at high pressures P and temperatures T up to 150 GPa and 4000 K are determined using lattice dynamics calculations and the linearized phonon Boltzmann transport equation (BTE) beyond the relaxation time approximation (RTA) from first principles. It is found that the complete solution of the linearized BTE substantially corrects values of κlat calculated with the RTA by ˜30 % , from ˜42 to ˜54 W m-1K-1 under ambient conditions. The calculated values of κlat are in good agreement with those from the existing experiments. At conditions representative of the Earth's core-mantle boundary (P =136 GPa and T =3800 K ), κlat is predicted to be ˜32 and ˜40 W m-1K-1 by RTA and the full solution of BTE, respectively. We report a detailed comparison of our study with earlier theoretical studies.

  8. The relationship between bond ionicity, lattice energy, coefficient of thermal expansion and microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics.

    PubMed

    Zhang, Ping; Zhao, Yonggui; Wang, Xiuyu

    2015-06-28

    The crystalline structure refinement, chemical bond ionicity, lattice energy and coefficient of thermal expansion were carried out for Nd(Nb(1-x)Sb(x))O4 ceramics with a monoclinic fergusonite structure to investigate the correlations between the crystalline structure, phase stability, bond ionicity, lattice energy, coefficient of thermal expansion, and microwave dielectric properties. The bond ionicity, lattice energy, and coefficient of thermal expansion of Nd(Nb(1-x)Sb(x))O4 ceramics were calculated using a semiempirical method based on the complex bond theory. The phase structure stability varied with the lattice energy which was resulted by the substitution constant of Sb(5+). With the increasing of the Sb(5+) contents, the decrease of Nb/Sb-O bond ionicity was observed, which could be contributed to the electric polarization. The ε(r) had a close relationship with the Nb/Sb-O bond ionicity. The increase of the Q×f and |τ(f)| values could be attributed to the lattice energy and the coefficient of thermal expansion. The microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics with the monoclinic fergusonite structure were strongly dependent on the chemical bond ionicity, lattice energy and coefficient of thermal expansion.

  9. Anderson lattice in the intermediate valence compound Ce3Ni2B2N3-δ

    NASA Astrophysics Data System (ADS)

    Ali, Tahir; Bauer, Ernst; Hilscher, Gerfried; Michor, Herwig

    2011-03-01

    We have studied magnetic, thermodynamic, and transport properties of Ce3Ni2B2N3-δ and its solid solution with the Tc≃13 K superconductor La3Ni2B2N3-δ. The solid solution (La,Ce)3Ni2B2N3-δ reveals a rapid reduction of Tc by increasing the Ce content with a complete suppression of superconductivity at the composition La2.85Ce0.15Ni2B2N3-δ. The low-temperature properties characterize Ce3Ni2B2N3-δ as an intermediate valence system with a moderately enhanced Sommerfeld value γ≃54 mJ/mol K2 and a susceptibility χ0≃1.6×10-3 emu/mol, increased by about one order of magnitude as compared to the respective value χ0≃0.2×10-3 emu/mol of superconducting La3Ni2B2N3-δ (γ=26 mJ/mol K2) which serves as reference with a nonmagnetic rare earth ion. The electrical resistivity and thermoelectric power of Ce3Ni2B2N3-δ are analyzed in terms of the degenerate Anderson lattice model revealing a characteristic Kondo temperature TKALM~1100 K.

  10. A 1Ds ×1Dc Heisenberg-Kondo Lattice compound Nb12O29

    NASA Astrophysics Data System (ADS)

    Pickett, Warren; Lee, Kwan-Woo

    2015-03-01

    Local moments embedded in conducting systems form a rich platform for unusual phases, with phenomena including Kondo, heavy fermion, and non-Fermi liquid physics. Using first principles based methods and the refined crystal structure based on columns of 3 ×4 planar units of NbO6 octahedra, we determine that mixed valent Nb12O29 displays tightly bound local moments forming spin chains along one direction criss-crossed by conducting ``nanowires'' in the perpendicular direction. Just how local moments - very rare for Nb - emerge and coexist with itinerant electrons, an enigma for decades in this system, is elucidated based on the local structure of the NbO6 octahedra and orbital+spin ordering. The resulting 1Ds ×1Dc Heisenberg-Kondo lattice (s=spin, c=charge) picture will be discussed. NRF-2013R1A1A2A10008946 (K.W.L.), DOE DE-FG02-04ER46111 (W.E.P.).

  11. Crystal structure and anisotropic magnetic properties of new ferromagnetic Kondo lattice compound Ce(Cu,Al,Si)2

    NASA Astrophysics Data System (ADS)

    Maurya, A.; Thamizhavel, A.; Dhar, S. K.; Provino, A.; Pani, M.; Costa, G. A.

    2017-03-01

    Single crystals of the new compound CeCu0.18Al0.24Si1.58 have been grown by high-temperature solution growth method using a eutectic Al-Si mixture as flux. This compound is derived from the binary CeSi2 (tetragonal α-ThSi2-type, Pearson symbol tI12, space group I41/amd) obtained by partial substitution of Si by Cu and Al atoms but showing full occupation of the Si crystal site (8e). While CeSi2 is a well-known valence-fluctuating paramagnetic compound, the CeCu0.18Al0.24Si1.58 phase orders ferromagnetically at TC=9.3 K. At low temperatures the easy-axis of magnetization is along the a-axis, which re-orients itself along the c-axis above 30 K. The presence of hysteresis in the magnetization curve, negative temperature coefficient of resistivity at high temperatures, reduced jump in the heat capacity and a relatively lower entropy released up to the ordering temperature, and enhanced Sommerfeld coefficient (≈100 mJ/mol K2) show that CeCu0.18Al0.24Si1.58 is a Kondo lattice ferromagnetic, moderate heavy fermion compound. Analysis of the high temperature heat capacity data in the paramagnetic region lets us infer that the crystal electric field split doublet levels are located at 178 and 357 K, respectively, and Kondo temperature (8.4 K) is of the order of TC in CeCu0.18Al0.24Si1.58.

  12. Implicit temperature-correction-based immersed-boundary thermal lattice Boltzmann method for the simulation of natural convection.

    PubMed

    Seta, Takeshi

    2013-06-01

    In the present paper, we apply the implicit-correction method to the immersed-boundary thermal lattice Boltzmann method (IB-TLBM) for the natural convection between two concentric horizontal cylinders and in a square enclosure containing a circular cylinder. The Chapman-Enskog multiscale expansion proves the existence of an extra term in the temperature equation from the source term of the kinetic equation. In order to eliminate the extra term, we redefine the temperature and the source term in the lattice Boltzmann equation. When the relaxation time is less than unity, the new definition of the temperature and source term enhances the accuracy of the thermal lattice Boltzmann method. The implicit-correction method is required in order to calculate the thermal interaction between a fluid and a rigid solid using the redefined temperature. Simulation of the heat conduction between two concentric cylinders indicates that the error at each boundary point of the proposed IB-TLBM is reduced by the increment of the number of Lagrangian points constituting the boundaries. We derive the theoretical relation between a temperature slip at the boundary and the relaxation time and demonstrate that the IB-TLBM requires a small relaxation time in order to avoid temperature distortion around the immersed boundary. The streamline, isotherms, and average Nusselt number calculated by the proposed method agree well with those of previous numerical studies involving natural convection. The proposed IB-TLBM improves the accuracy of the boundary conditions for the temperature and velocity using an adequate discrete area for each of the Lagrangian nodes and reduces the penetration of the streamline on the surface of the body.

  13. Magnetic structure and local lattice distortion in giant negative thermal expansion material Mn3Cu1-xGexN

    NASA Astrophysics Data System (ADS)

    Iikubo, S.; Kodama, K.; Takenaka, K.; Takagi, H.; Shamoto, S.

    2010-11-01

    Magnetic and local structures in an antiperovskite system, Mn3Cu1-xGexN, with a giant negative thermal expansion have been studied by neutron powder diffraction measurement. We discuss (1) an importance of an averaged cubic crystal structure and a ΓG5g antiferromagnetic spin structure for the large magneto-volume effect (MVE) in this itinerant electron system, (2) an unique role of a local lattice distortion well described by the low temperature tetragonal structure of Mn3GeN for the broadening of MVE.

  14. Design of thermal oxidation systems for volatile organic compounds

    SciTech Connect

    Lewandowski, D.A.

    1999-11-01

    This book provides: practical, complete, and concise thermal oxidizer design principles; an outline of state-of-the-art design principles; a practical rather than theoretical approach; and real industrial examples in each chapter. With the new regulations that affect VOC emissions, engineers from such diverse fields as oil refining, chemical distillation and separation processes, and pharmaceutical industries will need to design and implement thermal oxidation systems. This book provides a reference to the entire design process, from conceptualization to operation and maintenance.

  15. Non-Newtonian unconfined flow and heat transfer over a heated cylinder using the direct-forcing immersed boundary-thermal lattice Boltzmann method.

    PubMed

    Amiri Delouei, A; Nazari, M; Kayhani, M H; Succi, S

    2014-05-01

    In this study, the immersed boundary-thermal lattice Boltzmann method has been used to simulate non-Newtonian fluid flow over a heated circular cylinder. The direct-forcing algorithm has been employed to couple the off-lattice obstacles and on-lattice fluid nodes. To investigate the effect of boundary sharpness, two different diffuse interface schemes are considered to interpolate the velocity and temperature between the boundary and computational grid points. The lattice Boltzmann equation with split-forcing term is applied to consider the effects of the discrete lattice and the body force to the momentum flux, simultaneously. A method for calculating the Nusselt number based on diffuse interface schemes is developed. The rheological and thermal properties of non-Newtonian fluids are investigated under the different power-law indices and Reynolds numbers. The effect of numerical parameters on the accuracy of the proposed method has been investigated in detail. Results show that the rheological and thermal properties of non-Newtonian fluids in the presence of a heated immersed body can be suitably captured using the immersed boundary thermal lattice Boltzmann method.

  16. Temperature-dependent thermal conductivities of one-dimensional nonlinear Klein-Gordon lattices with a soft on-site potential.

    PubMed

    Yang, Linlin; Li, Nianbei; Li, Baowen

    2014-12-01

    The temperature-dependent thermal conductivities of one-dimensional nonlinear Klein-Gordon lattices with soft on-site potential (soft-KG) are investigated systematically. Similarly to the previously studied hard-KG lattices, the existence of renormalized phonons is also confirmed in soft-KG lattices. In particular, the temperature dependence of the renormalized phonon frequency predicted by a classical field theory is verified by detailed numerical simulations. However, the thermal conductivities of soft-KG lattices exhibit the opposite trend in temperature dependence in comparison with those of hard-KG lattices. The interesting thing is that the temperature-dependent thermal conductivities of both soft- and hard-KG lattices can be interpreted in the same framework of effective phonon theory. According to the effective phonon theory, the exponents of the power-law dependence of the thermal conductivities as a function of temperature are only determined by the exponents of the soft or hard on-site potentials. These theoretical predictions are consistently verified very well by extensive numerical simulations.

  17. Lattice calculation of thermal properties of low-density neutron matter with pionless NN effective field theory

    SciTech Connect

    Abe, T.; Seki, R.

    2009-05-15

    Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and two-parameter neutron-neutron interactions, determined from the {sup 1}S{sub 0} scattering length and effective range. The determination of the interactions and the calculations of neutron matter are carried out consistently by applying EFT power counting rules. The thermodynamic limit is taken by the method of finite-size scaling, and the continuum limit is examined in the vanishing lattice filling limit. The {sup 1}S{sub 0} pairing gap at T{approx_equal}0 is computed directly from the off-diagonal long-range order of the spin pair-pair correlation function and is found to be approximately 30% smaller than BCS calculations with the conventional nucleon-nucleon potentials. The critical temperature T{sub c} of the normal-to-superfluid phase transition and the pairing temperature scale T* are determined, and the temperature-density phase diagram is constructed. The physics of low-density neutron matter is clearly identified as being a BCS-Bose-Einstein condensation crossover.

  18. Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

    2012-01-01

    Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

  19. A non-thermal lattice gas model for a dimer trimer reaction on a catalytic surface: A computer simulation study

    NASA Astrophysics Data System (ADS)

    Ahmad, Waqar; Parvez, M.; Baloach, Musa Kaleem; Qaisrani, A. U.; Khalid, M.

    2006-11-01

    The kinetics of an irreversible dimer-trimer reaction of the type 3A 2 + 2B 3 → 6AB have been studied using a non-thermal (precursor mechanism) model on a square as well as on a hexagonal lattice surface by Monte Carlo simulation. When the range of the precursors (A atoms) is increased, the model gives production rates (reactive window widths) that are quite large as compared with those for thermal (Langmuir-Hanshelwood mechanism) model. The phase diagrams qualitatively resemble with the standard ZGB model except that the continuous transition point is eliminated when the range of the precursors is extended up to the third nearest neighbourhood. The diffusion of A atoms on the surface as well as their desorption from the surface with a certain probability is also considered to see their effects on the reaction mechanism.

  20. Complex magnetic behavior in the novel Kondo lattice compound CeRhSn₃.

    PubMed

    Anand, V K; Adroja, D T; Hillier, A D; Kockelmann, W; Fraile, A; Strydom, A M

    2011-07-13

    We report the magnetic and transport properties of a new ternary intermetallic compound, CeRhSn₃, using magnetic susceptibility, magnetization, specific heat, electrical resistivity, muon-spin relaxation (μSR) and neutron diffraction investigations. The dc magnetic susceptibility data reveal two magnetic phase transitions at 0.9 and 4 K. The overall behavior of dc susceptibility and magnetization indicates a ferrimagnetic-type phase transition near 4 K. The specific heat data also exhibit sharp λ-type anomalies at 1 and 4 K. The behavior of the specific heat anomaly under the application of a magnetic field suggests that the 1 K transition is probably related to a transition from a ferri- to a ferromagnetic state. The low temperature specific heat exhibits an enhanced Sommerfeld coefficient γ (~100 mJ mol⁻¹ K⁻²) due to the formation of a moderate heavy fermion state. The resistivity of CeRhSn₃ demonstrates an interplay between the RKKY and Kondo interactions which is further modified by the presence of the crystal electric field. Interestingly, the resistivity of the nonmagnetic reference compound, LaRhSn₃, is found to increase with decreasing temperature. Further, the onset of long-range magnetic order below 1 K is confirmed from our μSR study on CeRhSn₃. However, the 4 K transition is not detected in the μSR and low temperature neutron diffraction data. Analysis of the dc magnetic susceptibility data within the framework of a two-sublattice model of ferrimagnetism supports the ferrimagnetic-type transition at 4 K in CeRhSn₃. We have observed an unusual frequency dependence of the peak near 4 K in the ac susceptibility, which shows that the transition temperature shifts toward the lower temperature side with increasing frequency.

  1. Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit

    NASA Astrophysics Data System (ADS)

    Ding, Guangqian; Gao, G. Y.; Huang, Zhishuo; Zhang, Wenxu; Yao, Kailun

    2016-09-01

    Monolayer transition-metal dichalcogenides (TMDCs) MX2 (M = Mo, W, Zr, Hf, etc; X = S, Se, Te) have become well-known in recent times for their promising applications in thermoelectrics and field effect transistors. In this work, we perform a systematic study on the thermoelectric properties of monolayer ZrSe2 and HfSe2 using first-principles calculations combined with Boltzmann transport equations. Our results point to a competitive thermoelectric figure of merit (close to 1 at optimal doping) in both monolayer ZrSe2 and HfSe2, which is markedly higher than previous explored monolayer TMDCs such as MoS2 and MoSe2. We also reveal that the higher figure of merits arise mainly from their low lattice thermal conductivity, and this is partly due to the strong coupling of acoustic modes with low frequency optical modes. It is found that the figure of merits can be better optimized in n-type than in p-type. In particular, the performance of HfSe2 is superior to ZrSe2 at a higher temperature. Our results suggest that monolayer ZrSe2 and HfSe2 with lower lattice thermal conductivity than usual monolayer TMDCs are promising candidates for thermoelectric applications.

  2. Thermal conductivity and specific heat of the spin-ice compound Dy2Ti2O7: Experimental evidence for monopole heat transport

    NASA Astrophysics Data System (ADS)

    Kolland, G.; Breunig, O.; Valldor, M.; Hiertz, M.; Frielingsdorf, J.; Lorenz, T.

    2012-08-01

    Elementary excitations in the spin-ice compound Dy2Ti2O7 can be described as magnetic monopoles propagating independently within the pyrochlore lattice formed by magnetic Dy ions. We studied the magnetic-field dependence of the thermal conductivity κ(B) for B||[001] and observe clear evidence for magnetic heat transport originating from the monopole excitations. The magnetic contribution κmag is strongly field dependent and correlates with the magnetization M(B). The diffusion coefficient obtained from the ratio of κmag and the magnetic specific heat is strongly enhanced below 1 K, indicating a high mobility of the monopole excitations in the spin-ice state.

  3. Spin-glass-like behavior and negative thermal expansion in antiperovskite Mn{sub 3}Ni{sub 1−x}Cu{sub x}N compounds

    SciTech Connect

    Ding, Lei; Wang, Cong Sun, Ying; Colin, Claire V.; Chu, Lihua

    2015-06-07

    The Cu-doping effect on the lattice and magnetic properties in Mn{sub 3}Ni{sub 1−x}Cu{sub x}N (x = 0, 0.3, 0.5, 0.7, 1.0) was extensively investigated. We observed that the Cu-doping at the Ni site complicated the magnetic ground states, which induced the competition of antiferromagnetic and ferromagnetic interactions. Spin-glass-like behavior, arising from possible site-randomness and competing interactions of magnetism, was observed in compounds with x = 0.3, 0.5, and 0.7, and typically discussed by means of the measurement of ac magnetic susceptibility for x = 0.7. The negative thermal expansion (NTE) behavior, due to the magnetic ordering transition, was observed in Mn{sub 3}Ni{sub 1−x}Cu{sub x}N compounds using variable temperature x-ray diffraction. It reveals that the introduction of Cu effectively broadens the temperature range displaying negative thermal expansion. The relationship between the local lattice distortion and the competing magnetic ground states might play an important role in broadening the NTE temperature range in this antiperovskite compound.

  4. Friction, wear, and thermal stability studies of some organotin and organosilicon compounds

    NASA Technical Reports Server (NTRS)

    Jones, W. R., Jr.

    1973-01-01

    Thermal decomposition temperatures were determined for a number of organotin and organosilicon compounds. A ball-on-disk sliding friction apparatus was used to determine the friction and wear characteristics of two representative compounds, (1) 3-tri-n-butylstannyl (diphenyl) and (2) 3-tri-n-butylsilyl (diphenyl). Friction and wear test conditions included a 1-kg load, 25 to 225 C disk temperatures, and a dry air atmosphere. The tin and silicon compounds yielded friction and wear results either lower than or similar to those obtained with a polyphenyl ether and a C-ether. The maximum thermal decomposition temperatures obtained in the silicon and tin series were 358 and 297 C, respectively. Increasing the steric hindrance around the silicon or tin atoms increased the thermal stability. Future work with these compounds will emphasize their use as antiwear additives rather than base fluids.

  5. Organic compounds produced during the thermal decomposition of cotton fabrics.

    PubMed

    Moltó, Julia; Conesa, Juan A; Font, Rafael; Martin-Gullón, Ignacio

    2005-07-15

    Used cotton fabrics, which can be considered a biomass according to its origin, were descomposed thermically in a laboratory scale reactor through a set of runs carried out in inert and air atmospheres, with temperatures between 650 and 1050 degrees C. More than 90 compounds, including carbon oxides, light hydrocarbons, and PAHs, have been identified and quantified. In the gas phase some of the main components obtained were methane, ethene, and benzene. The main semivolatile compounds detected were styrene, phenol, naphthalene, acenaphthylene, and phenanthrene. Furthermore, analyses of PCDD/Fs in the material tested and in the semivolatile compounds produced during the combustion at 850 degrees C were also performed, obtaining values of 14.5 (sample) and 7.2 pg I-TEQ/g (combustion). The congener that mostly contributes to the total I-TEQ was 2,3,4,7,8-PeCDF. The results obtained show that this waste could be used as biomass, and in this way, it is a valid alternative to disposal in landfills.

  6. Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride

    PubMed Central

    Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L.; Roy, Ajit K.; Luo, Tengfei

    2016-01-01

    Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN) – another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics. PMID:26928396

  7. Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics--a Comparative Study with Gallium Nitride.

    PubMed

    Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L; Roy, Ajit K; Luo, Tengfei

    2016-03-01

    Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN)--another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics.

  8. Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride

    NASA Astrophysics Data System (ADS)

    Wu, Xufei; Lee, Jonghoon; Varshney, Vikas; Wohlwend, Jennifer L.; Roy, Ajit K.; Luo, Tengfei

    2016-03-01

    Wurtzite Zinc-Oxide (w-ZnO) is a wide bandgap semiconductor that holds promise in power electronics applications, where heat dissipation is of critical importance. However, large discrepancies exist in the literature on the thermal conductivity of w-ZnO. In this paper, we determine the thermal conductivity of w-ZnO using first-principles lattice dynamics and compare it to that of wurtzite Gallium-Nitride (w-GaN) – another important wide bandgap semiconductor with the same crystal structure and similar atomic masses as w-ZnO. However, the thermal conductivity values show large differences (400 W/mK of w-GaN vs. 50 W/mK of w-ZnO at room temperature). It is found that the much lower thermal conductivity of ZnO originates from the smaller phonon group velocities, larger three-phonon scattering phase space and larger anharmonicity. Compared to w-GaN, w-ZnO has a smaller frequency gap in phonon dispersion, which is responsible for the stronger anharmonic phonon scattering, and the weaker interatomic bonds in w-ZnO leads to smaller phonon group velocities. The thermal conductivity of w-ZnO also shows strong size effect with nano-sized grains or structures. The results from this work help identify the cause of large discrepancies in w-ZnO thermal conductivity and will provide in-depth understanding of phonon dynamics for the design of w-ZnO-based electronics.

  9. First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Lu, Zexi; Ruan, Xiulin

    2016-06-01

    The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κL). It is found that p-e scattering plays an important role in determining the κL of Pt and Ni at room temperature, while it has negligible effect on the κL of Cu, Ag, Au, and Al. Specifically, the room temperature κLs of Cu, Ag, Au, and Al predicted from density-functional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e scattering is also taken into account. However, the κL of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κL owing to the relatively low p-e scattering rates in Al. The difference in the strength of p-e scattering in different metals can be qualitatively understood by checking the amount of electron density of states that is overlapped with the Fermi window. Moreover, κL is found to be comparable to the electronic thermal conductivity in Ni.

  10. First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

    SciTech Connect

    Wang, Yan; Lu, Zexi; Ruan, Xiulin

    2016-06-14

    The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κ{sub L}). It is found that p-e scattering plays an important role in determining the κ{sub L} of Pt and Ni at room temperature, while it has negligible effect on the κ{sub L} of Cu, Ag, Au, and Al. Specifically, the room temperature κ{sub L}s of Cu, Ag, Au, and Al predicted from density-functional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e scattering is also taken into account. However, the κ{sub L} of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κ{sub L} owing to the relatively low p-e scattering rates in Al. The difference in the strength of p-e scattering in different metals can be qualitatively understood by checking the amount of electron density of states that is overlapped with the Fermi window. Moreover, κ{sub L} is found to be comparable to the electronic thermal conductivity in Ni.

  11. Antiferromagnetic Kondo lattice in the layered compounds Re2NiGa9Ge2 (Re =Ce, Pr, Sm)

    NASA Astrophysics Data System (ADS)

    Zhu, Yanglin; Liu, Jinyu; Hu, Jin; Adams, Daniel; Spinu, Leonard; Mao, Zhiqiang

    Intermetallic compounds containing rare-earth/actinide elements with 4f/5f electrons have formed a special family of strongly correlated materials, i.e. heavy fermion systems. We have recently found a new layered rare earth intermetallic system showing moderate heavy fermion behavior: Re2NiGa9Ge2 (Re =Ce, Sm, Pr). The Re =Ce and Sm members were previously synthesized, while their electronic properties have not been reported. We have recently grown single crystals of Re2NiGa9Ge2 (Re =Ce, Sm, Pr) and characterized their electronic and magnetic properties. We find all these materials are antiferromagnetic, with TN = 2.5 K, 5 K, 3.4 K respectively for Re =Ce, Pr and Sm. Moreover, they also exhibit large values of electronic specific coefficient: γ ~ 101 mJ mol-Ce-1 K-2 for Re =Ce, 368 mJ mol-Pr-1 K-2 for Re =Pr, and 196.4 mJ mol-Sm-1 K-2 for Re =Sm, indicating enhanced Kondo effect and the presence of AFM Kondo lattice. Our findings suggest that Re2NiGa9Ge2 (Re =Ce, Pr, Sm) could be interesting candidate materials for exploring novel exotic properties of correlated electrons through external parameter tuning such as chemical substitution and pressure.

  12. Giant negative thermal expansion in bonded MnCoGe-based compounds with Ni2In-type hexagonal structure.

    PubMed

    Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu; Wang, Jing; Wu, Hui; Huang, Qing-Zhen; Wu, Rong-Rong; Liu, Yao; Shen, Fei-Ran; Kuang, Hao; Zhang, Ming; Zuo, Wen-Liang; Zheng, Xin-Qi; Sun, Ji-Rong; Shen, Bao-Gen

    2015-02-11

    MnCoGe-based compounds undergo a giant negative thermal expansion (NTE) during the martensitic structural transition from Ni2In-type hexagonal to TiNiSi-type orthorhombic structure. High-resolution neutron diffraction experiments revealed that the expansion of unit cell volume can be as large as ΔV/V ∼ 3.9%. The optimized compositions with concurrent magnetic and structural transitions have been studied for magnetocaloric effect. However, these materials have not been considered as NTE materials partially due to the limited temperature window of phase transition. The as-prepared MnCoGe-based compounds are quite brittle and naturally collapse into powders. By using a few percents (3-4%) of epoxy to bond the powders, we introduced residual stress in the bonded samples and thus realized the broadening of structural transition by utilizing the specific characteristics of lattice softening enforced by the stress. As a result, giant NTE (not only the linear NTE coefficient α but also the operation-temperature window) has been achieved. For example, the average α̅ as much as -51.5 × 10(-6)/K with an operating temperature window as wide as 210 K from 122 to 332 K has been observed in a bonded MnCo0.98Cr0.02Ge compound. Moreover, in the region between 250 and 305 K near room temperature, the α value (-119 × 10(-6)/K) remains nearly independent of temperature. Such an excellent performance exceeds that of most other materials reported previously, suggesting it can potentially be used as a NTE material, particularly for compensating the materials with large positive thermal expansions.

  13. Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kumagai, Tomohisa; Nakamura, Kaoru; Yamada, Susumu; Ohnuma, Toshiharu

    2016-08-01

    The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba8Ga16Si30 can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M8Si46 (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M8Si46, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M8Si46, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of mM8Si46, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, fc. That indicates minimum values around fc=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

  14. Thermoelectric Properties of Silicon Germanium: An Investigation of the Reduction of Lattice Thermal Conductivity and Enhancement of Power Factor

    NASA Astrophysics Data System (ADS)

    Lahwal, Ali Sadek

    Thermoelectric materials are of technological interest owing to their ability of direct thermal-to-electrical energy conversion. In thermoelectricity, thermal gradients can be used to generate an electrical power output. Recent efforts in thermoelectrics are focused on developing higher efficient power generation materials. In this dissertation, the overall goal is to investigate both the n-type and p-type of the state of the art thermoelectric material, silicon germanium (SiGe), for high temperature power generation. Further improvement of thermoelectric performance of Si-Ge alloys hinges upon how to significantly reduce the as yet large lattice thermal conductivity, and optimizing the thermoelectric power factor PF. Our methods, in this thesis, will be into two different approaches as follow: The first approach is manipulating the lattice thermal conductivity of n and p-type SiGe alloys via direct nanoparticle inclusion into the n-type SiGe matrix and, in a different process, using a core shell method for the p-type SiGe. This approach is in line with the process of in-situ nanocomposites. Nanocomposites have become a new paradigm for thermoelectric research in recent years and have resulted in the reduction of thermal conductivity via the nano-inclusion and grain boundary scattering of heat-carrying phonons. To this end, a promising choice of nano-particle to include by direct mixing into a SiGe matrix would be Yttria Stabilized Zirconia ( YSZ). In this work we report the preparation and thermoelectric study of n-type SiGe + YSZ nanocomposites prepared by direct mechanical mixing followed by Spark Plasma Sintering (SPS) processing. Specifically, we experimentally investigated the reduction of lattice thermal conductivity (kappaL) in the temperature range (30--800K) of n-type Si 80Ge20P2 alloys with the incorporation of YSZ nanoparticles (20 ˜ 40 nm diameter) into the Si-Ge matrix. These samples synthesized by SPS were found to have densities > 95% of the

  15. Large tunability of lattice thermal conductivity of monolayer silicene via mechanical strain

    NASA Astrophysics Data System (ADS)

    Xie, Han; Ouyang, Tao; Germaneau, Éric; Qin, Guangzhao; Hu, Ming; Bao, Hua

    2016-02-01

    Strain engineering is one of the most promising and effective routes toward continuously tuning the electronic and optic properties of materials, while thermal properties are generally believed to be insensitive to mechanical strain. In this paper, the strain-dependent thermal conductivity of monolayer silicene under uniform biaxial tension is computed by solving the phonon Boltzmann transport equation with interatomic force constants extracted from first-principles calculations. Unlike the commonly believed understanding that thermal conductivity only slightly decreases with increased tensile strain for bulk materials, it is found that the thermal conductivity of silicene can increase dramatically with strain. Depending on the size, the maximum thermal conductivity of strained silicene can be a few times higher than that of the unstrained case. Such an unusual strain dependence is mainly attributed to the dramatic enhancement in the acoustic phonon lifetime. Such enhancement plausibly originates from the flattening of the buckling of the silicene structure upon stretching, which is unique for silicene as compared with other common two-dimensional materials. Our findings offer perspectives on modulating the thermal properties of low-dimensional structures for applications such as thermoelectrics, thermal circuits, and nanoelectronics.

  16. Lattice thermal conductivity of TixZryHf1 -x -yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes

    NASA Astrophysics Data System (ADS)

    Eliassen, Simen N. H.; Katre, Ankita; Madsen, Georg K. H.; Persson, Clas; Løvvik, Ole Martin; Berland, Kristian

    2017-01-01

    In spite of their relatively high lattice thermal conductivity κℓ, the X NiSn (X =Ti , Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that κℓ can be reduced by sublattice alloying on the X site. To cast light on how the alloy composition affects κℓ, we study this system using the phonon Boltzmann-transport equation within the relaxation time approximation in conjunction with density functional theory. The effect of alloying through mass-disorder scattering is explored using the virtual crystal approximation to screen the entire ternary TixZryHf1 -x -yNiSn phase diagram. The lowest lattice thermal conductivity is found for the TixHf1 -xNiSn compositions; in particular, there is a shallow minimum centered at Ti0.5Hf0.5NiSn with κℓ taking values between 3.2 and 4.1 W/mK when the Ti content varies between 20% and 80%. Interestingly, the overall behavior of mass-disorder scattering in this system can only be understood from a combination of the nature of the phonon modes and the magnitude of the mass variance. Mass-disorder scattering is not effective at scattering acoustic phonons of low energy. By using a simple model of grain boundary scattering, we find that nanostructuring these compounds can scatter such phonons effectively and thus further reduce the lattice thermal conductivity; for instance, Ti0.5Hf0.5NiSn with a grain size of L =100 nm experiences a 42% reduction of κℓ compared to that of the single crystal.

  17. Specific heat and thermal conductivity of UCu4+ x Al8- x compounds

    NASA Astrophysics Data System (ADS)

    Nasreen, F.; Torikachvili, M. S.; Kothapalli, K.; Kohama, Y.; Zapf, V. S.; Nakotte, H.

    2013-05-01

    We report on thermal conductivity and specific heat measurements for eight UCu4+ x Al8- x compounds (0 ≤ x ≤ 2.0) as a function of temperature and magnetic field. For this series of compounds, previous magnetic and transport studies indicated a transition from magnetic to a non-magnetic heavy fermion state near x cr ≈ 1.15. This paper presents supplementary specific heat and thermal conductivity studies. The ratio of the specific heat over temperature C/T data on the non magnetic compound with x cr ≈ 1.15 show logarithmic dependence with T, a hallmark of non-Fermi liquid (NFL) behavior due to the proximity of a quantum critical point. Compounds with higher Cu content ( x > x cr ) exhibit unusual temperature scaling in the specific heat possibly due to an increase in disorder between Cu and Al. Thermal conductivity data show stark contrast in the behaviors between the magnetic ( x = 0.5) and non-magnetic compound ( x = 1.75). Our results confirm that a simple free-electron picture is inadequate for the description of the low-temperature thermal conductivity properties in non-magnetic UCu4+ x Al8- x compounds.

  18. Rapid thermal annealing of indium phosphide compound semiconductors

    NASA Technical Reports Server (NTRS)

    Biedenbender, Michael D.; Kapoor, Vik J.; Williams, W. D.

    1987-01-01

    The rapid thermal annealing (RTA) of indium phosphide (InP) substrates using a proximity contact method and silicon nitride encapsulation is investigated. The surface conditions of the InP substrates following cleaning with procedures A and B are analyzed. Procedure A involves using an iodic acid solution to remove work-damage InP surface layers and B is a degasssing process and hydrofluoric acid solution for native oxide removal. AES, XPS, and SIMS data of the proximity contact and silicon nitride encapsulated annealed samples are examined. The data reveal that RTA using proximity contact with silicon wafers does not provide adequate protection; however, the InP sample is successfully annealed when protected by a silicon nitride encapsulant.

  19. Lattice Boltzmann simulation of phase separation under dynamic temperature and shear: Coupling effects of shear convection and thermal diffusion.

    PubMed

    Heping, Wang; Xingguo, Geng; Xiaoguang, Li; Duyang, Zang

    2016-10-01

    This paper presents an exploration of the separation behavior and pattern formation in a shear binary fluid with dynamic temperature after slow cooling via coupled lattice Boltzmann method. The phase separation procedure can be divided into three different stages: spinodal decomposition, domain growth, and domain stretch. The effect of thermal diffusion was observed to be more significant than that of shear convection in the spinodal decomposition stage, while the opposite was observed in the domain growth stage. The slow cooling temperature field significantly prolonged the spinodal decomposition stage, and decreased the separated domain size in domain growth stage. The phase behavior and pattern formation from the disordered state into the coexistence state after slow cooling was investigated during the domain stretch stage. Two typical length scales were obtained according to the equilibrium of two phases, where the number of layers in the corresponding domains was controllable by adjusting the Prandtl number for systems of different scales. The manner in which various viscosities and thermal diffusivities influence the morphologies and kinetic characterizations of the materials was also demonstrated: numerical results indicated that decrease in viscosity can cause increase in the growth exponents of separation fronts and velocity of domain growth, as well as increase in thermal diffusion.

  20. Optic phonon bandwidth and lattice thermal conductivity: The case of Li2X ( X=O , S, Se, Te)

    DOE PAGES

    Mukhopadhyay, S.; Lindsay, L.; Parker, D. S.

    2016-06-07

    Here, we examine the lattice thermal conductivities ( l) of Li2X (X=O, S, Se, Te) using a first-principles Peierls-Boltzmann transport methodology. We find low l values ranging between 12 and 30 W/m-K despite light Li atoms, a large mass difference between constituent atoms and tightly bunched acoustic branches, all features that give high l in other materials including BeSe (630 W/m-1K-1), BeTe (370 W/m-1K-1) and cubic BAs (3150 W/m-1K-1). Together these results suggest a missing ingredient in the basic guidelines commonly used to understand and predict l. Unlike typical simple systems (e.g., Si, GaAs, SiC), the dominant resistance to heat-carryingmore » acoustic phonons in Li2Se and Li2Te comes from interactions of these modes with two optic phonons. These interactions require significant bandwidth and dispersion of the optic branches, both present in Li2X materials. Finally, these considerations are important for the discovery and design of new materials for thermal management applications, and give a more comprehensive understanding of thermal transport in crystalline solids.« less

  1. Cryogenic abnormal thermal expansion properties of carbon-doped La(Fe,Si)13 compounds.

    PubMed

    Li, Shaopeng; Huang, Rongjin; Zhao, Yuqiang; Wang, Wei; Li, Laifeng

    2015-12-14

    Recently, La(Fe,Si)13-based compounds have attracted much attention due to their isotropic and tunable abnormal thermal expansion (ATE) properties as well as bright prospects for practical applications. In this research, we have prepared cubic NaZn13-type carbon-doped La(Fe,Si)13 compounds by the arc-melting method, and their ATE and magnetic properties were investigated by means of variable-temperature X-ray diffraction, strain gauge and the physical property measurement system (PPMS). The experimental results indicate that both micro and macro negative thermal expansion (NTE) behaviors gradually weaken with the increase of interstitial carbon atoms. Moreover, the temperature region with the most remarkable NTE properties has been broadened and near zero thermal expansion (NZTE) behavior occurs in the bulk carbon-doped La(Fe,Si)13 compounds.

  2. Local Lattice Distortion in the Giant Negative Thermal Expansion Material Mn3Cu1-xGexN

    NASA Astrophysics Data System (ADS)

    Iikubo, S.; Kodama, K.; Takenaka, K.; Takagi, H.; Takigawa, M.; Shamoto, S.

    2008-11-01

    Giant negative thermal expansion is achieved in antiperovskite manganese nitrides when the sharp volume change associated with magnetic ordering is broadened by substitution. In this Letter, we address the unique role of the ‘‘magic” element, Ge, for such broadening in Mn3Cu1-xGexN. We present evidence for a local lattice distortion well described by the low-temperature tetragonal (T4) structure of Mn3GeN for a range of x, where the overall structure remains cubic. This structural instability shows a strong correlation with the broadness of the growth of the ordered magnetic moment and, hence, is considered to trigger the broadening of the volume change.

  3. Compound

    NASA Astrophysics Data System (ADS)

    Suzumura, Akitoshi; Watanabe, Masaki; Nagasako, Naoyuki; Asahi, Ryoji

    2014-06-01

    Recently, Cu-based chalcogenides such as Cu3SbSe4, Cu2Se, and Cu2SnSe3 have attracted much attention because of their high thermoelectric performance and their common feature of very low thermal conductivity. However, for practical use, materials without toxic elements such as selenium are preferable. In this paper, we report Se-free Cu3SbS4 thermoelectric material and improvement of its figure of merit ( ZT) by chemical substitutions. Substitutions of 3 at.% Ag for Cu and 2 at.% Ge for Sb lead to significant reductions in the thermal conductivity by 37% and 22%, respectively. These substitutions do not sacrifice the power factor, thus resulting in enhancement of the ZT value. The sensitivity of the thermal conductivity to chemical substitutions in these compounds is discussed in terms of the calculated phonon dispersion and previously proposed models for Cu-based chalcogenides. To improve the power factor, we optimize the hole carrier concentration by substitution of Ge for Sb, achieving a power factor of 16 μW/cm K2 at 573 K, which is better than the best reported for Se-based Cu3SbSe4 compounds.

  4. Crystal lattice of martensite and the reserve of recoverable strain of thermally and thermomechanically treated Ti-Ni shape-memory alloys

    NASA Astrophysics Data System (ADS)

    Prokoshkin, S. D.; Korotitskiy, A. V.; Brailovski, V.; Inaekyan, K. E.; Dubinskiy, S. M.

    2011-08-01

    X-ray diffraction has been used to study shape-memory alloys of composition Ti-(49.73-51.05 at %) Ni subjected to quenching and thermomechanical treatment (TMT) by the scheme "cold deformation ( e = 0.3-1.9) + postdeformation annealing (200-500°C) to provide different defectness of the parent B2 austenite. For the quenched alloys, the concentration dependences of the lattice parameters of the B19' martensite, maximum lattice strain upon martensitic transformation, the crystallographic orientation of the lattice in single crystals, and the reserve of recoverable strain in polycrystals have been determined. The lattice parameters of martensite formed from polygonized, i.e., nanosubgranular, or from nanocrystalline austenite differ from the corresponding parameters of quenched martensite formed from recrystallized austenite, and their difference increases with increasing defectness of the parent-austenite lattice. An increase in the defectness of the austenite lattice is accompanied by a decrease in the reserve of recoverable strain. The deformation of the existing martensite or the formation of stress-assisted martensite under the anisotropic action of external stresses changes the interplanar spacing and the thermal expansion coefficient in different crystallographic directions but does not affect the averaged lattice parameters near the M s- M f interval and the reserve of recoverable strain.

  5. Lattice location and thermal stability of implanted Fe in ZnO

    SciTech Connect

    Rita, E.; Wahl, U.; Correia, J.G.; Alves, E.; Soares, J.C.

    2004-11-22

    The emission channeling technique was applied to evaluate the lattice location of implanted {sup 59}Fe in single-crystalline ZnO. The angular distribution of {beta}{sup -} particles emitted by {sup 59}Fe was monitored with a position-sensitive electron detector, following 60 keV low dose (2.0x10{sup 13} cm{sup -2}) room-temperature implantation of the precursor isotope {sup 59}Mn. The emission patterns around the [0001], [1102],[1101], and [2113] directions revealed that following annealing at 800 deg. C, 95(8)% of the Fe atoms occupy ideal substitutional Zn sites with rms displacements of 0.06-0.09 A.

  6. First-principles calculation of lattice thermal conductivity of (MgxFe1-xO)ferropericlase at lower mantle conditions

    NASA Astrophysics Data System (ADS)

    Ntam, M. C.; Dong, J.; Tang, X.; Goncharov, A. F.

    2011-12-01

    Mg1-xFexO ferropericlase (fp) is the second most abundant lower mantel (LM) mineral with nearly 20% of the volume fraction [e.g Dziewonski and Anderson, 1981, Jackson, 1998, Kellog et al, 1999]. Its thermal conductivity is important to our understanding of the heat flow across the core-mantle boundary (CMB). Yet, it remains poorly constrained due to the challenges in carrying out measurements at LM conditions. Using our calculated lattice thermal conductivity of Fe-free MgO crystal [Tang and Dong 2010] as the starting point, we have evaluated the Fe effects on lattice thermal conductivity of fp by calculating the phonon scattering rates due to lattice anharmonicity and Mg/Fe mass disorder within the vibrational Virtual Crystal Approximation (vVCA). Preliminary results from our study based on an iron content of 12.5% show a significant lowering of lattice thermal conductivity of fp even at the high temperature conditions of the LM.

  7. Thermal Studies of Ammonium Cyanide Reactions: A Model for Thermal Alteration of Prebiotic Compounds in Meteorite Parent Bodies

    NASA Technical Reports Server (NTRS)

    Hammer, P. G.; Locke, D. R.; Burton, A. S.; Callahan, M. P.

    2017-01-01

    Organic compounds in carbonaceous chondrites were likely transformed by a variety of parent body processes including thermal and aqueous processing. Here, we analyzed ammonium cyanide reactions that were heated at different temperatures and times by multiple analytical techniques. The goal of this study is to better understand the effect of hydrothermal alteration on cyanide chemistry, which is believed to be responsible for the abiotic synthesis of purine nucleobases and their structural analogs detected in carbonaceous chondrites.

  8. Thermal equation of state of bcc and hcp Fe: linear response quasi-harmonic lattice dynamics

    NASA Astrophysics Data System (ADS)

    Sha, Xianwei

    2005-03-01

    Linear-response Linear-Muffin-Tin-Orbital calculations have been performed to understand and predict the thermal equation of state, elasticity, and phase stability of bcc and hcp Fe, for input into dynamic shock finite-element simulations. The phonon dispersion and phonon density of states have been calculated at different volumes and various c/a axial ratios for hcp structures, which show good agreements with available experimental data. The thermal conductivity and electrical resistivity at different pressure have been calculated. Free energy functional for bcc and hcp Fe has been derived, and has been further applied to establish the thermal equation of state, bulk modulus K0, dK0/dT, and thermal expansion coefficients under high pressures and temperatures. A detailed comparison with experiment has been made. For hcp Fe, the variations of c/a ratios with temperatures and pressures have been predicted. The influence of anharmonic effects has been examined using tight-binding calculations. This work was supported by US Department of Energy ASCI/ASAP subcontract to Caltech , Grant DOE W-7405-ENG-48 (to REC).

  9. Effect of intermetallic compounds on the thermal conductivity of Ti-Cu composites

    SciTech Connect

    Jagannadham, K.

    2016-03-15

    Ti films were deposited by magnetron sputtering on polycrystalline Cu substrates. The samples were annealed at different temperatures and characterized by x-ray diffraction for phase identification, scanning electron microscopy, and energy dispersive spectrometry for microstructure and composition and transient thermoreflectance for thermal conductivity and interface thermal conductance. The results showed that the diffused layer of Ti in Cu contained intermetallic compounds and solid solution of Ti in Cu. The thermal conductivity of the diffused layer is reduced, and the thickness increased for higher annealing temperature. The interface thermal conductance also decreased for higher temperature of annealing. A stable Cu{sub 4}Ti phase was formed after annealing at 725 °C with thermal conductivity of 10 W m{sup −1} K{sup −1}. The interface thermal conductance between the intermetallic compound and the solid solution of Ti in Cu also was reduced to 30 MW m{sup −2} K{sup −1}. The effective thermal resistance of the diffused layer and the interface was found to increase for higher annealing temperature.

  10. Zero thermal expansion in NaZn13-type La(Fe,Si)13 compounds.

    PubMed

    Wang, Wei; Huang, Rongjin; Li, Wen; Tan, Jie; Zhao, Yuqiang; Li, Shaopeng; Huang, Chuanjun; Li, Laifeng

    2015-01-28

    A zero thermal expansion material in a pure form of NaZn13-type La(Fe,Si)13 was fabricated. Through optimizing the chemical composition, an isotropic zero thermal expansion material is achieved. The obtained materials exhibit a low expansion of |α| < 1.0 × 10(-6) K(-1) (α is the coefficient of linear thermal expansion) over a broad temperature range (15-150 K). The present study indicates that the thermal expansion behavior of the NaZn13-type La(Fe,Si)13 compounds depends mainly on the content of Si element. This new material is desirable in many fields of industry as a reliable and low-cost zero thermal expansion material.

  11. Thermal Conductivity of Compounds Present in the Side Ledge in Aluminium Electrolysis Cells

    NASA Astrophysics Data System (ADS)

    Gheribi, Aïmen E.; Chartrand, Patrice

    2017-08-01

    This paper presents a database for the temperature-dependent thermal conductivity of compounds potentially present in the side ledge formed in aluminium electrolysis cells, between the molten electrolyte used to dissolve the alumina and the side wall. The database is given in the form of an analytical model with sets of parameters for each compound. To determine the model parameters, we considered a robust optimisation approach based on reliable models derived from fundamental physics. Where data are missing, first-principles calculations are utilized to estimate the parameters directly. For all compounds for which data are available, the model's predictions are found to be in very good agreement with reported experimental data.

  12. Heat transfer and fluid flow in microchannels and nanochannels at high Knudsen number using thermal lattice-Boltzmann method.

    PubMed

    Ghazanfarian, J; Abbassi, A

    2010-08-01

    The present paper deals with the two-dimensional numerical simulation of gaseous flow and heat transfer in planar microchannel and nanochannel with different wall temperatures in transitional regime 0.1≤Kn≤1 . An atomistic molecular simulation method is used known as thermal lattice-Boltzmann method. The results of simulation are presented in four cases corresponding to the Fourier flow, shear-driven flow (Couette flow), pressure-driven flow (Poiseuille flow), and mixed shear-pressure-driven flow in the developing and fully developed regions. The mixed shear-pressure-driven flow is divided into two subcases with shear stress and pressure gradient acting in the same and the opposite directions. Normalized temperature and velocity profiles across the channel, distribution of local wall Nusselt number, and friction coefficient are illustrated. Using this method, nonlinear pressure distribution in the streamwise direction, reduction in mass flow rate, C(f) Re, and Nu by increasing the Knudsen number are studied. It is seen that for Couette flow, Nu over the hotter plate is greater than the cooler plate, but for the pressure-driven flow with stationary wall temperature dependency of viscosity and thermal conductivity causes this trend to be reversed. The reversed flow appearance in the velocity profile is captured in the case of opposite shear-pressure-driven flow.

  13. Effects of thermal expansion of the crystal lattice on x-ray crystal spectrometers used for fusion research

    NASA Astrophysics Data System (ADS)

    Delgado-Aparicio, L.; Bitter, M.; Podpaly, Y.; Rice, J.; Burke, W.; Sanchez del Rio, M.; Beiersdorfer, P.; Bell, R.; Feder, R.; Gao, C.; Hill, K.; Johnson, D.; Lee, S. G.; Marmar, E.; Pablant, N.; Reinke, M. L.; Scott, S.; Wilson, R.

    2013-12-01

    X-ray imaging crystal spectrometers with high spectral and spatial resolution are currently being used on magnetically confined fusion devices to infer the time history profiles of ion and electron temperatures as well as plasma flow velocities. The absolute measurement of flow velocities is important for optimizing various discharge scenarios and evaluating the radial electric field in tokamak and stellarator plasmas. Recent studies indicate that the crystal temperature must be kept constant to within a fraction of a degree to avoid changes of the interplanar 2d-spacing by thermal expansion that cause changes in the Bragg angle, which could be misinterpreted as Doppler shifts. For the instrumental parameters of the x-ray crystal spectrometer on Alcator C-Mod, where those thermal effects were investigated, a change of the crystal temperature by 1 °C causes a change of the lattice spacing of the order of Δd = 1 × 10-5 Å introducing a fictitious velocity drift of the order of ˜3 km s-1. This effect must be considered for x-ray imaging crystals spectrometers installed on LHD, KSTAR, EAST, J-TEXT, NSTX and, in the future, W7-X and ITER.

  14. Lattice dynamics and thermal equation of state of cubic CaSiO3 perovskite

    NASA Astrophysics Data System (ADS)

    Sun, Tao; Wentzcovitch, Renata

    2014-03-01

    CaSiO3 perovskite (CaPv) is believed to be the third most abundant mineral in the Earth's lower mantle and is a major component of mid-ocean ridge basalt (MORB). A well constrained thermal equation of state for CaPv is key to several geophysical problems, e.g., lower mantle composition, density contrast between mantle and plates, nature of D'' region, etc. Its experimental and theoretical determination have been very challenging because the cubic structure that CaPv adopts at lower mantle conditions is unstable at low temperatures and some of its harmonic phonons have imaginary frequencies. We have used a recently developed hybrid method combining ab initio molecular dynamics with vibrational normal mode analysis to compute its free energy and thermal equation of state at lower mantle conditions. These results are essential to understand the fate of subducted MORB in the mantle. Research supported by NSF grants EAR-1319361 and EAR-1019853.

  15. Lattice dynamics and thermal equation of state of cubic CaSiO3 perovskite

    NASA Astrophysics Data System (ADS)

    Sun, T.; Wentzcovitch, R. M.

    2013-12-01

    CaSiO3 perovskite (CaPv) is believed to be the third most abundant mineral in the Earth's lower mantle and is a major component of subducted mid-ocean ridge basalt (MORB). A well constrained thermal equation of state for CaPv is key to several geophysical problems, e.g., lower mantle composition, density contrast between mantle and plates, nature of D' region, etc. Its experimental and theoretical determination have been very challenging because the cubic structure that CaPv adopts at lower mantle conditions is unstable at low temperatures and some of its harmonic phonons have imaginary frequencies. We have used a recently developed hybrid method combining ab initio molecular dynamics with vibrational normal mode analysis to compute its free energy and thermal equation of state at lower mantle conditions. These results are essential to understand the fate of subducted MORB in the mantle. Research supported by NSF grants EAR-1319361 and EAR-1019853

  16. Lattice dynamics and thermal equation of state of cubic CaSiO3 perovskite

    NASA Astrophysics Data System (ADS)

    Sun, T.; Wentzcovitch, R. M.

    2014-12-01

    CaSiO3 perovskite (CaPv) is believed to be the third most abundant mineral in the Earth's lower mantle and is a major component of mid-ocean ridge basalt (MORB). A well constrained thermal equation of state for CaPv is key to several geophysical problems, e.g., lower mantle composition, density contrast between mantle and plates, nature of D" region, etc. Its experimental and theoretical determination have been very challenging because the cubic structure that CaPv adopts at lower mantle conditions is unstable at low temperatures and some of its harmonic phonons have imaginary frequencies. We have used a recently developed hybrid method combining ab initio molecular dynamics with vibrational normal mode analysis to compute its free energy and thermal equation of state at lower mantle conditions. These results are essential to understand the fate of subducted MORB in the mantle. Research supported by NSF grants EAR-1319361 and EAR-1019853

  17. Classical, quantum, and thermodynamics of a lattice model exhibiting structural negative thermal expansion

    NASA Astrophysics Data System (ADS)

    Occhialini, Connor A.; Handunkanda, Sahan U.; Curry, Erin B.; Hancock, Jason N.

    2017-03-01

    We consider in detail a simple model supporting a single floppy mode that is often used to heuristically describe instances of negative thermal expansion. A key result is that the translational kinetic energy of the dilating bond network scales extensively with system size and results in dynamical properties which differ qualitatively from considerations built upon harmonic models. We develop an analogy between the dynamics of this model and a modified mechanical pendulum to elucidate the connection between the new results and the familiar harmonic limit. We then propose an appropriate Schrödinger equation for this system and study numerically the quantum mechanical solutions. Marked differences from conventional phonon dynamics and thermodynamics are seen in both classical and quantum limits, in particular a strong twofold enhancement of the (negative) coefficient of thermal expansion. We contextualize the results against real material parameters and discuss related empirical observations.

  18. First principles study on structural, lattice dynamical and thermal properties of BaCeO3

    NASA Astrophysics Data System (ADS)

    Zhang, Qingping; Ding, Jinwen; He, Min

    2017-09-01

    BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

  19. Lattice vibrational modes and phonon thermal conductivity of monolayer MoS2

    NASA Astrophysics Data System (ADS)

    Cai, Yongqing; Lan, Jinghua; Zhang, Gang; Zhang, Yong-Wei

    2014-01-01

    The anharmonic behavior of phonons and intrinsic thermal conductivity associated with the umklapp scattering in monolayer MoS2 sheet are investigated via first-principles calculations within the framework of density functional perturbation theory. In contrast to the negative Grüneissen parameter (γ) occurring in low-frequency modes in graphene, positive γ in the whole Brillouin zone is demonstrated in monolayer MoS2 with much larger γ for acoustic modes than that for the optical modes, suggesting that monolayer MoS2 sheet possesses a positive coefficient of thermal expansion. The calculated phonon lifetimes of the infrared active modes are 5.50 and 5.72 ps for E' and A2'', respectively, in good agreement with experimental results obtained by fitting the dielectric oscillators with the infrared reflectivity spectrum. The lifetime of the Raman A1' mode (38.36 ps) is about seven times longer than those of the infrared modes. The dominated phonon mean free path of monolayer MoS2 is less than 20 nm, about 30-fold smaller than that of graphene. Combined with the nonequilibrium Green's function calculations, the room temperature thermal conductivity of monolayer MoS2 is found to be around 23.2 W m-1 K-1, two orders of magnitude lower than that of graphene.

  20. GC/FT-IR ANALYSIS OF THE THERMALLY LABILE COMPOUND TRIS (2,3-DIBROMOPROPYL) PHOSPHATE

    EPA Science Inventory

    A fast and convenient GC method has been developed for a compound [tris(2,3-dibromopropyl)phosphate] that poses a difficult analytical problem for both GC (thermal instability/low volatility) and LC (not amenable to commonly available, sensitive detectors) analysis. his method em...

  1. GC/FT-IR ANALYSIS OF THE THERMALLY LABILE COMPOUND TRIS (2,3-DIBROMOPROPYL) PHOSPHATE

    EPA Science Inventory

    A fast and convenient GC method has been developed for a compound [tris(2,3-dibromopropyl)phosphate] that poses a difficult analytical problem for both GC (thermal instability/low volatility) and LC (not amenable to commonly available, sensitive detectors) analysis. his method em...

  2. Lattice-Boltzmann-based two-phase thermal model for simulating phase change.

    PubMed

    Kamali, M R; Gillissen, J J J; van den Akker, H E A; Sundaresan, Sankaran

    2013-09-01

    A lattice Boltzmann (LB) method is presented for solving the energy conservation equation in two phases when the phase change effects are included in the model. This approach employs multiple distribution functions, one for a pseudotemperature scalar variable and the rest for the various species. A nonideal equation of state (EOS) is introduced by using a pseudopotential LB model. The evolution equation for the pseudotemperature variable is constructed in such a manner that in the continuum limit one recovers the well known macroscopic energy conservation equation for the mixtures. Heats of reaction, the enthalpy change associated with the phase change, and the diffusive transport of enthalpy are all taken into account; but the dependence of enthalpy on pressure, which is usually a small effect in most nonisothermal flows encountered in chemical reaction systems, is ignored. The energy equation is coupled to the LB equations for species transport and pseudopotential interaction forces through the EOS by using the filtered local pseudotemperature field. The proposed scheme is validated against simple test problems for which analytical solutions can readily be obtained.

  3. Role of ions in thermal diffusion of DNA: Lattice Boltzmann based simulations

    NASA Astrophysics Data System (ADS)

    Hammack, Audrey; Rana, Daharsh; May, Karl; Bledsoe, Matthew; Kreft Pearce, Jennifer; Chen, Yeng-Long

    2008-11-01

    The Ludwig-Soret effect, the migrarion of a species as a consequence of a temperature gradient, has been a factor in the development of microfluidic laboratory instrumentation. In a system consisting of DNA in a buffered salt solution exposed to a temperature gradient in micro channels, it has previously been observed that DNA will migrate to the colder regions, yielding an irregular density profile. We present a computational model in order to quantify the motion of the particles and describe the causes of this migration. In this construct, the salt ions are modeled as charged point particles and DNA as charged beads connected by springs. The motions of particles is calculated by using a combination of Brownian dynamics and the lattice Boltzmann method. We observe that the salt are also affected by the temperature gradient, creating a density profile. By varying the number of ions, the charge of the ions and the length of the DNA chain, we observe that the accumulation of ions in the cold region enhances the migration of the DNA to those regions of the channel.

  4. Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations.

    PubMed

    Kuisma, Mikael; Lundin, Angelica; Moth-Poulsen, Kasper; Hyldgaard, Per; Erhart, Paul

    2016-07-21

    Molecular photoswitches capable of storing solar energy are interesting candidates for future renewable energy applications. Here, using quantum mechanical calculations, we carry out a systematic screening of crucial optical (solar spectrum match) and thermal (storage energy density) properties of 64 such compounds based on the norbornadiene-quadricyclane system. Whereas a substantial number of these molecules reach the theoretical maximum solar power conversion efficiency, this requires a strong red-shift of the absorption spectrum, which causes undesirable absorption by the photoisomer as well as reduced thermal stability. These compounds typically also have a large molecular mass, leading to low storage densities. By contrast, single-substituted systems achieve a good compromise between efficiency and storage density, while avoiding competing absorption by the photo-isomer. This establishes guiding principles for the future development of molecular solar thermal storage systems. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Potential using of infrared thermal imaging to detect volatile compounds released from decayed grapes

    PubMed Central

    Ding, Luyu; Jiao, Leizi; Zheng, Wengang

    2017-01-01

    Previous studies have demonstrated variations in volatile compound content during fruit spoilage. Infrared spectroscopy was proposed as an alternative method to discriminate the various states of decayed fruit through the makeup of their volatile compounds. Based on the infrared spectra of volatile compounds obtained from decayed grapes, this study simplified the extraction of their feature spectra and visualized their gas plumes by using a commercial infrared thermal camera equipped with a custom-made wavelength filter. As a function of volatilization gradients, accumulated gray value and imaging area were proposed as indicators for semi-quantitative analysis in a volatilization range similar to that of ethanol solutions ranging from 10% to 70%. Fresh, seriously decayed, and slightly or moderately decayed grapes were rapidly discriminated through their alcoholic volatiles by thermal images with correct classification ratings of 100%, 93.3%, and 90%, respectively. PMID:28665984

  6. QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.

    PubMed

    Fayet, Guillaume; Rotureau, Patricia; Joubert, Laurent; Adamo, Carlo

    2010-04-01

    The quantitative structure-property relationship (QSPR) methodology was applied to predict the decomposition enthalpies of 22 nitroaromatic compounds, used as indicators of thermal stability. An extended series of descriptors (constitutional, topological, geometrical charge related and quantum chemical) was calculated at two different levels of theory: density functional theory (DFT) and semi-empirical AM1 approaches. Reliable models have been developed for each level, leading to similar correlations between calculated and experimental data (R(2) > 0.98). Hence, both of them can be employed as screening tools for the prediction of thermal stability of nitroaromatic compounds. If using the AM1 model presents the advantage to be less time consuming, DFT allows the calculation of more accurate molecular quantum properties, e.g., conceptual DFT descriptors. In this study, our best QSPR model is based on such descriptors, providing more chemical comprehensive relationships with decomposition reactivity, a particularly complex property for the specific class of nitroaromatic compounds.

  7. Using crystallographic shear to reduce lattice thermal conductivity: high temperature thermoelectric characterization of the spark plasma sintered Magnéli phases WO2.90 and WO2.722.

    PubMed

    Kieslich, Gregor; Veremchuk, Igor; Antonyshyn, Iryna; Zeier, Wolfgang G; Birkel, Christina S; Weldert, Kai; Heinrich, Christophe P; Visnow, Eduard; Panthöfer, Martin; Burkhardt, Ulrich; Grin, Yuri; Tremel, Wolfgang

    2013-10-07

    Engineering of nanoscale structures is a requisite for controlling the electrical and thermal transport in solids, in particular for thermoelectric applications that require a conflicting combination of low thermal conductivity and low electrical resistivity. We report the thermoelectric properties of spark plasma sintered Magnéli phases WO2.90 and WO2.722. The crystallographic shear planes, which are a typical feature of the crystal structures of Magnéli-type metal oxides, lead to a remarkably low thermal conductivity for WO2.90. The figures of merit (ZT = 0.13 at 1100 K for WO2.90 and 0.07 at 1100 K for WO2.722) are relatively high for tungsten-oxygen compounds and metal oxides in general. The electrical resistivity of WO2.722 shows a metallic behaviour with temperature, while WO2.90 has the characteristics of a heavily doped semiconductor. The low thermopower of 80 μV K(-1) at 1100 K for WO2.90 is attributed to its high charge carrier concentration. The enhanced thermoelectric performance for WO2.90 compared to WO2.722 originates from its much lower thermal conductivity, due to the presence of crystallographic shear and dislocations in the crystal structure. Our study is a proof of principle for the development of efficient and low-cost thermoelectric materials based on the use of intrinsically nanostructured materials rather than artificially structured layered systems to reduce lattice thermal conductivity.

  8. Detailed investigation of thermal and electron transport properties in strongly correlated compound Ce6Pd12In5 and its nonmagnetic analog La6Pd12In5

    NASA Astrophysics Data System (ADS)

    Falkowski, M.; Krychowski, D.; Strydom, A. M.

    2016-11-01

    An in-depth study of thermal and electron transport properties including thermal conductivity κ(T), thermoelectric power S(T), and electrical resistivity ρ(T) of the heavy fermion Kondo lattice Ce6Pd12In5 and its nonmagnetic reference compound La6Pd12In5 is presented. The absolute κ(T) value of Ce6Pd12In5 is smaller that than of La6Pd12In5, which indicates that conduction electron-4f electron scattering has a large impact on the reduction of thermal conductivity. The isolated 4f electron contributions to the electrical resistivity ρ 4 f (T), electronic thermal resistivity displayed in the form W e l , 4 f (T) .T, and thermoelectric power S 4 f (T) reveal a low- and high-temperature -lnT behaviour characteristic of Kondo systems with strong crystal-electric field (CEF) interactions. The analysis of phonon scattering processes of lattice thermal conductivity κph(T) in (Ce, La)6Pd12In5 was performed over the whole accessible temperature range according to the Callaway model. In the scope of a theoretical approach based on the perturbation type calculation, we were able to describe our experimental data of ρ 4 f (T) and W e l , 4 f (T) .T by using the model incorporating simultaneously the Kondo effect in the presence of the CEF splitting, as it is foreseen in the framework of the Cornut-Coqblin and Bhattacharjee-Coqblin theory. Considering the fact that there are not many cases of similar studies at all, we also show the numerical calculations of temperature-dependent behaviour of spin-disorder resistivity ρs(T), magnetic resistivity ρ 4 f (T), and occupation number ⟨ N i ⟩ due to the various types of degeneracy of the ground state multiplet of Ce 3 + (J = 5/2).

  9. Simulating thermal boundary conditions of spin-lattice models with weighted averages

    NASA Astrophysics Data System (ADS)

    Wang, Wenlong

    2016-07-01

    Thermal boundary conditions have played an increasingly important role in revealing the nature of short-range spin glasses and is likely to be relevant also for other disordered systems. Diffusion method initializing each replica with a random boundary condition at the infinite temperature using population annealing has been used in recent large-scale simulations. However, the efficiency of this method can be greatly suppressed because of temperature chaos. For example, most samples have some boundary conditions that are completely eliminated from the population in the process of annealing at low temperatures. In this work, I study a weighted average method to solve this problem by simulating each boundary conditions separately and collect data using weighted averages. The efficiency of the two methods is studied using both population annealing and parallel tempering, showing that the weighted average method is more efficient and accurate.

  10. Lattice dynamics and thermal transport in multiferroic CuCrO2

    DOE PAGES

    Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; ...

    2017-02-09

    Inelastic neutron and x-ray scattering measurements of phonons and spin waves in CuCrO2 were performed over a wide range of temperature, and complemented with first-principles simulations. The phonon dispersions and density of states are well reproduced by our density functional cal- culations, and reveal a strong anisotropy of Cu vibrations, with large amplitudes of low-frequency in-plane motions. In addition, we find that spin fluctuations persist above 300 K, far above the N eel temperature for long-range antiferromagnetic order, TN. Modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that the spinmore » fluctuations above TN constitute a strong source of phonon scattering.« less

  11. Correlation of lattice defects and thermal processing in the crystallization of titania nanotube arrays

    NASA Astrophysics Data System (ADS)

    Hosseinpour, Pegah M.; Yung, Daniel; Panaitescu, Eugen; Heiman, Don; Menon, Latika; Budil, David; Lewis, Laura H.

    2014-12-01

    Titania nanotubes have the potential to be employed in a wide range of energy-related applications such as solar energy-harvesting devices and hydrogen production. As the functionality of titania nanostructures is critically affected by their morphology and crystallinity, it is necessary to understand and control these factors in order to engineer useful materials for green applications. In this study, electrochemically-synthesized titania nanotube arrays were thermally processed in inert and reducing environments to isolate the role of post-synthesis processing conditions on the crystallization behavior, electronic structure and morphology development in titania nanotubes, correlated with the nanotube functionality. Structural and calorimetric studies revealed that as-synthesized amorphous nanotubes crystallize to form the anatase structure in a three-stage process that is facilitated by the creation of structural defects. It is concluded that processing in a reducing gas atmosphere versus in an inert environment provides a larger unit cell volume and a higher concentration of Ti3+ associated with oxygen vacancies, thereby reducing the activation energy of crystallization. Further, post-synthesis annealing in either reducing or inert atmospheres produces pronounced morphological changes, confirming that the nanotube arrays thermally transform into a porous morphology consisting of a fragmented tubular architecture surrounded by a network of connected nanoparticles. This study links explicit data concerning morphology, crystallization and defects, and shows that the annealing gas environment determines the details of the crystal structure, the electronic structure and the morphology of titania nanotubes. These factors, in turn, impact the charge transport and consequently the functionality of these nanotubes as photocatalysts.

  12. Determination of the thermal and physical properties of black tattoo ink using compound analysis.

    PubMed

    Humphries, Alexander; Lister, Tom S; Wright, Philip A; Hughes, Michael P

    2013-07-01

    Despite the widespread use of laser therapy in the removal of tattoos, comparatively little is known about its mechanism of action. There is a need for an improved understanding of the composition and thermal properties of the tattoo ink in order that simulations of laser therapy may be better informed and treatment parameters optimised. Scanning electron microscopy and time-of-flight secondary ion mass spectrometry identified that the relative proportions of the constituent compounds of the ink likely to exist in vivo are the following: carbon black pigment (89 %), carvacrol (5 %), eugenol (2 %), hexenol (3 %) and propylene glycol (1 %). Chemical compound property tables identify that changes in phase of these compounds lead to a considerable reduction in the density and thermal conductivity of the ink and an increase in its specific heat as temperature increases. These temperature-dependent values of density, thermal conductivity and specific heat are substantially different to the constant values, derived from water or graphite at a fixed temperature, which have been applied in the simulations of laser therapy as previously described in the literature. Accordingly, the thermal properties of black tattoo ink described in this study provide valuable information that may be used to improve simulations of tattoo laser therapy.

  13. Carcinogenic organic residual compounds readsorbed on thermally reduced graphene materials are released at low temperature.

    PubMed

    Ambrosi, Adriano; Wong, Gwendeline K S; Webster, Richard D; Sofer, Zdeněk; Pumera, Martin

    2013-10-18

    The preliminary oxidation of graphite to graphite oxide followed by a thermal exfoliation is one of the methods most frequently employed in the preparation of graphene. Such thermally reduced graphene can be widely used for several applications that range from coatings to sensing device fabrication. It is therefore important to investigate in detail the fabrication procedure, the structural features of the resulting graphene, and its potential toxicological effects. Low-molecular-weight and carcinogenic compounds are known to be generated during the thermal reduction/exfoliation of graphite oxide. Such compounds are readsorbed onto the reduced material during the cooling process. We investigate here the composition of the organic compounds that are adsorbed onto the graphene material and show that they can be easily released during the following processing steps even at temperatures as low as 50 °C. Some of the released organic compounds are classified as highly carcinogenic. The results shown here are important not only from a chemical point of view to better understand the composition and properties of the graphene material produced, but also to bring attention to the potential toxicological effects that the synthesis itself or the post-production processes can cause. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Structural Characterization of Mg/Al hydrotalcite-like Compounds and their Thermal Stability

    NASA Astrophysics Data System (ADS)

    Zhang, Shuhua; Yang, Siyuan; Wang, Cheng; Liu, Weijun; Gu, Xiaodan; Gan, Wenjun; Xue, Xiaoyu

    2014-03-01

    Hydrotalcite-like compounds, repersented by the formula [M1-x 2 + Mx3+ (OH)2]Xx/n n - . nH2O (M2+ = Ni2+, Mg2+, Cu2+,etc; M3+ = Al3+, Fe3+, etc; Xn- = CO32- , NO3-,etc) possess the brucite-like layers [Mg(OH)2] with positive charge and anionic compounds in the interlayer to form neutral materials. Catalytic effects to decompose NOx from automobile exhaust were highly related with the difference of M2+ and thermal stability because the catylists locate are about 200 ~ 500°. In this paper, Mg-Al-Cu and Mg-Al-Ni hydrotalcite-like compounds were characterized by XRD and FT-IR spectra and the thermal stability were analyzed by TGA and DTA. Even though they both have the typical diffraction peaks of hydrotalcites, but their interlayer spaces are different. Some weak chemical bonds were observed to be formed in Mg-Al-Ni hydrotalcites by FT-IR. Mg-Al-Ni hydrotalcite-like compound degraded at lower temperature, by contrast, Mg-Al-Cu hydrotalcite has the better structural stablilty and thermal stability.

  15. Time-resolved observation of band-gap shrinking and electron-lattice thermalization within X-ray excited gallium arsenide.

    PubMed

    Ziaja, Beata; Medvedev, Nikita; Tkachenko, Victor; Maltezopoulos, Theophilos; Wurth, Wilfried

    2015-12-11

    Femtosecond X-ray irradiation of solids excites energetic photoelectrons that thermalize on a timescale of a few hundred femtoseconds. The thermalized electrons exchange energy with the lattice and heat it up. Experiments with X-ray free-electron lasers have unveiled so far the details of the electronic thermalization. In this work we show that the data on transient optical reflectivity measured in GaAs irradiated with femtosecond X-ray pulses can be used to follow electron-lattice relaxation up to a few tens of picoseconds. With a dedicated theoretical framework, we explain the so far unexplained reflectivity overshooting as a result of band-gap shrinking. We also obtain predictions for a timescale of electron-lattice thermalization, initiated by conduction band electrons in the temperature regime of a few eVs. The conduction and valence band carriers were then strongly non-isothermal. The presented scheme is of general applicability and can stimulate further studies of relaxation within X-ray excited narrow band-gap semiconductors.

  16. Quantum and thermal phase transitions in a bosonic atom-molecule mixture in a two-dimensional optical lattice

    NASA Astrophysics Data System (ADS)

    de Forges de Parny, L.; Rousseau, V. G.

    2017-01-01

    We study the ground state and the thermal phase diagram of a two-species Bose-Hubbard model, with U(1 ) ×Z2 symmetry, describing atoms and molecules on a two-dimensional optical lattice interacting via a Feshbach resonance. Using quantum Monte Carlo simulations and mean-field theory, we show that the conversion between the two species, coherently coupling the atomic and molecular states, has a crucial impact on the Mott-superfluid transition and stabilizes an insulating phase with a gap controlled by the conversion term—the Feshbach insulator—instead of a standard Mott-insulating phase. Depending on the detuning between atoms and molecules, this model exhibits three phases: the Feshbach insulator, a molecular condensate coexisting with noncondensed atoms, and a mixed atomic-molecular condensate. Employing finite-size scaling analysis, we observe three-dimensional (3D) X Y (3D Ising) transition when U(1 ) (Z2) symmetry is broken, whereas the transition is first order when both U(1 ) and Z2 symmetries are spontaneously broken. The finite-temperature phase diagram is also discussed. The thermal disappearance of the molecular superfluid leads to a Berezinskii-Kosterlitz-Thouless transition with unusual universal jump in the superfluid density. The loss of the quasi-long-range coherence of the mixed atomic and molecular superfluid is more subtle since only atoms exhibit conventional Berezinskii-Kosterlitz-Thouless criticality. We also observe a signal compatible with a classical first-order transition between the mixed superfluid and the normal Bose liquid at low temperature.

  17. Lattice Constant, Resistivity, Specific Heat, and Thermal Expansion Studies in the Mixed Valent-Kondo System CERIUM-INDIUM(3-X)TIN(X)

    NASA Astrophysics Data System (ADS)

    Maury, Alvaro

    This thesis focuses on a study of the CeIn(,3 -x)Sn(,x) system, of which, the terminal compound CeIn(,3) was known to be trivalent and exhibit Kondo behavior, while CeSn(,3) was thought to be weakly mixed valent. The object of the study was primarily to determine how the thermodynamic and transport properties evolve as we go from the mixed valent behavior of CeSn(,3) into the trivalent behavior of CeIn(,3), by alloying. From room temperature x-ray measurements, the lattice constants of the CeIn(,3-x)Sn(,x) system follow a linear behavior for x < 1.8 indicative of a stable trivalent character of Ce. The lattice constants depart from the linear behavior at x = 1.8, suggesting a mixed valent region for 1.8 < x < 3.0. The resistivity measurements yield a behavior of the maximum in the magnetic resistivity of CeIn(,3-x)Sn(,x) that increases in the mixed valent region (i.e. 1.8 < x < 3.0) as the mixed valent-trivalent boundary is approached, that is, as x decreases; the maximum magnetic resistivity peaks at the transition region (i.e. x (TURNEQ) 1.8) and drops precipitously in the trivalent side. The coefficient of the electronic specific heat as measured by us and other workers, as well as the very low temperature values of the magnetic susceptibility, also increase as x decreases in the mixed valent region, peak at x (TURNEQ) 1.8, and decrease in the trivalent region (i.e. 0 < x < 1.8). The behavior of the three quantities, resistivity, electronic coefficient of specific heat and zero temperature susceptibility can be fitted to what a Fermi liquid theory of mixed valence predicts, but only if the valence of CeSn(,3) is taken to be 3.6 at T = 0 K and not 3.1 as previously thought. From thermal expansion measurements we obtain a behavior of the valence of CeSn(,3) that is well fitted by the same Fermi liquid theory of mixed valence. The temperature dependence of the magnetic resistivity of samples in the mixed valent region near the mixed valent -trivalent boundary is

  18. Effect of removal of phenolic compounds on structural and thermal properties of sunflower protein isolate.

    PubMed

    Malik, M A; Sharma, H K; Saini, C S

    2016-09-01

    The present study evaluated the effect of removal of polyphenols on the structural properties of protein isolates extracted from sunflower seed and kernel. The structural and thermal changes in protein upon phenolic interaction were studied using circular dichroism, differential scanning calorimetry, thermal gravimetric analysis, X-ray diffraction, sodium dodecyl sulphate-polyacrylamide gel electrophoresis (SDS-PAGE), and Fourier Transform Infrared (FT-IR) spectroscopy. Presence of phenolic compounds in proteins decreased the ordered structure content with parallel increase in unordered structure content. Denaturation temperature was higher for protein isolates with phenolic compounds while, enthalpy decreased upon phenolic interaction. In the presence of phenolic compounds, higher mass loss was observed upon heating. Crystalinity and crystal size got increased after removal of phenolic compounds. Protein isolates from kernels had higher percentage of crystalinity and crystal size as compared to seed protein isolates. Higher molecular weights were observed for protein isolates with phenolic compounds. Presence of polyphenols reduced the hydrophobicity as well the sulfhydryl content and increased the particle size of proteins.

  19. Thermally Activated Motion of a Screw Dislocation Overcoming the Peierls Potential for Prismatic Slip in an hcp Lattice

    NASA Astrophysics Data System (ADS)

    Edagawa, Keiichi; Suzuki, Takayoshi; Takeuchi, Shin

    1998-07-01

    The prismatic slip in hcp metals has been studied by calculating the thermally activated motion of a 1/3[11\\bar{2}0] screw dislocation in a two-dimensional Peierls potential assumed in the (11\\bar{2}0) plane. The kink pair formation process for the transition of the dislocation from a stable position to another under applied stress has been investigated and the activation energies for the two types of transitions constituting the prismatic slip have been calculated. Using the activation energies, the critical flow stress τc has been deduced as a function of the direction of the applied stress χ and temperature. The calculated τc χ relations deviate significantly from the Schmid law and well reproduce the deviation relation observed in the experimental data of Ti. The deviation from the Schmid law originates in a structural feature of the hcp lattice itself, i.e., a zigzag arrangement along the prismatic plane of atomic rows.

  20. Freezing and thawing of artificial ice by thermal switching of geometric frustration in magnetic flux lattices.

    PubMed

    Trastoy, J; Malnou, M; Ulysse, C; Bernard, R; Bergeal, N; Faini, G; Lesueur, J; Briatico, J; Villegas, Javier E

    2014-09-01

    The problem of an ensemble of repulsive particles on a potential-energy landscape is common to many physical systems and has been studied in multiple artificial playgrounds. However, the latter usually involve fixed energy landscapes, thereby impeding in situ investigations of the particles' collective response to controlled changes in the landscape geometry. Here, we experimentally realize a system in which the geometry of the potential-energy landscape can be switched using temperature as the control knob. This realization is based on a high-temperature superconductor in which we engineer a nanoscale spatial modulation of the superconducting condensate. Depending on the temperature, the flux quanta induced by an applied magnetic field see either a geometrically frustrated energy landscape that favours an ice-like flux ordering, or an unfrustrated landscape that yields a periodic flux distribution. This effect is reflected in a dramatic change in the superconductor's magneto-transport. The thermal switching of the energy landscape geometry opens new opportunities for the study of ordering and reorganization in repulsive particle manifolds.

  1. Thermal dilepton rates and electrical conductivity of the QGP from the lattice

    NASA Astrophysics Data System (ADS)

    Ding, Heng-Tong; Kaczmarek, Olaf; Meyer, Florian

    2016-08-01

    We investigate the temperature dependence of the thermal dilepton rate and the electrical conductivity of the gluon plasma at temperatures of 1.1, 1.3, and 1.5 Tc in quenched QCD. Making use of nonperturbatively clover-improved Wilson valence quarks allows for a clean extrapolation of the vector meson correlation function to the continuum limit. We found that the vector correlation function divided by T3 is almost temperature independent in the current temperature window. The spectral functions are obtained by χ2 fitting of phenomenologically inspired Ansätze for the spectral function to the continuum extrapolated correlator data, where the correlations between the data points have been included. Systematic uncertainties arising from varying the Ansätze motivated from strong coupling theory as well as perturbation theory are discussed and estimated. We found that the electrical conductivity of the hot medium, related to the slope of the vector spectral function at zero frequency and momentum, is 0.2 Ce m≲σ /T ≲0.7 Ce m for T =1.1 Tc and 0.2 Ce m≲σ /T ≲0.4 Ce m for the higher temperatures. The dilepton rates and soft photon rates, resulting from the obtained spectral functions, show no significant temperature dependence, either.

  2. Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7–xTex

    SciTech Connect

    Bansal, Dipanshu; Li, Chen W.; Said, Ayman H.; Abernathy, Douglas L.; Yan, Jiaqiang; Delaire, Olivier A.

    2015-12-07

    Phonon properties of Mo3Sb7–xTex (x = 0, 1.5, 1.7), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution of Te for Sb leads to pronounced changes in the electronic struc- ture, local bonding, phonon density of states (DOS), dispersions, and phonon lifetimes. Alloying with tellurium shifts the Fermi level upward, near the top of the valence band, resulting in a strong suppression of electron-phonon screening, and a large overall stiffening of interatomic force- constants. The suppression in electron-phonon coupling concomitantly increases group velocities and suppresses phonon scattering rates, surpassing the effects of alloy-disorder scattering, and re- sulting in a surprising increased lattice thermal conductivity in the alloy. We also identify that the local bonding environment changes non-uniformly around different atoms, leading to variable perturbation strengths for different optical phonon branches. The respective roles of changes in phonon group velocities and phonon lifetimes on the lattice thermal conductivity are quantified. Lastly, our results highlight the importance of the electron-phonon coupling on phonon mean-free-paths in this compound, and also estimates the contributions from boundary scattering, umklapp scattering, and point-defect scattering.

  3. Abnormal thermal expansion properties of cubic NaZn13-type La(Fe,Al)13 compounds.

    PubMed

    Li, Wen; Huang, Rongjin; Wang, Wei; Zhao, Yuqiang; Li, Shaopeng; Huang, Chuanjun; Li, Laifeng

    2015-02-28

    The cubic NaZn13-type La(Fe,Al)13 compounds were synthesized, and their linear thermal expansion properties were investigated in the temperature range of 4.2-300 K. It was found that these compounds exhibit abnormal thermal expansion behavior, i.e., pronounced negative thermal expansion (NTE) or zero thermal expansion (ZTE) behavior, below the Curie temperature due to the magnetovolume effect (MVE). Moreover, in the La(Fe,Al)13 compounds, the modification of the coefficient of thermal expansion (CTE) as well as the abnormal thermal expansion (ATE) temperature-window is achieved through optimizing the proportion of Fe and Al. Typically, the average CTE of the LaFe13-xAlx compounds with x = 1.8 reaches as large as -10.47 × 10(-6) K(-1) between 100 and 225 K (ΔT = 125 K). Also, the ZTE temperature-window of the LaFe13-xAlx compounds with x = 2.5 and x = 2.7 could be broadened to 245 K (from 5 to 250 K). Besides, the magnetic properties of these compounds were measured and correlated with the abnormal thermal expansion behavior. The present results highlight the potential application of such La(Fe,Al)13 compounds with abnormal thermal expansion properties in cryogenic engineering.

  4. Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation.

    PubMed

    Dove, Martin T; Fang, Hong

    2016-06-01

    Negative thermal expansion (NTE) is the phenomenon in which materials shrink rather than expand on heating. Although NTE had been previously observed in a few simple materials at low temperature, it was the realisation in 1996 that some materials have NTE over very wide ranges of temperature that kick-started current interest in this phenomenon. Now, nearly two decades later, a number of families of ceramic NTE materials have been identified. Increasingly quantitative studies focus on the mechanism of NTE, through techniques such as high-pressure diffraction, local structure probes, inelastic neutron scattering and atomistic simulation. In this paper we review our understanding of vibrational mechanisms of NTE for a range of materials. We identify a number of different cases, some of which involve a small number of phonons that can be described as involving rotations of rigid polyhedral groups of atoms, others where there are large bands of phonons involved, and some where the transverse acoustic modes provide the main contribution to NTE. In a few cases the elasticity of NTE materials has been studied under pressure, identifying an elastic softening under pressure. We propose that this property, called pressure-induced softening, is closely linked to NTE, which we can demonstrate using a simple model to describe NTE materials. There has also been recent interest in the role of intrinsic anharmonic interactions on NTE, particularly guided by calculations of the potential energy wells for relevant phonons. We review these effects, and show how anhamonicity affects the response of the properties of NTE materials to pressure.

  5. Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation

    NASA Astrophysics Data System (ADS)

    Dove, Martin T.; Fang, Hong

    2016-06-01

    Negative thermal expansion (NTE) is the phenomenon in which materials shrink rather than expand on heating. Although NTE had been previously observed in a few simple materials at low temperature, it was the realisation in 1996 that some materials have NTE over very wide ranges of temperature that kick-started current interest in this phenomenon. Now, nearly two decades later, a number of families of ceramic NTE materials have been identified. Increasingly quantitative studies focus on the mechanism of NTE, through techniques such as high-pressure diffraction, local structure probes, inelastic neutron scattering and atomistic simulation. In this paper we review our understanding of vibrational mechanisms of NTE for a range of materials. We identify a number of different cases, some of which involve a small number of phonons that can be described as involving rotations of rigid polyhedral groups of atoms, others where there are large bands of phonons involved, and some where the transverse acoustic modes provide the main contribution to NTE. In a few cases the elasticity of NTE materials has been studied under pressure, identifying an elastic softening under pressure. We propose that this property, called pressure-induced softening, is closely linked to NTE, which we can demonstrate using a simple model to describe NTE materials. There has also been recent interest in the role of intrinsic anharmonic interactions on NTE, particularly guided by calculations of the potential energy wells for relevant phonons. We review these effects, and show how anhamonicity affects the response of the properties of NTE materials to pressure.

  6. Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

    NASA Astrophysics Data System (ADS)

    Skelton, Jonathan M.; Jackson, Adam J.; Dimitrievska, Mirjana; Wallace, Suzanne K.; Walsh, Aron

    2015-04-01

    Cu2ZnSnS4 (CZTS) is a promising material for photovoltaic and thermoelectric applications. Issues with quaternary semiconductors include chemical disorder (e.g., Cu-Zn antisites) and disproportionation into secondary phases (e.g., ZnS and Cu2SnS3). To provide a reference for the pure kesterite structure, we report the vibrational spectra—including both infra-red and Raman intensities—from lattice-dynamics calculations using first-principles force constants. Three-phonon interactions are used to estimate phonon lifetimes (spectral linewidths) and thermal conductivity. CZTS exhibits a remarkably low lattice thermal conductivity, competitive with high-performance thermoelectric materials. Transition from the sulfide to selenide (Cu2ZnSnSe4) results in softening of the phonon modes and an increase in phonon lifetimes.

  7. Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study

    NASA Astrophysics Data System (ADS)

    Liao, Bolin; Qiu, Bo; Zhou, Jiawei; Huberman, Samuel; Esfarjani, Keivan; Chen, Gang

    2015-03-01

    The electron-phonon interaction is well known to create major resistance to electron transport in metals and semiconductors, whereas fewer studies are directed to its effect on phonon transport, especially in semiconductors. We calculate the phonon lifetimes due to scattering with electrons (or holes), combine them with the intrinsic lifetimes due to the anharmonic phonon-phonon interaction, all from first principles, and evaluate the effect of the electron-phonon interaction on the lattice thermal conductivity of silicon. Unexpectedly, we find a significant reduction of the lattice thermal conductivity at room temperature as the carrier concentration goes above 1019 cm-3 (the reduction reaches up to 45% in p -type silicon at around 1021 cm-3 ), a range of great technological relevance to thermoelectric materials.

  8. Ab initio study of the lattice thermal conductivity of Cu2O using the generalized gradient approximation and hybrid density functional methods

    NASA Astrophysics Data System (ADS)

    Linnera, J.; Karttunen, A. J.

    2017-07-01

    The lattice thermal conductivity of Cu2O was studied using ab initio density functional methods. The performance of generalized gradient approximation (GGA), GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic and phonon-related properties. The 3 d transition metal oxides such as Cu2O are known to be a challenging case for pure GGA functionals, and in comparison to the GGA-PBE the PBE0 hybrid functional clearly improves the description of both electronic and phonon-related properties. The most striking difference is found in the lattice thermal conductivity, where the GGA underestimates it as much as 40% in comparison to experiments, while the difference between the experiment and the PBE0 hybrid functional is only a few percent.

  9. Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage

    PubMed Central

    2016-01-01

    Molecular photoswitches that are capable of storing solar energy, so-called molecular solar thermal storage systems, are interesting candidates for future renewable energy applications. In this context, substituted norbornadiene-quadricyclane systems have received renewed interest due to recent advances in their synthesis. The optical, thermodynamic, and kinetic properties of these systems can vary dramatically depending on the chosen substituents. The molecular design of optimal compounds therefore requires a detailed understanding of the effect of individual substituents as well as their interplay. Here, we model absorption spectra, potential energy storage, and thermal barriers for back-conversion of several substituted systems using both single-reference (density functional theory using PBE, B3LYP, CAM-B3LYP, M06, M06-2x, and M06-L functionals as well as MP2 calculations) and multireference methods (complete active space techniques). Already the diaryl substituted compound displays a strong red-shift compared to the unsubstituted system, which is shown to result from the extension of the conjugated π-system upon substitution. Using specific donor/acceptor groups gives rise to a further albeit relatively smaller red-shift. The calculated storage energy is found to be rather insensitive to the specific substituents, although solvent effects are likely to be important and require further study. The barrier for thermal back-conversion exhibits strong multireference character and as a result is noticeably correlated with the red-shift. Two possible reaction paths for the thermal back-conversion of diaryl substituted quadricyclane are identified and it is shown that among the compounds considered the path via the acceptor side is systematically favored. Finally, the present study establishes the basis for high-throughput screening of norbornadiene-quadricyclane compounds as it provides guidelines for the level of accuracy that can be expected for key properties from

  10. Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage.

    PubMed

    Kuisma, Mikael J; Lundin, Angelica M; Moth-Poulsen, Kasper; Hyldgaard, Per; Erhart, Paul

    2016-02-25

    Molecular photoswitches that are capable of storing solar energy, so-called molecular solar thermal storage systems, are interesting candidates for future renewable energy applications. In this context, substituted norbornadiene-quadricyclane systems have received renewed interest due to recent advances in their synthesis. The optical, thermodynamic, and kinetic properties of these systems can vary dramatically depending on the chosen substituents. The molecular design of optimal compounds therefore requires a detailed understanding of the effect of individual substituents as well as their interplay. Here, we model absorption spectra, potential energy storage, and thermal barriers for back-conversion of several substituted systems using both single-reference (density functional theory using PBE, B3LYP, CAM-B3LYP, M06, M06-2x, and M06-L functionals as well as MP2 calculations) and multireference methods (complete active space techniques). Already the diaryl substituted compound displays a strong red-shift compared to the unsubstituted system, which is shown to result from the extension of the conjugated π-system upon substitution. Using specific donor/acceptor groups gives rise to a further albeit relatively smaller red-shift. The calculated storage energy is found to be rather insensitive to the specific substituents, although solvent effects are likely to be important and require further study. The barrier for thermal back-conversion exhibits strong multireference character and as a result is noticeably correlated with the red-shift. Two possible reaction paths for the thermal back-conversion of diaryl substituted quadricyclane are identified and it is shown that among the compounds considered the path via the acceptor side is systematically favored. Finally, the present study establishes the basis for high-throughput screening of norbornadiene-quadricyclane compounds as it provides guidelines for the level of accuracy that can be expected for key properties from

  11. Nanostructure and thermal properties of melt compounded PE/clay nanocomposites filled with an organosilylated montmorillonite

    SciTech Connect

    Scarfato, Paola; Incarnato, Loredana; Di Maio, Luciano; Dittrich, Bettina; Niebergall, Ute; Böhning, Martin; Schartel, Bernhard

    2015-12-17

    In this work we report on the functionalization of a natural sodium montmorillonite (MMT) with (3-glycidyloxypropyl)trimethoxysilane by a silylation procedure and on its use as nanofiller in melt compounding of polyethylene nanocomposites. The obtained organosilylated clay showed higher interlayer spacing than the original MMT and higher thermal stability with respect to most of commercial organoclays modified with alkylammonium salts. Its addition (at 5wt%) to two different polyethylene matrices (a low density polyethylene, LDPE, and a high density polyethylene, HDPE), processed in a pilot-scale twin-screw extruder, allowed to produce hybrids with nanoscale dispersion of the filler, as demonstrated by X-ray diffraction. Thermogravimetric and differential scanning thermal analyses point out that the obtained nanocomposites do not show noticeable changes in the thermal behavior of both LDPE and HDPE, even if a slight reduction in the overall bulk crystallinity was observed in presence of the nanofillers.

  12. Nanostructure and thermal properties of melt compounded PE/clay nanocomposites filled with an organosilylated montmorillonite

    NASA Astrophysics Data System (ADS)

    Scarfato, Paola; Incarnato, Loredana; Di Maio, Luciano; Dittrich, Bettina; Niebergall, Ute; Böhning, Martin; Schartel, Bernhard

    2015-12-01

    In this work we report on the functionalization of a natural sodium montmorillonite (MMT) with (3-glycidyloxypropyl)trimethoxysilane by a silylation procedure and on its use as nanofiller in melt compounding of polyethylene nanocomposites. The obtained organosilylated clay showed higher interlayer spacing than the original MMT and higher thermal stability with respect to most of commercial organoclays modified with alkylammonium salts. Its addition (at 5wt%) to two different polyethylene matrices (a low density polyethylene, LDPE, and a high density polyethylene, HDPE), processed in a pilot-scale twin-screw extruder, allowed to produce hybrids with nanoscale dispersion of the filler, as demonstrated by X-ray diffraction. Thermogravimetric and differential scanning thermal analyses point out that the obtained nanocomposites do not show noticeable changes in the thermal behavior of both LDPE and HDPE, even if a slight reduction in the overall bulk crystallinity was observed in presence of the nanofillers.

  13. Investigation of thermodynamic parameters in the thermal decomposition of plastic waste-waste lube oil compounds.

    PubMed

    Kim, Yong Sang; Kim, Young Seok; Kim, Sung Hyun

    2010-07-01

    Thermal decomposition properties of plastic waste-waste lube oil compounds were investigated under nonisothermal conditions. Polyethylene (PE), polypropylene (PP), polystyrene (PS), and polyethylene terephthalate (PET) were selected as representative household plastic wastes. A plastic waste mixture (PWM) and waste lube oil (WLO) were mixed with mixing ratios of 33, 50, and 67 (w/w) % on a PWM weight basis, and thermogravimetric (TG) experiments were performed from 25 to 600 degrees C. The Flynn-Wall method and the Ozawa-Flynn-Wall method were used for analyses of thermodynamic parameters. In this study, activation energies of PWM/WLO compounds ranged from 73.4 to 229.6 kJ/mol between 0.2 and 0.8 of normalized mass conversions, and the 50% PWM/WLO compound had lower activation energies and enthalpies among the PWM/WLO samples at each mass conversion. At the point of maximum differential mass conversion, the analyzed activation energies, enthalpies, entropies, and Gibbs free energies indicated that mixing PWM and WLO has advantages in reducing energy to decrease the degree of disorder. However, no difference in overall energy that would require overcoming both thermal decomposition reactions and degree of disorder was observed among PWM/WLO compounds under these experimental conditions.

  14. Application of thermal desorption to the biological monitoring of organic compounds in exhaled breath.

    PubMed

    Periago, J F; Prado, C; Ibarra, I; Tortosa, J

    1993-12-24

    We have developed a thermal desorption-gas chromatographic method for the analysis of organic compounds in exhaled breath air, to be used in the biological monitoring of environmental exposure. The exhaled breath sampler is based on the concentration of compounds present in alveolar air in a solid sorbent material. Isoflurane (1-chloro-2,2,2-trifluoroethyl-difluoromethyl-ether), an inhaled anaesthetic used widely in surgery, and styrene, used in boat construction and the manufacture of fibreglass-reinforced plastics, are partially eliminated from the body in exhaled breath, samples of which can therefore be used to monitor biological exposure to these two organic compounds. Recoveries were tested in controlled atmospheres of isoflurane or styrene, with Chromosorb 106 or Tenax, respectively, as the adsorbent. We also investigated the influence of relative humidity, an important factor in breath sampling, on adsorption.

  15. Electronic and thermal properties of compounds bearing diimide, azomethine and triphenylamine units

    NASA Astrophysics Data System (ADS)

    Grucela-Zajac, Marzena; Bijak, Katarzyna; Zaleckas, Ernestas; Grigalevicius, Saulius; Wiacek, Malgorzata; Janeczek, Henryk; Schab-Balcerzak, Ewa

    2014-11-01

    New triphenylamine containing azomethine diimides and two kinds of poly(azomethine imide)s, i.e., linear and branched were synthesized. These compounds were prepared from two diamines, that is, N,N‧-bis(4-amino-2,3,5,6-tetramethylphenyl)phtalene-1,2,4,5-dicarboximide (DAPhDI), N,N‧-bis(5-aminonaphtalen)naphthalene-1,4,5,8-dicarboxyimide (DANDI-2) and 4-formyltriphenylamine, 4,4‧-diformyltriphenylamine and 4,4‧,4″-triformyltriphenylamine. The structures of the compounds were characterized by means of FTIR, 1H NMR spectroscopy and elemental analysis; the results show an agreement with the proposed structure. Thermal properties of prepared azomethine diimides and polymers were evaluated by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Obtained compounds exhibited high thermal stability with 5% weight-loss temperatures above 390 °C. Azomethine diimides exhibited glass-forming properties with high glass-transition temperatures 216 and 308 °C. Optical properties of the prepared compounds were investigated by UV-vis and photoluminescence (PL) measurements. All compounds emitted blue light in NMP solution and in solid state as blend with PMMA. The electrochemical properties, that is, orbital energies and resulting energy gap were estimated based on cyclic voltammetry (CV). All synthesized material showed reversible reduction process, furthermore AzPhDI and AzNDI showed partially reversible oxidation process. Electrochemical band gap was found in the range 1.23-1.70 eV. Low molecular weight model compounds were tested as bipolar host materials in blue phosphorescent organic light emitting diodes (OLEDs). The devices exhibited turn-on voltages of about 5.5 V and maximum brightness of 40-220 cd/m2.

  16. Effect of AlN content on the lattice site location of terbium ions in Al x Ga1-x N compounds

    NASA Astrophysics Data System (ADS)

    Fialho, M.; Rodrigues, J.; Magalhães, S.; Correia, M. R.; Monteiro, T.; Lorenz, K.; Alves, E.

    2016-03-01

    Terbium lattice site location and optical emission in Tb implanted Al x Ga1-x N (0 ≤ x ≤ 1) samples grown by halide vapour phase epitaxy on (0001) sapphire substrates are investigated as a function of AlN content. The samples were implanted with a fluence of 5 × 1014 cm-2 of terbium ions and an energy of 150 keV. Lattice implantation damage is reduced using channelled ion implantation performed along the <0001> axis, normal to the sample surface. Afterwards, thermal annealing treatments at 1400 °C for GaN and 1200 °C for samples with x > 0 were performed to reduce the damage and to activate the optical emission of Tb3+ ions. The study of lattice site location is achieved measuring detailed angular ion channelling scans across the <0001>, < 10\\bar{1}1> and < \\bar{2}113> axial directions. The precise location of the implanted Tb ions is obtained by combining the information of these angular scans with simulations using the Monte Carlo code FLUX. In addition to a Ga/Al substitutional fraction and a random fraction, a fraction of Tb ions occupying a site displaced by 0.2 Å along c-axis from the Ga/Al substitutional site was considered, giving a good agreement between the experimental results and the simulation. Photoluminescence studies proved the optical activation of Tb3+ after thermal annealing and the enhancement of the 5D4 to 7F6 transition intensity with increasing AlN content.

  17. Magnetic structure of the antiferromagnetic Kondo lattice compounds CeRhAl4Si2 and CeIrAl4Si2

    DOE PAGES

    Ghimire, N. J.; Calder, S.; Janoschek, M.; ...

    2015-06-01

    In this article, we have investigated the magnetic ground state of the antiferromagnetic Kondo-lattice compounds CeMAl4Si2(M = Rh, Ir) using neutron powder diffraction. Although both of these compounds show two magnetic transitions TN1 and TN2 in the bulk properties measurements, evidence for magnetic long-range order was only found below the lower transition TN2. Analysis of the diffraction profiles reveals a commensurate antiferromagnetic structure with a propagation vector k = (0, 0, 1/2). The magnetic moment in the ordered state of CeRhAl4Si2 and CeIrAl4Si2 were determined to be 1.14(2) and 1.41(3) μB/Ce, respectively, and are parallel to the crystallographic c-axis inmore » agreement with magnetic susceptibility measurements.« less

  18. Thermal Modeling of a Hybrid Thermoelectric Solar Collector with a Compound Parabolic Concentrator

    NASA Astrophysics Data System (ADS)

    Lertsatitthanakorn, C.; Jamradloedluk, J.; Rungsiyopas, M.

    2013-07-01

    In this study radiant light from the sun is used by a hybrid thermoelectric (TE) solar collector and a compound parabolic concentrator (CPC) to generate electricity and thermal energy. The hybrid TE solar collector system described in this report is composed of transparent glass, an air gap, an absorber plate, TE modules, a heat sink to cool the water, and a storage tank. Incident solar radiation falls on the CPC, which directs and reflects the radiation to heat up the absorber plate, creating a temperature difference across the TE modules. The water, which absorbs heat from the hot TE modules, flows through the heat sink to release its heat. The results show that the electrical power output and the conversion efficiency depend on the temperature difference between the hot and cold sides of the TE modules. A maximum power output of 1.03 W and a conversion efficiency of 0.6% were obtained when the temperature difference was 12°C. The thermal efficiency increased as the water flow rate increased. The maximum thermal efficiency achieved was 43.3%, corresponding to a water flow rate of 0.24 kg/s. These experimental results verify that using a TE solar collector with a CPC to produce both electrical power and thermal energy seems to be feasible. The thermal model and calculation method can be applied for performance prediction.

  19. Coupled theoretical interpretation and experimental investigation of the anisotropy of the lattice thermal conductivity of Bi{sub 2}Te{sub 3} single crystal

    SciTech Connect

    Jacquot, A.; Bayer, B.; Winkler, M.; Boettner, H.; Jaegle, M.

    2012-09-15

    The Debye model is modified for the calculation of the lattice thermal conductivity and used to gain insight into the anisotropy of Bi{sub 2}Te{sub 3}. In this work, the Debye temperature is not used to estimate the cutoff frequencies of the phonons that carry heat. The cutoff frequencies are defined by setting an upper limit to the energy of acoustic phonons using the complete dispersion relations. The anisotropy of the thermal conductivity is found to be unrelated to the anisotropy of the sound velocities. It is found that the sound velocity is almost isotropic when the longitudinal and two transversal waves are added together. In addition the relaxation time must be a function of the cutoff frequencies and counterbalances the anisotropy arising from the variation of the number of acoustic phonons traveling in various directions. It is concluded that the anisotropy of the thermal conductivity is mostly related to the Grueneisen's constant. - Graphical abstract: Dispersion relations of Bi{sub 2}Te{sub 3} along c-axis. The cutoff frequencies are found to be anisotropic and are defined exactly in this article where the acoustic branch crosses the optical branch. This affects both the number of phonons that carry heat in a given direction and the number of phonons that can scatter them. This is decisive for understanding the lattice thermal conductivity. Highlights: Black-Right-Pointing-Pointer Prediction of the anisotropy of the lattice thermal conductivity. Black-Right-Pointing-Pointer Provide a definition of the cutoff frequencies that makes sense. Black-Right-Pointing-Pointer Reduction of the number of frees parameter in phenomenological model. Black-Right-Pointing-Pointer Prediction that the anisotropy is a function of the scattering mechanism. Black-Right-Pointing-Pointer Means of experimental verification of theory.

  20. Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures

    PubMed Central

    Gong, Feng; Duong, Hai M.; Papavassiliou, Dimitrios V.

    2016-01-01

    Here, we present a review of recent developments for an off-lattice Monte Carlo approach used to investigate the thermal transport properties of multiphase composites with complex structure. The thermal energy was quantified by a large number of randomly moving thermal walkers. Different modes of heat conduction were modeled in appropriate ways. The diffusive heat conduction in the polymer matrix was modeled with random Brownian motion of thermal walkers within the polymer, and the ballistic heat transfer within the carbon nanotubes (CNTs) was modeled by assigning infinite speed of thermal walkers in the CNTs. Three case studies were conducted to validate the developed approach, including three-phase single-walled CNTs/tungsten disulfide (WS2)/(poly(ether ether ketone) (PEEK) composites, single-walled CNT/WS2/PEEK composites with the CNTs clustered in bundles, and complex graphene/poly(methyl methacrylate) (PMMA) composites. In all cases, resistance to heat transfer due to nanoscale phenomena was also modeled. By quantitatively studying the influencing factors on the thermal transport properties of the multiphase composites, it was found that the orientation, aggregation and morphology of fillers, as well as the interfacial thermal resistance at filler-matrix interfaces would limit the transfer of heat in the composites. These quantitative findings may be applied in the design and synthesis of multiphase composites with specific thermal transport properties. PMID:28335270

  1. Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures.

    PubMed

    Gong, Feng; Duong, Hai M; Papavassiliou, Dimitrios V

    2016-07-30

    Here, we present a review of recent developments for an off-lattice Monte Carlo approach used to investigate the thermal transport properties of multiphase composites with complex structure. The thermal energy was quantified by a large number of randomly moving thermal walkers. Different modes of heat conduction were modeled in appropriate ways. The diffusive heat conduction in the polymer matrix was modeled with random Brownian motion of thermal walkers within the polymer, and the ballistic heat transfer within the carbon nanotubes (CNTs) was modeled by assigning infinite speed of thermal walkers in the CNTs. Three case studies were conducted to validate the developed approach, including three-phase single-walled CNTs/tungsten disulfide (WS₂)/(poly(ether ether ketone) (PEEK) composites, single-walled CNT/WS₂/PEEK composites with the CNTs clustered in bundles, and complex graphene/poly(methyl methacrylate) (PMMA) composites. In all cases, resistance to heat transfer due to nanoscale phenomena was also modeled. By quantitatively studying the influencing factors on the thermal transport properties of the multiphase composites, it was found that the orientation, aggregation and morphology of fillers, as well as the interfacial thermal resistance at filler-matrix interfaces would limit the transfer of heat in the composites. These quantitative findings may be applied in the design and synthesis of multiphase composites with specific thermal transport properties.

  2. Effects of monovalent cation doping on the structure, microstructure, lattice distortion and magnetic behavior of single crystalline NdMnO3 compounds.

    PubMed

    Nandy, Anshuman; Pradhan, S K

    2015-10-21

    Pure and 15 mol% Na, K-doped NdMnO3 compounds with perovskite structures are prepared by sol-gel method. Tiny single crystals are formed after sintering the compounds at 1000 °C. The effect of Na and K doping as well as the effect of sintering temperature on the formation and microstructure of NdMnO3 are studied in detail by the Rietveld refinement technique using X-ray powder diffraction data. Single phase formation and single crystalline growth are also confirmed by high resolution transmission electron microscopy (HRTEM). Bond angles and bond lengths are calculated and shown by 3D diagrams. Monovalent doping induces noticeable changes in the microstructure and yields better structural stability in these compounds. Doping results in the change of Mn-O, Nd-O and Mn-O-Mn bond lengths which in turn reduces the lattice and octahedral distortion in the system along with an increase in the tolerance factor. The magnetic properties of these compounds are also modified as a result of doping. The temperature dependent magnetization results show that the Neel temperature of antiferromagnetic NdMnO3 compound is 67.2 K and the Curie temperatures of ferromagnetic Nd0.85Na0.15MnO3 and Nd0.85K0.15MnO3 compounds are 99.1 K and 98.6 K respectively. Both 15% Na and K doping results in a similar TC in doped NdMnO3 compounds.

  3. Analysis of organic compounds in water by direct adsorption and thermal desorption. [Dissertation

    SciTech Connect

    Ryan, J.P. Jr.

    1980-03-01

    An instrument was designed and constructed that makes it possible to thermally desorb organic compounds from wet adsorption traps to a gas chromatograph in an efficient and reproducible manner. Based on this device, a method of analyzing organics in water was developed that is rapid, sensitive, and of broader scope than previously published methods. The system was applied to the analysis of compounds with a wide range of volatilities. Temperature and flow parameters were investigated and specific procedures for quantitation were established. Real samples, including tap water and well water, were also analyzed with this system. Depending on the analysis requirements, the thermal desorption instrument can be used with either packed column or high resolution open-tubular column gas chromatography. The construction plans of normal and high-resolution systems are presented along with chromatograms and data produced by each. Finally, an improved thermal desorption instrument is described. Modifications to the basic system, including splitless injection onto a capillary column, automation, dual cryogenic trapping, reduction of scale, and effluent splitting to dual detection are discussed at length as they relate to the improved instrument.

  4. Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms.

    PubMed

    Li, Jiazhong; Liu, Huanxiang; Huo, Xing; Gramatica, Paola

    2013-02-01

    The decomposition behavior of energetic materials is very important for the safety problems concerning their production, transportation, use and storage, because molecular decomposition is intimately connected to their explosive properties. Nitroaromatic compounds, particularly nitrobenzene derivatives, are often considered as prototypical energetic molecules, and some of them are commonly used as high explosives. Quantitative structure-activity relationship (QSAR) represents a potential tool for predicting the thermal stability properties of energetic materials. But it is reported that constructing general reliable models to predict their stability and their potential explosive properties is a very difficult task. In this work, we make our efforts to investigate the relationship between the molecular structures and corresponding thermal stabilities of 77 nitrobenzene derivatives with various substituent functional groups (in ortho, meta and/or para positions). The proposed best MLR model, developed by the new software QSARINS, based on Genetic Algorithm for variable selection and with various validation tools, is robust, stable and predictive with R(2) of 0.86, QLOO (2) of 0.79 and CCC of 0.90. The results indicated that, though difficult, it is possible to build predictive, externally validated QSAR models to estimate the thermal stability of nitroaromatic compounds. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Degradation of pharmaceutical compounds in water by non-thermal plasma treatment.

    PubMed

    Magureanu, Monica; Mandache, Nicolae Bogdan; Parvulescu, Vasile I

    2015-09-15

    Pharmaceutical compounds became an important class of water pollutants due to their increasing consumption over the last years, as well as due to their persistence in the environment. Since conventional waste water treatment plants are unable to remove certain non-biodegradable pharmaceuticals, advanced oxidation processes was extensively studied for this purpose. Among them, non-thermal plasma was also recently investigated and promising results were obtained. This work reviews the recent research on the oxidative degradation of pharmaceuticals using non-thermal plasma in contact with liquid. As target compounds, several drugs belonging to different therapeutic groups were selected: antibiotics, anticonvulsants, anxiolytics, lipid regulators, vasodilatators, contrast media, antihypertensives and analgesics. It was found that these compounds were removed from water relatively fast, partly degraded, and partly even mineralized. In order to ensure the effluent is environmentally safe it is important to identify the degradation intermediates and to follow their evolution during treatment, which requires complex chemical analysis of the solutions. Based on this analysis, degradation pathways of the investigated pharmaceuticals under plasma conditions were suggested. After sufficient plasma treatment the final organic by-products present in the solutions were mainly small molecules in an advanced oxidation state.

  6. Lattice thermal expansion of the solid solutions (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7}

    SciTech Connect

    Wu, Hongdan; Lei, Xinrong; Zhang, Jinhua; Yu, Jishun; Zhang, Suxin

    2014-09-15

    Highlights: • Sm-doped La{sub 2}Ce{sub 2}O{sub 7} was prepared by the coprecipitation–calcination method. • In situ HT-XRD measurements revealed that is much stable than 8YSZ. • Its thermal expansion is better than 8YSZ. - Abstract: A series of solid solutions with the general formula (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7} (0.0 ≤ x ≤ 1.0) were prepared by the coprecipitation–calcination method. The products obtained were characterized by powder X-ray diffraction for phase purity. It was observed that La{sup 3+} and Sm{sup 3+} can form complete solid solution in (La,Sm){sub 2}Ce{sub 2}O{sub 7} with defect-fluorite-type phase. The unit cell parameters of these solutions were calculated by a least squares method and the lattice parameters decreased linearly as x increased. The lattice thermal expansion behavior of (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7} (0.0 ≤ x ≤ 1.0) was investigated by high-temperature X-ray diffraction in the temperature range 298–1623 K. The lattice parameters a{sub T} of all the solutions at different temperature can be expressed as a{sub T} = a + bT + cT{sup 2}. As x < 1, the thermal expansion has a sudden decrease at ca. 473 K. The coefficients of lattice thermal expansion of Sm{sub 2}Ce{sub 2}O{sub 7} were 10.2–13.6 × 10{sup −6} K{sup −1} from 298 to 1623 K, and without the thermal contraction at low temperature. The materials show positive or negative thermal expansion due to the asymmetric anharmonic vibration.

  7. Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

    PubMed Central

    Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

    2016-01-01

    For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted. PMID:28773736

  8. Electronic structure and magnetism in the layered triangular lattice compound CeAuAl4Ge2

    NASA Astrophysics Data System (ADS)

    Zhang, S.; Aryal, N.; Huang, K.; Chen, K.-W.; Lai, Y.; Graf, D.; Besara, T.; Siegrist, T.; Manousakis, E.; Baumbach, R. E.

    2017-09-01

    Results are reported for the f -electron intermetallic CeAuAl4Ge2 , where the atomic arrangement of the cerium ions creates the conditions for possible geometric frustration. The magnetic susceptibility follows a Curie-Weiss temperature dependence at elevated temperatures, revealing that the cerium ions are trivalent. At lower temperatures the crystal electric field splits the Hund's rule multiplet, resulting in a weak low-temperature magnetic exchange interaction and ordering near TM≈1.4 K . This occurs within a metallic Kondo lattice, where electrical resistivity and heat capacity measurements show that the Kondo-driven electronic correlations are negligible. Quantum oscillations are detected in ac-magnetic susceptibility measurements and uncover small charge carrier effective masses. Electronic structure calculations reveal that inclusion of an on-f -site Coulomb repulsion (Hubbard) U results in antiferromagnetic order and causes the f -electron bands to move away from the Fermi level, resulting in electronic behavior that is dominated by the s ,p , and d bands, which are all characterized by light electron masses. Thus, CeAuAl4Ge2 may provide a starting point for investigating geometric magnetic frustration in a cerium lattice without strong Kondo hybridization, where calculations provide useful guidance.

  9. Reactive oxygen species (ROS) and dimethylated sulphur compounds in coral explants under acute thermal stress.

    PubMed

    Gardner, Stephanie G; Raina, Jean-Baptiste; Ralph, Peter J; Petrou, Katherina

    2017-03-08

    Coral bleaching is intensifying with global climate change. While the causes for these catastrophic events are well understood, the cellular mechanism that triggers bleaching is not well established. Our understanding of coral bleaching processes is hindered by the lack of robust methods for studying interactions between host and symbiont at the single-cell level. Here we exposed coral explants to acute thermal stress and measured oxidative stress, more specifically, reactive oxygen species (ROS), in individual symbiont cells. Furthermore, we measured concentrations of dimethylsulphoniopropionate (DMSP) and dimethylsulphoxide (DMSO) to elucidate the role of these compounds in coral antioxidant function. This work demonstrates the application of coral explants for investigating coral physiology and biochemistry under thermal stress and delivers a new approach to study host-symbiont interactions at the microscale, allowing us to directly link intracellular ROS with DMSP and DMSO dynamics.

  10. Laboratory investigation of thermal degradation of a mixture of hazardous organic compounds. 1

    SciTech Connect

    Graham, J.L.; Hall, D.L.; Dellinger, B.

    1986-07-01

    In this report, the effect of oxygen concentration on the thermal stability of the components of a mixture of carbon tetrachloride, monochlorobenzene, 1,1,2-trichloro-,1,2,2-trifluoroethane (Freon 113 (Du Pont)), trichloroethylene, and toluene and the formation of thermal reaction products is examined. Thermal decomposition studies were conducted in atmospheres in which combustion oxygen was in excess, stoichiometric, and absent (pyrolysis). The components were also run individually in atmospheres with stoichiometric and excess oxygen. Results indicate that decreasing oxygen concentration increased the stability of the mixture components except Freon 113 and carbon tetrachloride. Furthermore, with the exception of Freon 113, each component was less stable in the mixture as compared to pure compound data. The stability of Freon 113 remained unchanged regardless of reaction atmosphere. It was found that the number and complexity of thermal reaction products increased with decreasing oxygen concentration. In all cases, products ranged from simple chlorinated aliphatics to complex polynuclear aromatics. 18 references, 7 figures, 2 tables.

  11. Electronic and thermal properties of TiFe{sub 2} compound: An ab initio study

    SciTech Connect

    Sathyakumari, V. S.; Sankar, S. Mahalakshmi, K.; Subashree, G.; Krithiga, R.

    2015-06-24

    A systematic study of electronic, and thermal properties such as the Density of states, Fermi energy, Debye temperature and specific heat coefficient, has been carried out using the results of electronic bandstructure and related characteristics of the Laves phase compound, TiFe{sub 2}. Computation of electronic bandstructure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available results of literature.

  12. Electronic and thermal properties of TiFe2 compound: An ab initio study

    NASA Astrophysics Data System (ADS)

    Sathyakumari, V. S.; Sankar, S.; Mahalakshmi, K.; Subashree, G.; Krithiga, R.

    2015-06-01

    A systematic study of electronic, and thermal properties such as the Density of states, Fermi energy, Debye temperature and specific heat coefficient, has been carried out using the results of electronic bandstructure and related characteristics of the Laves phase compound, TiFe2. Computation of electronic bandstructure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available results of literature.

  13. Strong cationic oxidizers: thermal decomposition, electronic structure and magnetism of their compounds.

    PubMed

    Leszczyński, Piotr J; Grochala, Wojciech

    2013-01-01

    Strong oxidizers could be provisionally defined as compounds for which the standard redox potential exceeds 2.0 V in the NHE scale. Compounds which contain transition or post-transition metals at their unusually high positive oxidation states constitute one important family of strong oxidizers. Majority of such systems typically exhibit either diamagnetic or 'simple' paramagnetic properties down to very low temperatures. This is connected with the fact that highest oxidation states of metals are stabilized in fluoride environment and that binary high-valence metal fluorides form either molecular(OD) or low-dimensional (usually !D) crystals. The ternary and higher fluorides are usually OD in electronic sense leading again to low ordering temperatures. The situation becomes more interesting in selected compounds of Ag(II),the strongest oxidizer among all divalent cations, where one finds 2D or even 3D magnetic ordering at elevated temperatures.Thermal stability, electronic structure and magnetic properties of strong oxidizers are discussed jointly in this contribution with emphasis on the compounds of unique divalent silver.

  14. Temperature dependencies of the lattice constants and thermal expansion coefficients of Sm3Fe5O12 and Er3Fe5O12 single crystals

    NASA Astrophysics Data System (ADS)

    Guillot, M.; Rodic, D.; Mitric, M.

    1993-05-01

    The temperature dependencies of the lattice parameters of erbium and samarium iron garnets (ErIG and SmIG) are refined from precise x-ray diffraction data obtained on small spherical single crystals in the 20-300 K temperature range; the variations of the thermal linear expansion coefficients are immediately deduced. For ErIG, the lattice constants and the expansion coefficients present anomalies observed at 20, 59, 75, and 105 K, respectively, whereas for SmIG singularities are situated at 40 and 68 K. These anomalies are interpreted as originating from spin-reorientation transition and from the onset of noncollinear magnetic structure of the rare-earth magnetic moments.

  15. Evolution of a double-front Rayleigh-Taylor system using a graphics-processing-unit-based high-resolution thermal lattice-Boltzmann model.

    PubMed

    Ripesi, P; Biferale, L; Schifano, S F; Tripiccione, R

    2014-04-01

    We study the turbulent evolution originated from a system subjected to a Rayleigh-Taylor instability with a double density at high resolution in a two-dimensional geometry using a highly optimized thermal lattice-Boltzmann code for GPUs. Our investigation's initial condition, given by the superposition of three layers with three different densities, leads to the development of two Rayleigh-Taylor fronts that expand upward and downward and collide in the middle of the cell. By using high-resolution numerical data we highlight the effects induced by the collision of the two turbulent fronts in the long-time asymptotic regime. We also provide details on the optimized lattice-Boltzmann code that we have run on a cluster of GPUs.

  16. Effect of Substitutional Pb Doping on Bipolar and Lattice Thermal Conductivity in p-Type Bi0.48Sb1.52Te₃.

    PubMed

    Kim, Hyun-Sik; Lee, Kyu Hyoung; Yoo, Joonyeon; Youn, Jehun; Roh, Jong Wook; Kim, Sang-Il; Kim, Sung Wng

    2017-07-06

    Cation substitutional doping is an effective approach to modifying the electronic and thermal transports in Bi₂Te₃-based thermoelectric alloys. Here we present a comprehensive analysis of the electrical and thermal conductivities of polycrystalline Pb-doped p-type bulk Bi0.48Sb1.52Te₃. Pb doping significantly increased the electrical conductivity up to ~2700 S/cm at x = 0.02 in Bi0.48-xPbxSb1.52Te₃ due to the increase in hole carrier concentration. Even though the total thermal conductivity increased as Pb was added, due to the increased hole carrier concentration, the thermal conductivity was reduced by 14-22% if the contribution of the increased hole carrier concentration was excluded. To further understand the origin of reduction in the thermal conductivity, we first estimated the contribution of bipolar conduction to thermal conductivity from a two-parabolic band model, which is an extension of the single parabolic band model. Thereafter, the contribution of additional point defect scattering caused by Pb substitution (Pb in the cation site) was analyzed using the Debye-Callaway model. We found that Pb doping significantly suppressed both the bipolar thermal conduction and lattice thermal conductivity simultaneously, while the bipolar contribution to the total thermal conductivity reduction increased at high temperatures. At Pb doping of x = 0.02, the bipolar thermal conductivity decreased by ~30% from 0.47 W/mK to 0.33 W/mK at 480 K, which accounts for 70% of the total reduction.

  17. Competing anisotropies on 3d sub-lattice of YNi{sub 4–x}Co{sub x}B compounds

    SciTech Connect

    Caraballo Vivas, R. J.; Rocco, D. L.; Reis, M. S.; Caldeira, L.; Coelho, A. A.

    2014-08-14

    The magnetic anisotropy of 3d sub-lattices has an important rule on the overall magnetic properties of hard magnets. Intermetallics alloys with boron (R-Co/Ni-B, for instance) belong to those hard magnets family and are useful objects to help to understand the magnetic behavior of 3d sub-lattice, specially when the rare earth ions R do not have magnetic nature, like YCo{sub 4}B ferromagnetic material. Interestingly, YNi{sub 4}B is a paramagnetic material and Ni ions do not contribute to the magnetic anisotropy. We focused therefore our attention to YNi{sub 4–x}Co{sub x}B series, with x = 0, 1, 2, 3, and 4. The magnetic anisotropy of these compounds is deeper described using statistical and preferential models of Co occupation among the possible Wyckoff positions into the CeCo{sub 4}B type hexagonal structure. We found that the preferential model is the most suitable to explain the magnetization experimental data.

  18. Interlayer states arising from anionic electrons in the honeycomb-lattice-based compounds A e AlSi (A e =Ca , Sr, Ba)

    NASA Astrophysics Data System (ADS)

    Lu, Yangfan; Tada, Tomofumi; Toda, Yoshitake; Ueda, Shigenori; Wu, Jiazhen; Li, Jiang; Horiba, Koji; Kumigashira, Hiroshi; Zhang, Yaoqing; Hosono, Hideo

    2017-03-01

    We report that the interlayer states common to the compounds A e AlSi (A e =Ca , Sr, Ba) arise from F-center-like electrons arrayed in periodic cavities. The SrPtSb-type intermetallic phases exhibit electrons localized to columns of the trigonal bipyramidal A e3A l2 cages running perpendicular to the honeycomb layers. Ab initio calculations in combination with hard/soft x-ray photoemission spectroscopic measurements reveal that these features correspond to the anionic electrons that hybridize with apical Al 3 pz orbitals from the honeycomb layers above and below. Extra bands with a significant dispersion along the kz direction therefore contribute to the Fermi level in contrast to the apparent two-dimensional connectivity of the bonding in the compounds, and completely account for the presence of interlayer states. Our study demonstrates how the cage centers may serve as electronically important crystallographic sites, and extend the anionic electron concept into honeycomb lattice compounds.

  19. Provide a suitable range to include the thermal creeping effect on slip velocity and temperature jump of an air flow in a nanochannel by lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Karimipour, Arash

    2017-01-01

    The thermal creeping effect on slip velocity of air forced convection through a nanochannel is studied for the first time by using a lattice Boltzmann method. The nanochannel side walls are kept hot while the cold inlet air streams along them. The computations are presented for the wide range of Reynolds number, Knudsen number and Eckert number while slip velocity and temperature jump effects are involved. Moreover appropriate validations are performed versus previous works concerned the micro-nanoflows. The achieved results are shown as the velocity and temperature profiles at different cross sections, streamlines and isotherms and also the values of slip velocity and temperature jump along the nanochannel walls. The ability of the lattice Boltzmann method to simulate the thermal creeping effects on hydrodynamic and thermal domains of flow is shown at this study; so that its effects should be involved at lower values of Eckert number and higher values of Reynolds number especially at entrance region where the most temperature gradient exists.

  20. Molecular mobility depending on chain length and thermally induced molecular motion of n-alkane/urea inclusion compounds

    NASA Astrophysics Data System (ADS)

    Nakaoki, Takahiko; Nagano, Hiromasa; Yanagida, Toshinori

    2004-08-01

    Solid-state high resolution 13C NMR was used to analyze the end group conformation and molecular mobility of n-alkanes in a urea host as a function of the carbon number of the n-alkane. It was shown that the chemical shift of the inner methylenes could be interpreted by the γ- gauche effect. Of further interest is our finding that the chemical shift of 3-methylene is independent of both chain length and temperature, a result indicating that the torsional rotation of the bond ω 3 between the 4-methylene and 5-methylene carbons is so inhibited that there is little gauche conformation. The chemical shift of the inner methylenes indicated a different tendency between the even- and the odd-numbered n-alkanes. The fact that the signals of the even-numbered n-alkanes were observed at a comparatively more upfield location than those of the odd-numbered ones indicated that the even-numbered n-alkane had a higher molecular mobility and tended to adopt a more gauche conformation. The decomposition temperature obtained by thermal analysis also suggested a difference between the even- and odd-numbered n-alkanes. The decomposition temperature of the even-numbered n-alkane/urea inclusion compounds was a little lower than that of the odd-numbered ones, a disparity corresponding to the higher molecular mobility of the n-alkane in the urea host. The spin-lattice relaxation time ( T1C) increased with increasing chain length for chains with less than the 14 carbon atoms but reached a constant value for all longer chains. This result is completely different from that for the n-alkane crystal, which gave a longer T1C depending on the chain length, and can be explained by a reduced intermolecular interaction between the n-alkane and the urea host. Clearly, T1C measurements can be applied to confirm the formation of inclusion compounds. However, the different T1C values between the methyl, 2-, 3-, and inner methylene carbons indicates that the n-alkane molecule does not rotate so fast

  1. Thermal desorption-gas chromatography for the determination of emission of volatile organic compounds from furnishing materials.

    PubMed

    Igielska, B; Wiglusz, R; Jarnuszkiewicz, I

    1995-01-01

    In order to determine volatile organic compounds (VOC) released from the building and furnishing materials gas chromatography with air samples enrichment on Tenax TA and thermal desorption was used. The results obtained were compared with the results of air samples enrichment on active carbon with carbon disulfide extraction. To the thermal desorption the home made device, a similar to device developed at Research Triangle Institute (USA), was used. The both methods of the air samples enrichment with thermal desorption or carbon disulfide extraction showed that the emission of the volatile organic compounds from the PVC floor covering is very low within the range from 0.01 to 0.03 mg/m2.h. Thermal desorption technique allows to detect a larger number of compounds in trace levels.

  2. Synthesis, characterization, thermal and computational studies of novel tetra-azido compounds as energetic plasticizers

    NASA Astrophysics Data System (ADS)

    Baghersad, Mohammad Hadi; Habibi, Azizollah; Heydari, Akbar

    2017-02-01

    In this paper, four azido compounds have been synthesized and characterized as new energetic plasticizers. Nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy, elemental analysis, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and differential thermal analysis (DTA) have been used to identify and determine the properties of the synthesized plasticizers. The plasticization effect of plasticizers on glycidyl azide polymer (GAP) has been investigated by viscosity measurements and thermal analysis of the prepolymer-plasticizer mixtures and plasticized binders. The plasticized mixtures were cured by a diisocyanate curing agent and the glass transition temperature and decomposition temperature of the cured polyurethane binders were measured. Thermal analysis of the prepolymer-plasticizer and cured polymer mixtures showed that the synthesized plasticizers are completely compatible with the GAP binder and have a very good plasticizing effect. Furthermore, equilibrium geometry and heats of formation of each of the plasticizer molecules were obtained using the thermochemical T1 recipe, which is available in wave function Spartan software. Comparing empirical heats of combustion and calculated heats of combustion by using the heats of formation showed that the suggested optimum molecular structure by the T1 recipe has a high similarity to the real molecular structure of these molecules.

  3. Formation risk of toxic and other unwanted compounds in pressure-assisted thermally processed foods.

    PubMed

    Bravo, K Segovia; Ramírez, R; Durst, R; Escobedo-Avellaneda, Z J; Welti-Chanes, J; Sanz, P D; Torres, J A

    2012-01-01

    Consumers demand, in addition to excellent eating quality, high standards of microbial and chemical safety in shelf-stable foods. This requires improving conventional processing technologies and developing new alternatives such as pressure-assisted thermal processing (PATP). Studies in PATP foods on the kinetics of chemical reactions at temperatures (approximately 100 to 120 °C) inactivating bacterial spores in low-acid foods are severely lacking. This review focuses on a specific chemical safety risk in PATP foods: models predicting if the activation volume value (V(a) ) of a chemical reaction is positive or negative, and indicating if the reaction rate constant will decrease or increase with pressure, respectively, are not available. Therefore, the pressure effect on reactions producing toxic compounds must be determined experimentally. A recent model solution study showed that acrylamide formation, a potential risk in PATP foods, is actually inhibited by pressure (that is, its V(a) value must be positive). This favorable finding was not predictable and still needs to be confirmed in food systems. Similar studies are required for other reactions producing toxic compounds including polycyclic aromatic hydrocarbons, heterocyclic amines, N-nitroso compounds, and hormone like-peptides. Studies on PATP inactivation of prions, and screening methods to detect the presence of other toxicity risks of PATP foods, are also reviewed.

  4. Ionothermal synthesis of open-framework metal phosphates with a Kagomé lattice network exhibiting canted anti-ferromagnetism† †Electronic supplementary information (ESI) available: Cif files, atomic parameters, X-ray diffraction patterns, IR spectra, TG curves, and thermal ellipsoid plot and atomic label schemes of compound 1–4. See DOI: 10.1039/c4tc00290c Click here for additional data file.

    PubMed Central

    Wang, Guangmei; Valldor, Martin; Mallick, Bert

    2014-01-01

    Four open-framework transition-metal phosphates; (NH4)2Co3(HPO4)2F4 (1), (NH4)Co3(HPO4)2(H2PO4)F2 (2), KCo3(HPO4)2(H2PO4)F2 (3), and KFe3(HPO4)2(H2PO4)F2 (4); are prepared by ionothermal synthesis using pyridinium hexafluorophosphate as the ionic liquid. Single-crystal X-ray diffraction analyses reveal that the four compounds contain cobalt/iron–oxygen/fluoride layers with Kagomé topology composed of interlinked face-sharing MO3F3/MO4F2 octahedra. PO3OH pseudo-tetrahedral groups augment the [M3O6F4] (1)/[M3O8F2] layers on both sides to give M3(HPO4)2F4 (1) and M3(HPO4)2F2 (2–4) layers. These layers are stacked along the a axis in a sequence AA…, resulting in the formation of a layer structure for (NH4)2Co3(HPO4)2F4(1). In NH4Co3(HPO4)2(H2PO4)F2 and KM3(HPO4)2(H2PO4)F2, the M3(HPO4)2F2 layers are stacked along the a axis in a sequence AAi… and are connected by [PO3(OH)] tetrahedra, giving rise to a 3-D open framework structure with 10-ring channels along the [001] direction. The negative charges of the inorganic framework are balanced by K+/NH4 + ions located within the channels. The magnetic transition metal cations themselves form layers with stair-case Kagomé topology. Magnetic susceptibility and magnetization measurements reveal that all four compounds exhibit a canted anti-ferromagnetic ground state (T c = 10 or 13 K for Co and T c = 27 K for Fe) with different canting angles. The full orbital moment is observed for both Co2+ and Fe2+. PMID:25580250

  5. Ionothermal synthesis of open-framework metal phosphates with a Kagomé lattice network exhibiting canted anti-ferromagnetism†Electronic supplementary information (ESI) available: Cif files, atomic parameters, X-ray diffraction patterns, IR spectra, TG curves, and thermal ellipsoid plot and atomic label schemes of compound 1-4. See DOI: 10.1039/c4tc00290cClick here for additional data file.

    PubMed

    Wang, Guangmei; Valldor, Martin; Mallick, Bert; Mudring, Anja-Verena

    2014-09-21

    Four open-framework transition-metal phosphates; (NH4)2Co3(HPO4)2F4 (1), (NH4)Co3(HPO4)2(H2PO4)F2 (2), KCo3(HPO4)2(H2PO4)F2 (3), and KFe3(HPO4)2(H2PO4)F2 (4); are prepared by ionothermal synthesis using pyridinium hexafluorophosphate as the ionic liquid. Single-crystal X-ray diffraction analyses reveal that the four compounds contain cobalt/iron-oxygen/fluoride layers with Kagomé topology composed of interlinked face-sharing MO3F3/MO4F2 octahedra. PO3OH pseudo-tetrahedral groups augment the [M3O6F4] (1)/[M3O8F2] layers on both sides to give M3(HPO4)2F4 (1) and M3(HPO4)2F2 (2-4) layers. These layers are stacked along the a axis in a sequence AA…, resulting in the formation of a layer structure for (NH4)2Co3(HPO4)2F4(1). In NH4Co3(HPO4)2(H2PO4)F2 and KM3(HPO4)2(H2PO4)F2, the M3(HPO4)2F2 layers are stacked along the a axis in a sequence AA i … and are connected by [PO3(OH)] tetrahedra, giving rise to a 3-D open framework structure with 10-ring channels along the [001] direction. The negative charges of the inorganic framework are balanced by K(+)/NH4(+) ions located within the channels. The magnetic transition metal cations themselves form layers with stair-case Kagomé topology. Magnetic susceptibility and magnetization measurements reveal that all four compounds exhibit a canted anti-ferromagnetic ground state (Tc = 10 or 13 K for Co and Tc = 27 K for Fe) with different canting angles. The full orbital moment is observed for both Co(2+) and Fe(2+).

  6. Role of phonons in negative thermal expansion and high pressure phase transitions in β-eucryptite: An ab-initio lattice dynamics and inelastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Singh, Baltej; Gupta, Mayanak Kumar; Mittal, Ranjan; Zbiri, Mohamed; Rols, Stephane; Patwe, Sadequa Jahedkhan; Achary, Srungarpu Nagabhusan; Schober, Helmut; Tyagi, Avesh Kumar; Chaplot, Samrath Lal

    2017-02-01

    β-Eucryptite (LiAlSiO4) shows anisotropic thermal expansion as well as one-dimensional super-ionic conductivity. We have performed the lattice dynamical calculations using ab-initio density functional theory along with inelastic neutron scattering measurements. The anisotropic stress dependence of the phonon spectrum is calculated to obtain the thermal expansion behavior along various axes. The calculations show that the Grüneisen parameters of the low-energy phonon modes around 10 meV have large negative values and govern the negative thermal expansion behavior at low temperatures along both the "a"- and "c"-axes. On the other hand, anisotropic elasticity along with anisotropic positive values of the Grüneisen parameters of the high-energy modes in the range 30-70 meV are responsible for the thermal expansion at high temperatures, which is positive in the a-b plane and negative along the c-axis. The analysis of the polarization vectors of the phonon modes sheds light on the mechanism of the anomalous thermal expansion behavior. The softening of a Γ-point mode at about 2 GPa may be related to the high-pressure phase transition.

  7. Lattice topology dictates photon statistics.

    PubMed

    Kondakci, H Esat; Abouraddy, Ayman F; Saleh, Bahaa E A

    2017-08-21

    Propagation of coherent light through a disordered network is accompanied by randomization and possible conversion into thermal light. Here, we show that network topology plays a decisive role in determining the statistics of the emerging field if the underlying lattice is endowed with chiral symmetry. In such lattices, eigenmode pairs come in skew-symmetric pairs with oppositely signed eigenvalues. By examining one-dimensional arrays of randomly coupled waveguides arranged on linear and ring topologies, we are led to a remarkable prediction: the field circularity and the photon statistics in ring lattices are dictated by its parity while the same quantities are insensitive to the parity of a linear lattice. For a ring lattice, adding or subtracting a single lattice site can switch the photon statistics from super-thermal to sub-thermal, or vice versa. This behavior is understood by examining the real and imaginary fields on a lattice exhibiting chiral symmetry, which form two strands that interleave along the lattice sites. These strands can be fully braided around an even-sited ring lattice thereby producing super-thermal photon statistics, while an odd-sited lattice is incommensurate with such an arrangement and the statistics become sub-thermal.

  8. Electron spin-lattice relaxation mechanisms of nitroxyl radicals in ionic liquids and conventional organic liquids: temperature dependence of a thermally activated process.

    PubMed

    Kundu, Krishnendu; Kattnig, Daniel R; Mladenova, Boryana Y; Grampp, Günter; Das, Ranjan

    2015-03-26

    During the past two decades, several studies have established a significant role played by a thermally activated process in the electron spin relaxation of nitroxyl free radicals in liquid solutions. Its role has been used to explain the spin relaxation behavior of these radicals in a wide range of viscosities and microwave frequencies. However, no temperature dependence of this process has been reported. In this work, our main aim was to investigate the temperature dependence of this process in neat solvents. Electron spin-lattice relaxation times of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and 4-hydroxy-TEMPO (TEMPOL), in X-band microwave frequency, were measured by the pulse saturation recovery technique in three room-temperature ionic liquids ([bmim][BF4], [emim][BF4], and [bmim][PF6]), di-isononyl phthalate, and sec-butyl benzene. The ionic liquids provided a wide range of viscosity in a modest range of temperature. An auxiliary aim was to examine whether the dynamics of a probe molecule dissolved in ionic liquids was different from that in conventional molecular liquids, as claimed in several reports on fluorescence dynamics in ionic liquids. This was the reason for the inclusion of di-isononyl phthalate, whose viscosities are similar to that of the ionic liquids in similar temperatures, and sec-butyl benzene. Rotational correlation times of the nitroxyl radicals were determined from the hyperfine dependence of the electron paramagnetic resonance (EPR) line widths. Observation of highly well-resolved proton hyperfine lines, riding over the nitrogen hyperfine lines, in the low viscosity regime in all the solvents, gave more accurate values of the rotational correlation times than the values generally measured in the absence of these hyperfine lines and reported in the literature. The measured rotational correlation times obeyed a modified Stokes-Einstein-Debye relation of temperature dependence in all solvents. By separating the contributions of g

  9. Thermal Decomposition Mechanisms of Lignin Model Compounds: From Phenol to Vanillin

    NASA Astrophysics Data System (ADS)

    Scheer, Adam Michael

    Lignin is a complex, aromatic polymer abundant in cellulosic biomass (trees, switchgrass etc.). Thermochemical breakdown of lignin for liquid fuel production results in undesirable polycyclic aromatic hydrocarbons that lead to tar and soot byproducts. The fundamental chemistry governing these processes is not well understood. We have studied the unimolecular thermal decomposition mechanisms of aromatic lignin model compounds using a miniature SiC tubular reactor. Products are detected and characterized using time-of-flight mass spectrometry with both single photon (118.2 nm; 10.487 eV) and 1 + 1 resonance-enhanced multiphoton ionization (REMPI) as well as matrix isolation infrared spectroscopy. Gas exiting the heated reactor (300 K--1600 K) is subject to a free expansion after a residence time of approximately 100 micros. The expansion into vacuum rapidly cools the gas mixture and allows the detection of radicals and other highly reactive intermediates. By understanding the unimolecular fragmentation patterns of phenol (C6H5OH), anisole (C6H 5OCH3) and benzaldehyde (C6H5CHO), the more complicated thermocracking processes of the catechols (HO-C 6H4-OH), methoxyphenols (HO-C6H4-OCH 3) and hydroxybenzaldehydes (HO-C6H4-CHO) can be interpreted. These studies have resulted in a predictive model that allows the interpretation of vanillin, a complex phenolic ether containing methoxy, hydroxy and aldehyde functional groups. This model will serve as a guide for the pyrolyses of larger systems including lignin monomers such as coniferyl alcohol. The pyrolysis mechanisms of the dimethoxybenzenes (H3C-C 6H4-OCH3) and syringol, a hydroxydimethoxybenzene have also been studied. These results will aid in the understanding of the thermal fragmentation of sinapyl alcohol, the most complex lignin monomer. In addition to the model compound work, pyrolyisis of biomass has been studied via the pulsed laser ablation of poplar wood. With the REMPI scheme, aromatic lignin decomposition

  10. Modeling of gas transport with electrochemical reaction in nickel-yttria-stabilized zirconia anode during thermal cycling by Lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Guo, Pengfei; Guan, Yong; Liu, Gang; Liang, Zhiting; Liu, Jianhong; Zhang, Xiaobo; Xiong, Ying; Tian, Yangchao

    2016-09-01

    This work reports an investigation of the impact of microstructure on the performance of solid oxide fuel cells (SOFC) composed of nickel yttria-stabilized zirconia (Ni YSZ). X-ray nano computed tomography (nano-CT) was used to obtain three-dimensional (3D) models of Ni-YSZ composite anode samples subjected to different thermal cycles. Key parameters, such as triple phase boundary (TPB) density, were calculated using 3D reconstructions. The electrochemical reaction occurring at active-TPB was modeled by the Lattice Boltzmann Method for simulation of multi-component mass transfer in porous anodes. The effect of different electrode geometries on the mass transfer and the electrochemical reaction in anodes was studied by TPB distributions measured by nano CT for samples subjected to different thermal cycles. The concentration polarization and the activation polarization were estimated respectively. The results demonstrate that a combined approach involving nano-CT experiments in conjunction with simulations of gas transport and electrochemical reactions using the Lattice Boltzmann method can be used to better understand the relationship between electrode microstructure and performance of nickel yttria-stabilized zirconia anodes.

  11. Mean-Field Study of Charge, Spin, and Orbital Orderings in Triangular-Lattice Compounds ANiO2 (A = Na, Li, Ag)

    NASA Astrophysics Data System (ADS)

    Uchigaito, Hiroshi; Udagawa, Masafumi; Motome, Yukitoshi

    2011-04-01

    We present our theoretical results on the ground states in the layered triangular-lattice compounds ANiO2 (A = Na, Li, Ag). To describe the interplay between charge, spin, orbital, and lattice degrees of freedom in these materials, we study a doubly degenerate Hubbard model with electron--phonon couplings by the Hartree--Fock approximation combined with the adiabatic approximation. In a weakly correlated region, we find a metallic state accompanied by \\sqrt{3}×\\sqrt{3} charge ordering. On the other hand, we obtain an insulating phase with spin-ferro and orbital-ferro ordering in a wide range from intermediate to strong correlation. These phases share many characteristics with the low-temperature states of AgNiO2 and NaNiO2, respectively. The charge-ordered metallic phase is stabilized by a compromise between Coulomb repulsions and effective attractive interactions originating from the breathing-type electron--phonon coupling as well as the Hund's-rule coupling. The spin--orbital-ordered insulating phase is stabilized by the cooperative effect of electron correlations and the Jahn--Teller coupling, while the Hund'-rule coupling also plays a role in the competition with other orbital-ordered phases. The results suggest a unified way of understanding a variety of low-temperature phases in ANiO2. We also discuss a keen competition among different spin--orbital-ordered phases in relation to the puzzling behavior observed in LiNiO2.

  12. Comparative Performance of Three Magnesium Compounds on Thermal Degradation Behavior of Red Gum Wood

    PubMed Central

    Wu, Yiqiang; Yao, Chunhua; Hu, Yunchu; Zhu, Xiaodan; Qing, Yan; Wu, Qinglin

    2014-01-01

    The effect of basic magnesium carbonate (BMC), magnesium hydroxide (MH), and magnesium chloride hydrate (MCH) on thermal degradation of red gum wood was studied using cone calorimetry, Thermogravimetric-differential scanning calorimetry (TG-DSC) analysis, and X-ray diffraction (XRD) characterization. The results showed common fire retardation actions of the three compounds by releasing incombustible gas and/or water vapor to dilute combustible gas in the flaming zone, and by converting to MgO, which had a satisfactory protective wall effect on the wood. Individually, BMC absorbed heat from the wood at the pre-decomposition stage and, thus, slowed down wood pyrolysis process. It slightly increased the char yield by charring in both the charring stage and the char calcination stage. MH lost water at about 270°C, close to the temperature at which wood thermally degraded. MH rendered wood char quickly, and the compact char layer impeded further carbonization and burning of inner wood. MCH promoted charring with Mg2+ as a Lewis acid, and increased wood char yield. MCH also released Cl· free radical and HCl at 167°C, which easily coordinated with combustion reaction radical, and slowed down, even inhibited, the combustion chain reaction. PMID:28788480

  13. Synthesis and Thermal Decomposition Mechanism of the Energetic Compound 3,5-Dinitro-4-nitroxypyrazole

    NASA Astrophysics Data System (ADS)

    Feng, Xiao-Qin; Cao, Duan-Lin; Cui, Jian-Lan

    2016-07-01

    A novel energetic material, 3,5-dinitro-4-nitroxypyrazole (DNNP), was synthesized via nitration and nucleophilic substitution reaction using 4-chloropyrazole as raw material. The structure of DNNP was characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), and elemental analysis. Its detonation properties were calculated and compared with those of other commonly used energetic compounds. The thermal decomposition mechanism of DNNP was studied by means of thermogravimetry and differential scanning calorimetry coupled with a mass spectrometry (DSC-MS). The results show that the detonation properties of DNNP were better than those of TNT and comparable to those of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). In addition, the thermal decomposition mechanism of DNNP was supposed. Initially, the O-NO2 bond was broken, thereby producing a nitropyrazole oxygen radical. Subsequently, the nitropyrazole oxygen radical was decomposed by free radical cleavage of nitro or isomerized to nitritepyrazole and subsequently decomposed by free radical cleavage of the nitroso group. Finally, pyrazole ring fission occurred and produced N2, NO, N2O, and CO2.

  14. Evaluation of bioactive compounds of black mulberry juice after thermal, microwave, ultrasonic processing, and storage at different temperatures.

    PubMed

    Jiang, Bo; Mantri, Nitin; Hu, Ya; Lu, Jiayin; Jiang, Wu; Lu, Hongfei

    2015-07-01

    The effect of different sterilization methods (thermal, microwave, and ultrasonic processing) on the main bioactive compounds and antioxidant activity of black mulberry juice during selected storage time (8 days) and temperatures (5, 15, and 25 ℃) was investigated. The antioxidant activity of thermal-treated juice depleted with storage time, whilst both ultrasound- and microwave-treated juices showed transient increase in antioxidant activity during the first 2 days that later decreased with storage time. Lower temperature storage preserved more bioactive compounds and antioxidant activity, especially in ultrasound sterilized samples. The activation energy values were 15.99, 13.07, and 12.81 kJ/mol for ultrasonic, microwave, and thermal pasteurization processes, respectively. In general, ultrasound-sterilized samples showed higher total phenolics, anthocyanin, and antioxidant activity compared to the microwave- and thermal-processed juice during the storage time especially at lower temperatures. © The Author(s) 2014.

  15. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.

    PubMed

    Fayet, Guillaume; Rotureau, Patricia; Joubert, Laurent; Adamo, Carlo

    2009-11-15

    This work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods. The data set consists of 22 nitroaromatic compounds of known decomposition enthalpy (taken as a macroscopic property related to explosibility) obtained from differential scanning calorimetry. Geometric, electronic and energetic descriptors have been selected and computed using density functional theory (DFT) calculation to describe the 22 molecules. First approach consisted in looking at their linear correlations with the experimental decomposition enthalpy. Molecular weight, electrophilicity index, electron affinity and oxygen balance appeared as the most correlated descriptors (respectively R(2)=0.76, 0.75, 0.71 and 0.64). Then multilinear regression was computed with these descriptors. The obtained model is a six-parameter equation containing descriptors all issued from quantum chemical calculations. The prediction is satisfactory with a correlation coefficient R(2) of 0.91 and a predictivity coefficient R(cv)(2) of 0.84 using a cross validation method.

  16. Modeling Coupled Particle/Fluid/Thermal/Charge/Ion Transport with a Hybrid Lattice Boltzmann and Immersed Boundary Method

    NASA Astrophysics Data System (ADS)

    Wang, Miao; Sun, Ying

    2011-11-01

    A hybrid model based on lattice Boltzmann method and immersed boundary method is developed to simulate complex transport processes in semi-solid flow batteries, where electrode slurries are composite of both electrolyte and electrode particles flowing through an electrochemical reaction zone. In such a case, the coupled charge and ion transport need to be solved in a moving frame of reference, accounting for the motion of electrode particles. The model is first validated by studying the sedimentation of non-isothermal particles in a fluid domain, where the hydrodynamic forces are determined by the lattice Boltzmann equation and the immersed boundary method is used to solve for heat transfer. The hybrid model is then applied to solving for the species and ion transport in both the electrolyte and electrode particles inside semi-solid electrode slurries. The charge/ion transport properties as a function of particle volume fraction and particle size of the electrode material are presented.

  17. Multiscale Modeling of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2: Application to Lattice Thermal Conductivity

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W.

    2012-01-01

    We are developing a multiscale framework in computational modeling for the ultra high temperature ceramics (UHTC) ZrB2 and HfB2. These materials are characterized by high melting point, good strength, and reasonable oxidation resistance. They are candidate materials for a number of applications in extreme environments including sharp leading edges of hypersonic aircraft. In particular, we used a combination of ab initio methods, atomistic simulations and continuum computations to obtain insights into fundamental properties of these materials. Ab initio methods were used to compute basic structural, mechanical and thermal properties. From these results, a database was constructed to fit a Tersoff style interatomic potential suitable for atomistic simulations. These potentials were used to evaluate the lattice thermal conductivity of single crystals and the thermal resistance of simple grain boundaries. Finite element method (FEM) computations using atomistic results as inputs were performed with meshes constructed on SEM images thereby modeling the realistic microstructure. These continuum computations showed the reduction in thermal conductivity due to the grain boundary network.

  18. Using a melanin granule lattice model to study the thermal effects of pulsed and scanning light irradiations through a measurement aperture.

    PubMed

    Kim, Do-Hyun

    2011-12-01

    Optical radiation hazards of scanning light sources are often evaluated using pulsed light source criteria, with the relevant pulse parameter equivalent to the scanning light source determined by the energy delivered through a measurement aperture. However, physical equivalence has not been completely understood: a pulsed light source is temporally dynamic but spatially stationary, while a scanning light source is temporally stationary but spatially dynamic. This study introduces a numerical analysis based upon the melanin granule lattice model to investigate the equivalence of scanning and pulsed light sources through a measurement aperture and their respective thermal effects in the pigmented retinal layer. The numerical analysis calculates the thermal contribution of individual melanin granules with varying temporal sequence, and finds that temperature changes and thermal damage thresholds for the two different types of light sources were not equal. However, dwell times of 40 to 200 μsec did not produce significant differences between pulsed and scanning light sources in temperature change and thermal damage thresholds to the sample tissue.

  19. Using a melanin granule lattice model to study the thermal effects of pulsed and scanning light irradiations through a measurement aperture

    NASA Astrophysics Data System (ADS)

    Kim, Do-Hyun

    2011-12-01

    Optical radiation hazards of scanning light sources are often evaluated using pulsed light source criteria, with the relevant pulse parameter equivalent to the scanning light source determined by the energy delivered through a measurement aperture. However, physical equivalence has not been completely understood: a pulsed light source is temporally dynamic but spatially stationary, while a scanning light source is temporally stationary but spatially dynamic. This study introduces a numerical analysis based upon the melanin granule lattice model to investigate the equivalence of scanning and pulsed light sources through a measurement aperture and their respective thermal effects in the pigmented retinal layer. The numerical analysis calculates the thermal contribution of individual melanin granules with varying temporal sequence, and finds that temperature changes and thermal damage thresholds for the two different types of light sources were not equal. However, dwell times of 40 to 200 μsec did not produce significant differences between pulsed and scanning light sources in temperature change and thermal damage thresholds to the sample tissue.

  20. Thermally stimulated luminescence studies of undoped, Cu- and Mn-doped CaSO4 compounds

    NASA Astrophysics Data System (ADS)

    Manam, J.; Das, S.

    Thermally stimulated luminescence (TSL) of undoped and doped CaSO4 with activators such as Cu and Mn has been investigated. The polycrystalline samples of undoped and doped CaSO4 are prepared by the melting method. The formation of CaSO4 compound is confirmed by X-ray diffraction and Fourier transform infrared studies. Scanning electron microscopic studies of CaSO4 are also carried out. The TSL glow curves of undoped CaSO4, Cu- and Mn-doped CaSO4 are studied. Comparison of the thermoluminescence (TL) intensity of the most intensive glow peak of Cu-doped CaSO4 compound with that of undoped CaSO4 shows that addition of Cu impurity in CaSO4 compound enhances the TL intensity by about four times. However, the addition of Mn impurity to undoped CaSO4 increases the TL intensity by about three times when compared with that of undoped CaSO4. The TL-dose dependence of all three samples was studied and was observed to be almost linear in the studied range of irradiation time. Among the samples studied, namely undoped CaSO4 and Cu- and Mn-doped CaSO4, Cu-doped CaSO4 is found to be the most sensitive. The trap parameters, namely order of kinetics (b), activation energy (E) and frequency factor (s) associated with the most intensive glow peaks of CaSO4:Mn, CaSO4:Cu and CaSO4 phosphors were determined using the glow curve shape (Chen's) method.

  1. Impact of organic-mineral matter interactions on thermal reaction pathways for coal model compounds

    SciTech Connect

    Buchanan, A.C. III; Britt, P.F.; Struss, J.A.

    1995-07-01

    Coal is a complex, heterogeneous solid that includes interdispersed mineral matter. However, knowledge of organic-mineral matter interactions is embryonic, and the impact of these interactions on coal pyrolysis and liquefaction is incomplete. Clay minerals, for example, are known to be effective catalysts for organic reactions. Furthermore, clays such as montmorillonite have been proposed to be key catalysts in the thermal alteration of lignin into vitrinite during the coalification process. Recent studies by Hatcher and coworkers on the evolution of coalified woods using microscopy and NMR have led them to propose selective, acid-catalyzed, solid state reaction chemistry to account for retained structural integrity in the wood. However, the chemical feasibility of such reactions in relevant solids is difficult to demonstrate. The authors have begun a model compound study to gain a better molecular level understanding of the effects in the solid state of organic-mineral matter interactions relevant to both coal formation and processing. To satisfy the need for model compounds that remain nonvolatile solids at temperatures ranging to 450 C, model compounds are employed that are chemically bound to the surface of a fumed silica (Si-O-C{sub aryl}linkage). The organic structures currently under investigation are phenethyl phenyl ether (C{sub 6}H{sub 5}CH{sub 2}CH{sub 2}OC{sub 6}H{sub 5}) derivatives, which serve as models for {beta}-alkyl aryl ether units that are present in lignin and lignitic coals. The solid-state chemistry of these materials at 200--450 C in the presence of interdispersed acid catalysts such as small particle size silica-aluminas and montmorillonite clay will be reported. Initial focus will be on defining the potential impact of these interactions on coal pyrolysis and liquefaction.

  2. Structural and Thermal Diffusivity Studies of Polycrystalline (CuSe)1-XSeX Metal Chalcogenide Compound

    SciTech Connect

    Josephine, L. Y. C.; Talib, Z. A.; Yunus, W. M. M.; Moksin, M. M.; Lim, K. P.; Yusoff, W. D. W.; Zainal, Z.

    2007-05-09

    This paper reports the preparation and the characterization of the (CuSe)1-xSex metal chalcogenide semiconductor compounds with different stoichiometric compositions of Se (x = 0, 0.2, 0.4, 0.5, 0.6, 0.8, 1.0) in bulk form. The (CuSe)1-xSex compounds were prepared using the solid state reaction by varying the ratio of CuSe:Se in the reaction mixture. X-ray powder diffraction analysis is used to identify and measure the mass absorption coefficient of the (CuSe)1-xSex compounds to support the thermal diffusivity behaviour. The thermal diffusivity of the polycrystalline (CuSe)1-xSex compounds were measured and analyzed for the first time, using the photoflash technique. The thermal diffusivity values were determined to be in the range of 2.524 x 10-3 cm2/s to 1.125 x 10-2 cm2/s. It was found that the thermal diffusivity value tends to decrease as the parameter x increases. The relationship between the thermal diffusivity, mass absorption coefficient and density of the (CuSe)1-xSex are discussed in detail.

  3. Effects of thermal maturation and thermochemical sulfate reduction on compound-specific sulfur isotopic compositions of organosulfur compounds in Phosphoria oils from the Bighorn Basin, USA

    USGS Publications Warehouse

    Ellis, Geoffrey S.; Said-Ahamed, Ward; Lillis, Paul G.; Shawar, Lubna; Amrani, Alon

    2017-01-01

    Compound-specific sulfur isotope analysis was applied to a suite of 18 crude oils generated from the Permian Phosphoria Formation in the Bighorn Basin, western USA. These oils were generated at various levels of thermal maturity and some experienced thermochemical sulfate reduction (TSR). This is the first study to examine the effects of thermal maturation on stable sulfur isotopic compositions of individual organosulfur compounds (OSCs) in crude oil. A general trend of 34S enrichment in all of the studied compounds with increasing thermal maturity was observed, with the δ34S values of alkyl-benzothiophenes (BTs) tending to be enriched in 34S relative to those of the alkyl-dibenzothiophenes (DBTs) in lower-maturity oils. As thermal maturity increases, δ34S values of both BTs and DBTs become progressively heavier, but the difference in the average δ34S value of the BTs and DBTs (Δ34S BT-DBT) decreases. Differences in the isotopic response to thermal stress exhibited by these two compound classes are considered to be the result of relative differences in their thermal stabilities. TSR-altered Bighorn Basin oils have OSCs that are generally enriched in 34S relative to non-TSR-altered oils, with the BTs being enriched in 34S relative to the DBTs, similar to the findings of previous studies. However, several oils that were previously interpreted to have been exposed to minor TSR have Δ34S BT-DBT values that do not support this interpretation. The δ34S values of the BTs and DBTs in some of these oils suggest that they did not experience TSR, but were derived from a more thermally mature source. The heaviest δ34S values observed in the OSCs are enriched in 34S by up to 10‰ relative to that of Permian anhydrite in the Bighorn Basin, suggesting that there may be an alternate or additional source of sulfate in some parts of the basin. These results indicate that the sulfur isotopic composition of OSCs in oil provides a sensitive indicator for the extent of TSR

  4. Synthesis, Structure, and Magnetic Properties of A2Cu5(TeO3)(SO4)3(OH)4 (A = Na, K): The First Compounds with a 1D Kagomé Strip Lattice.

    PubMed

    Tang, Yingying; Guo, Wenbin; Xiang, Hongping; Zhang, Suyun; Yang, Ming; Cui, Meiyan; Wang, Nannan; He, Zhangzhen

    2016-01-19

    Two new tellurite-sulfates A2Cu5(TeO3)(SO4)3(OH)4 (A = Na, K) have been synthesized by a conventional hydrothermal method. Both compounds feature 1D kagomé strip structure built by distorted CuO6 octahedra, which can be regarded as the dimensional reduction of kagomé lattice. Magnetic measurements confirmed that the titled compounds possess antiferromagnetic ordering at low temperature, while a field-induced magnetic transition can be observed at critical field. To the best of our knowledge, this is the first time to obtain distorted kagomé strip compounds.

  5. Positive dependence of thermal conductivity on temperature in GeTe/Bi2Te3 superlattices: the contribution of electronic and particle wave lattice thermal conductivity

    NASA Astrophysics Data System (ADS)

    Tong, H.; Lan, F.; Liu, Y. J.; Zhou, L. J.; Wang, X. J.; He, Q.; Wang, K. Z.; Miao, X. S.

    2017-09-01

    Temperature-dependent thermal conductivity of phase-change material, GeTe/Bi2Te3 superlattices, has been investigated in the temperature range of 40-300 K. We have found that thermal conductivity increases with increasing temperature, which is contrary to the common results indicated by other works. In this paper, two possible mechanisms are suggested for this result. One is that the thermal conductivity is affected by the thermal boundary resistance at the interfaces between layers, and the other considers the factor of electronic thermal conductivity in the partially coherent regime which is based on the very wave-particle duality of phonons. Finally, the periodic thickness dependence of the thermal conductivity in GeTe/Bi2Te3 superlattices have been measured at room temperature, and the results indicate the main contribution of electron in the total thermal conductivity and the partially coherent regime of phonon. Thus we believe that the second explanation is more reasonable. The work here deepens the understanding of basic mechanisms of thermal transport in phase-change superlattices, and is instructive in modeling and simulation of phase change memories.

  6. A Practical Approach to Evaluate Lattice Thermal Conductivity in Two-Phase Thermoelectric Alloys for Energy Applications

    PubMed Central

    Amouyal, Yaron

    2017-01-01

    Modelling of the effects of materials’ microstructure on thermal transport is an essential tool for materials design, and is particularly relevant for thermoelectric (TE) materials converting heat into electrical energy. Precipitates dispersed in a TE matrix act as phonon-scattering centers, thereby reducing thermal conductivity. We introduce a practical approach to tailor a definite precipitate size distribution for a given TE matrix, and implement it for PbTe. We evaluate vibrational properties from first principles, and develop an expression for phonon relaxation time that considers both matrix vibrational properties and precipitate size distribution. This provides us with guidelines for optimizing thermal conductivity. PMID:28772746

  7. YCa3(CrO)3(BO3)4: A Cr(3+) Kagomé Lattice Compound Showing No Magnetic Order down to 2 K.

    PubMed

    Wang, Chun-Hai; Avdeev, Maxim; Kennedy, Brendan J; Küpers, Michael; Ling, Chris D

    2016-08-01

    We report a new gaudefroyite-type compound YCa3(CrO)3(BO3)4, in which Cr(3+) ions (3d(3), S = 3/2) form an undistorted kagomé lattice. Using a flux agent, the synthesis was significantly accelerated with the typical calcining time reduced from more than 2 weeks to 2 d. The structure of YCa3(CrO)3(BO3)4 was determined by combined Rietveld refinements against X-ray and neutron diffraction data. Symmetry distortion refinement starting from a disordered YCa3(MnO)3(BO3)4 model was applied to avoid overparameterization. There are two ordering models, namely, K2-1 and K2-2, with the space groups P63 (No. 173) and P3̅ (No. 147), respectively, that differ in the [BO3] ordering between different channels (in-phase or out-of-phase). Both models give similarly good fits to the diffraction data. YCa3(CrO)3(BO3)4 is an insulator with the major band gap at Eg = 1.65 eV and a second transition at 1.78 eV. Magnetically, YCa3(CrO)3(BO3)4 is dominated by anti-ferromagnetic exchange along edge-sharing CrO6 octahedral chains perpendicular to the kagomé planes, with Θ ≈ -120 K and μeff ≈ 3.92 μB. The compound shows no spin ordering or freezing down to at least 2 K.

  8. Influence of negative lattice expansion and metamagnetic transition on magnetic entropy change in the compound LaFe{sub 11.4}Si{sub 1.6}

    SciTech Connect

    Hu, Feng-xia; Shen, Bao-gen; Sun, Ji-rong; Cheng, Zhao-hua; Rao, Guang-hui; Zhang, Xi-xiang

    2001-06-04

    Magnetization of the compound LaFe{sub 11.4}Si{sub 1.6} with the cubic NaZn{sub 13}-type structure was measured as functions of temperature and magnetic field around its Curie temperature T{sub C} of {similar_to}208 K. It is found that the magnetic phase transition at T{sub C} is completely reversible. Magnetic entropy change {Delta}S, allowing one to estimate the magnetocaloric effect, was determined based on the thermodynamic Maxwell relation. The achieved magnitude of {vert_bar}{Delta}S{vert_bar} reaches 19.4 J/kgK under a field of 5 T, which exceeds that of most other materials involving a reversible magnetic transition in the corresponding temperature range. The large entropy change is ascribed to the sharp change of magnetization, which is caused by a large negative lattice expansion at the T{sub C}. An asymmetrical broadening of {vert_bar}{Delta}S{vert_bar} peak with increasing field was observed, which is resulted from the field-induced itinerant-electron metamagnetic transition from the paramagnetic to ferromagnetic state above the T{sub C}. {copyright} 2001 American Institute of Physics.

  9. Anisotropic lattice thermal expansion of PbFeBO{sub 4}: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    SciTech Connect

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-15

    Highlights: • Mullite-type PbFeBO{sub 4} shows uni-axial negative coefficient of thermal expansion. • Anisotropic thermal expansion of the metric parameters was modeled using modified Grüneisen approximation. • The model includes harmonic, quasi-harmonic and intrinsic anharmonic contributions to the internal energy. • DFT calculation, temperature- and pressure-dependent Raman spectra help understand the phonon decay and associated anharmonicity. - Abstract: The lattice thermal expansion of mullite-type PbFeBO{sub 4} is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO{sub 4}, FeO{sub 6} and BO{sub 3} polyhedra as a function of temperature.

  10. Non-thermal plasma techniques for abatement of volatile organic compounds and nitrogen oxides

    SciTech Connect

    Penetrante, B.M.; Hsiao, M.C.; Bardsley, J.N.; Merritt, B.T.; Vogtlin, G.E.; Wallman, P.H.; Kuthi, A.; Burkhart, C.P.; Bayless, J.R.

    1995-12-04

    Non-thermal plasma processing is an emerging technology for the abatement of volatile organic compounds (VOCs) and nitrogen oxides (NO{sub x}) in atmospheric-pressure air streams. Either electrical discharge or electron beam methods can produce these plasmas. Each of these methods can be implemented in many ways. There are many types of electrical discharge reactors, the variants depending on the electrode configuration and electrical power supply (pulsed, AC or DC). Two of the more extensively investigated types of discharge reactors are based on the pulsed corona and dielectric-barrier discharge. Recently, compact low-energy (<200 keV) electron accelerators have been developed to meet the requirements of industrial applications such as crosslinking of polymer materials, curing of solvent-free coatings, and drying of printing inks. Special materials have also been developed to make the window thin and rugged. Some of these compact electron beam sources are already commercially available and could be utilized for many pollution control applications. In this paper we will present a comparative assessment of various nonthermal plasma reactors. The thrust of our work has been two-fold: (1) to understand the scalability of various non-thermal plasma reactors by focusing on the energy efficiency of the electron and chemical kinetics, and (2) to identify the byproducts to ensure that the effluent gases from the processor are either benign or much easier and less expensive to dispose of compared to the original pollutants. We will present experimental results using a compact electron beam reactor and various types of electrical discharge reactors. We have used these reactors to study the removal of NO{sub x} and a wide variety of VOCS. We have studied the effects of background gas composition and gas temperature on the decomposition chemistry.

  11. Lattice Thermal Conductivity of the Binary and Ternary Group-IV Alloys Si-Sn, Ge-Sn, and Si-Ge-Sn

    NASA Astrophysics Data System (ADS)

    Khatami, S. N.; Aksamija, Z.

    2016-07-01

    Efficient thermoelectric (TE) energy conversion requires materials with low thermal conductivity and good electronic properties. Si-Ge alloys, and their nanostructures such as thin films and nanowires, have been extensively studied for TE applications; other group-IV alloys, including those containing Sn, have not been given as much attention as TEs, despite their increasing applications in other areas including optoelectronics. We study the lattice thermal conductivity of binary (Si-Sn and Ge-Sn) and ternary (Si-Ge-Sn) alloys and their thin films in the Boltzmann transport formalisms, including a full phonon dispersion and momentum-dependent boundary-roughness scattering. We show that Si-Sn alloys have the lowest conductivity (3 W /mK ) of all the bulk alloys, more than 2 times lower than Si-Ge, attributed to the larger difference in mass between the two constituents. In addition, we demonstrate that thin films offer an additional reduction in thermal conductivity, reaching around 1 W /mK in 20-nm-thick Si-Sn, Ge-Sn, and ternary Si-Ge-Sn films, which is near the conductivity of amorphous SiO2 . We conclude that group-IV alloys containing Sn have the potential for high-efficiency TE energy conversion.

  12. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    DOE PAGES

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; ...

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies ofmore » the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.« less

  13. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    SciTech Connect

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.

  14. Effects of high hydrostatic pressure and thermal processing on bioactive compounds, antioxidant activity, and volatile profile of mulberry juice.

    PubMed

    Wang, Fan; Du, Bao-Lei; Cui, Zheng-Wei; Xu, Li-Ping; Li, Chun-Yang

    2017-03-01

    The aim of this study was to investigate the effects of high hydrostatic pressure and thermal processing on microbiological quality, bioactive compounds, antioxidant activity, and volatile profile of mulberry juice. High hydrostatic pressure processing at 500 MPa for 10 min reduced the total viable count from 4.38 log cfu/ml to nondetectable level and completely inactivated yeasts and molds in raw mulberry juice, ensuring the microbiological safety as thermal processing at 85 ℃ for 15 min. High hydrostatic pressure processing maintained significantly (p < 0.05) higher contents of total phenolic, total flavonoid and resveratrol, and antioxidant activity of mulberry juice than thermal processing. The main volatile compounds of mulberry juice were aldehydes, alcohols, and ketones. High hydrostatic pressure processing enhanced the volatile compound concentrations of mulberry juice while thermal processing reduced them in comparison with the control. These results suggested that high hydrostatic pressure processing could be an alternative to conventional thermal processing for production of high-quality mulberry juice.

  15. Velocity slip and temperature jump simulations by the three-dimensional thermal finite-difference lattice Boltzmann method.

    PubMed

    Watari, Minoru

    2009-06-01

    Two problems exist in the current studies on the application of the lattice Boltzmann method (LBM) to rarefied gas dynamics. First, most studies so far are applications of two-dimensional models. The numbers of velocity particles are small. Consequently, the boundary-condition methods of these studies are not directly applicable to a multispeed finite-difference lattice Boltzmann method (FDLBM) that has many velocity particles. Second, the LBM and FDLBM share their origins with the Boltzmann equation. Therefore, the results of LBM and FDLBM studies should be verified by the results of the continuous Boltzmann equation. In my review to date on the LBM studies, it appears that such verifications were seldom done. In this study, velocity slip and temperature jump simulations in the slip-flow regime were conducted using a three-dimensional FDLBM model. The results were compared with preceding theoretical studies based on the continuous Boltzmann equation. The results agreed with the theory with errors of a few percent. To further improve the accuracy of the FDLBM, it seems necessary to increase the number of velocity particles.

  16. Manipulation of the crystal structure defects: An alternative route to the reduction in lattice thermal conductivity and improvement in thermoelectric performance of CuGaTe2

    NASA Astrophysics Data System (ADS)

    Wu, Wenchang; Li, Yapeng; Du, Zhengliang; Meng, Qingsen; Sun, Zheng; Ren, Wei; Cui, Jiaolin

    2013-07-01

    Here, we present the manipulation of the crystal structure defects: an alternative route to reduce the lattice thermal conductivity (κL) on an atomic scale and improve the thermoelectric performance of CuGaTe2. This semiconductor with defects, represented by anion position displacement (u) and tetragonal deformation (η), generally gives low κL values when u and η distinctly deviate from 0.25 and 1 in the ideal zinc-blende structure, respectively. However, this semiconductor will show high Seebeck coefficients and low electrical conductivities when u and η are close to 0.25 and 1, respectively, due to the electrical inactivity caused by an attractive interaction between donor-acceptor defect pairs (GaCu2+ + 2VCu-).

  17. Giant thermal vibrations in the framework compounds Ba1 -xSrxAl2O4

    NASA Astrophysics Data System (ADS)

    Kawaguchi, S.; Ishii, Y.; Tanaka, E.; Tsukasaki, H.; Kubota, Y.; Mori, S.

    2016-08-01

    Synchrotron x-ray diffraction experiments were performed on the network compounds Ba1 -xSrxAl2O4 at temperatures between 15 and 800 K. The ferroelectric phase of the parent BaAl2O4 is largely suppressed by substituting a small amount of Sr for Ba and disappears for x ≥0.1 . Structural refinements reveal that the isotropic atomic displacement parameter Biso in the bridging oxygen atom is largely independent of temperature and retains an anomalously large value in the adjacent paraelectric phase even at the lowest temperature. The Biso systematically increases as x increases, exhibiting an especially large value for x =0.5 . According to previous electron diffraction experiments for Ba1 -xSrxAl2O4 with x ≥0.1 , strong thermal diffuse scattering occurs at two reciprocal points relating to two distinct soft modes at the M and K points over a wide range of temperatures below 800 K [Y. Ishii et al., Sci. Rep. 6, 19154 (2016), 10.1038/srep19154]. Although the latter mode disappears at approximately 200 K, the former does not condense, at least down to 100 K. The anomalously large Biso observed in this study is ascribed to these soft modes existing in a wide temperature range.

  18. Kinetics of intermetallic compound formation in thermally evaporated Ag-In bilayers

    NASA Astrophysics Data System (ADS)

    Rossi, P. J.; Zotov, N.; Mittemeijer, E. J.

    2016-10-01

    The kinetics of intermetallic compound (IMC) formation in thermally evaporated Ag-In bilayers, with In on top of Ag, was investigated using X-ray diffractometry, applied to the surfaces of the bilayer specimens, as well as scanning electron microscopy, applied to cross-sections of the bilayer specimens, prepared by a focused ion beam instrument. IMC formation was followed at room temperature as well as at elevated temperatures of 50 ° C , 60 ° C , and 70 ° C . Two distinct growth regimes were observed coinciding with the availability of pure In. The AgIn2 IMC nucleated initially, followed by nucleation of the Ag2In IMC. The growth of AgIn2 was found to be controlled by both diffusional processes as well as interfacial reactions. The growth of the Ag2In IMC is dominantly diffusion-controlled. An interdiffusion coefficient of D = 1.1 ± 3.9 . 10 - 4 cm 2 s - 1 exp ( - 60.5 ± 9.2 kJ mol - 1 R - 1 T - 1 ) was obtained for the Ag2In IMC. The observations were discussed in terms of the interplay of thermodynamic and kinetic constraints.

  19. High-order thermal lattice Boltzmann models derived by means of Gauss quadrature in the spherical coordinate system.

    PubMed

    Ambruş, Victor Eugen; Sofonea, Victor

    2012-07-01

    We use the spherical coordinate system in the momentum space and an appropriate discretization procedure to derive a hierarchy of lattice Boltzmann (LB) models with variable temperature. The separation of the integrals in the momentum space into angular and radial parts allows us to compute the moments of the equilibrium distribution function by means of Gauss-Legendre and Gauss-Laguerre quadratures, as well as to find the elements of the discrete momentum set for each LB model in the hierarchy. The capability of the high-order models in this hierarchy to capture specific effects in microfluidics is investigated through a computer simulation of Couette flow by using the Shakhov collision term to get the right value of the Prandtl number.

  20. Phonons Near Lattice Instabilities in Thermoelectric SnSe, SnTe, and PbTe

    NASA Astrophysics Data System (ADS)

    Delaire, Olivier; Li, Chen; Hong, Jiawang; Ma, Jie; May, Andrew; Bansal, Dipanshu; Ehlers, Georg; Chi, Songxue; Hong, Tao

    A number of high-performance thermoelectric materials are found in the vicinity of lattice instabilities, including PbTe, SnTe, SnSe, tetrahedrites, Cu2Se, among others. The large phonon anharmonicity found in such compounds suppresses the lattice thermal conductivity, a key aspect of their thermoelectric efficiency. In this presentation, we will discuss results from our recent investigations of phonons in these materials using inelastic neutron scattering and first-principles simulations, focusing on anharmonic effects near lattice instabilities. Commonalities will be highlighted, including connections between strong anharmonicity and the electronic structure and bonding.

  1. Effect of Thermal Cycle on the Formation of Intermetallic Compounds in Laser Welding of Aluminum-Steel Overlap Joints

    NASA Astrophysics Data System (ADS)

    Fan, J.; Thomy, C.; Vollertsen, F.

    The intermetallic compound (IMC) (or intermetallic phase layer) has a significant influence on the mechanical properties ofjoints between dissimilar metals obtained by thermal processes such as laser welding. Its formation is basically affected by thermal cycles in the joining or contact zone, where the IMC is formed. Within this study, the influence of the thermal cycle on the formation of the IMC during laser welding of an aluminum-steel (Al99.5-DC01) overlap joint was investigated. The temperature was measured directly by a thermocouple, and the weld seam was analyzed by scanning electron microscope (SEM). The influence of peak temperature, cooling time and the integral of the thermal cycle on the thickness of the IMC was identified and discussed. It was identified that cooling time has the biggest influence on the thickness of the IMC.

  2. Design route and optical analysis of curved compound-eyes towards thermal reflow and hot embossing fabrication processes

    NASA Astrophysics Data System (ADS)

    Di, Si; Jin, Jian

    2016-10-01

    Compound-eyes have several characters such as big vision field angle, small volume and multi-channels imaging. Therefore, it is applicable in the field of machine vision. Based on the thermal reflow and hot embossing technology, this paper put forward a new route to design the compound-eyes imaging system and analysis the optical aberration by use of ray tracing. Furthermore, in order to getting the optimal imaging ability, non-homogeneous micro-lens array is adopted as the compound-eyes structure. The ray-tracing results show that the design scheme can reach the expected requirements. Therefore, this paper can guide the design of compound-eyes imaging system.

  3. Parametric lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Shim, Jae Wan

    2017-06-01

    The discretized equilibrium distributions of the lattice Boltzmann method are presented by using the coefficients of the Lagrange interpolating polynomials that pass through the points related to discrete velocities and using moments of the Maxwell-Boltzmann distribution. The ranges of flow velocity and temperature providing positive valued distributions vary with regulating discrete velocities as parameters. New isothermal and thermal compressible models are proposed for flows of the level of the isothermal and thermal compressible Navier-Stokes equations. Thermal compressible shock tube flows are simulated by only five on-lattice discrete velocities. Two-dimensional isothermal and thermal vortices provoked by the Kelvin-Helmholtz instability are simulated by the parametric models.

  4. Identification of the bioactive compounds and antioxidant, antimutagenic and antimicrobial activities of thermally processed agro-industrial waste.

    PubMed

    Vodnar, Dan Cristian; Călinoiu, Lavinia Florina; Dulf, Francisc Vasile; Ştefănescu, Bianca Eugenia; Crişan, Gianina; Socaciu, Carmen

    2017-09-15

    The purpose of the research was to identify the bioactive compounds and to evaluate the antioxidant, antimutagenic and antimicrobial activities of the major Romanian agro-industrial wastes (apple peels, carrot pulp, white- and red-grape peels and red-beet peels and pulp) for the purpose of increasing the wastes' value. Each type of waste material was analyzed without (fresh) and with thermal processing (10min, 80°C). Based on the obtained results, the thermal process enhanced the total phenolic content. The highest antioxidant activity was exhibited by thermally processed red-grape waste followed by thermally processed red-beet waste. Linoleic acid was the major fatty acid in all analyzed samples, but its content decreased significantly during thermal processing. The carrot extracts have no antimicrobial effects, while the thermally processed red-grape waste has the highest antimicrobial effect against the studied strains. The thermally processed red-grape sample has the highest antimutagenic activity toward S. typhimurium TA98 and TA100. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. The role of spontaneous polarization in the negative thermal expansion of tetragonal PbTiO3-based compounds.

    PubMed

    Chen, Jun; Nittala, Krishna; Forrester, Jennifer S; Jones, Jacob L; Deng, Jinxia; Yu, Ranbo; Xing, Xianran

    2011-07-27

    PbTiO(3)-based compounds are well-known ferroelectrics that exhibit a negative thermal expansion more or less in the tetragonal phase. The mechanism of negative thermal expansion has been studied by high-temperature neutron powder diffraction performed on two representative compounds, 0.7PbTiO(3)-0.3BiFeO(3) and 0.7PbTiO(3)-0.3Bi(Zn(1/2)Ti(1/2))O(3), whose negative thermal expansion is contrarily enhanced and weakened, respectively. With increasing temperature up to the Curie temperature, the spontaneous polarization displacement of Pb/Bi (δz(Pb/Bi)) is weakened in 0.7PbTiO(3)-0.3BiFeO(3) but well-maintained in 0.7PbTiO(3)-0.3Bi(Zn(1/2)Ti(1/2))O(3). There is an apparent correlation between tetragonality (c/a) and spontaneous polarization. Direct experimental evidence indicates that the spontaneous polarization originating from Pb/Bi-O hybridization is strongly associated with the negative thermal expansion. This mechanism can be used as a guide for the future design of negative thermal expansion of phase-transforming oxides.

  6. Nitrogen incorporation into GaInNAs lattice-matched to GaAs: The effects of growth temperature and thermal annealing

    SciTech Connect

    Pavelescu, E.-M.; Wagner, J.; Komsa, H.-P.; Rantala, T.T.; Dumitrescu, M.; Pessa, M.

    2005-10-15

    We have studied the effects of growth temperature and subsequent thermal annealing on nitrogen incorporation into lattice-matched dilute Ga{sub 0.942}In{sub 0.058}NAs-on-GaAs epilayers, which were grown by the molecular-beam epitaxy method. The samples were studied experimentally by means of x-ray diffraction and Raman spectroscopy and theoretically by calculations within the density-functional theory. Over the entire range of growth temperatures applied (410-470 deg. C), nitrogen appeared to be mainly located on substitutional sites in 'short-range-order clusters' as N-Ga{sub 4} and, to a lesser extent, as N-Ga{sub 3}In. There were also indications of the presence of nitrogen dimers NN, as suggested by Raman spectroscopy, in qualitative agreement with the calculations. An increase in growth temperature reduced the amount of substitutional nitrogen and decreased the number of N-Ga{sub 4} clusters relative to N-Ga{sub 3}In. Postgrowth thermal annealing promoted the formation of In-N bonds and caused a blueshift in the optical band gap, which increased as the growth temperature was lowered.

  7. Entropy generation for an axisymmetric MHD flow under thermal non-equilibrium in porous micro duct using a modified lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Rabhi, Raja; Amami, Bayssain; Dhahri, Hacen; Mhimid, Abdallah

    2016-12-01

    The present paper centered on a numerical investigation of irreversibility within a porous micro duct subjected to an external oriented magnetic field. At the wall, slip velocity and temperature jump are used as types of boundary conditions. The flow is described by Darcy-Brinkman-Forchheimer model. The Local Thermal Non Equilibrium (LTNE) is adopted including viscous dissipation effects into the energy equation of fluid phase. The study has been carried out for slip-flow regime for wide range of Knudsen numbers, 10-3 ≤ Kn ≤ 10-1 . The obtained governing system equations are solved using the modified Lattice Boltzmann Method (LBM). Efforts are focused on identifying the influence of magnetic field on the entropy generation and Bejan number with a change of various parameters such as Knudsen, Eckert, Biot, Darcy numbers and thermal conductivity ratio. The obtained results show that the irreversibility and the contribution of heat transfer irreversibility and fluid flow irreversibility are strongly affected by the presence of magnetic field.

  8. Partition behavior of virgin olive oil phenolic compounds in oil-brine mixtures during thermal processing for fish canning.

    PubMed

    Sacchi, Raffaele; Paduano, Antonello; Fiore, Francesca; Della Medaglia, Dorotea; Ambrosino, Maria Luisa; Medina, Isabel

    2002-05-08

    The chemical modifications and partitioning toward the brine phase (5% salt) of major phenol compounds of extra virgin olive oil (EVOO) were studied in a model system formed by sealed cans filled with oil-brine mixtures (5:1, v/v) simulating canned-in-oil food systems. Filled cans were processed in an industrial plant using two sterilization conditions commonly used during fish canning. The partitioning of phenolic compounds toward brine induced by thermal processing was studied by reversed-phase high-performance liquid chromatographic analysis of the phenol fraction extracted from oils and brine. Hydroxytyrosol (1), tyrosol (2), and the complex phenolic compounds containing 1 and 2 (i.e., the dialdehydic form of decarboxymethyl oleuropein aglycon 3, the dialdehydic form of decarboxymethyl ligstroside aglycon 4, and the oleuropein aglycon 6) decreased in the oily phase after sterilization with a marked partitioning toward the brine phase. The increase of the total amount of 1 and 2 after processing, as well as the presence of elenolic acid 7 released in brine, revealed the hydrolysis of the ester bond of hydrolyzable phenolic compounds 3, 4, and 6 during thermal processing. Both phenomena (partitioning toward the water phase and hydrolysis) contribute to explain the loss of phenolic compounds exhibited by EVOO used as filling medium in canned foods, as well as the protection of n-3 polyunsaturated fatty acids in canned-in-EVOO fish products.

  9. Phonon scattering due to van der Waals forces in the lattice thermal conductivity of Bi2Te3 thin films

    NASA Astrophysics Data System (ADS)

    Park, Kyeong Hyun; Mohamed, Mohamed; Aksamija, Zlatan; Ravaioli, Umberto

    2015-01-01

    In this work, we calculate the thermal conductivity of layered bismuth telluride (Bi2Te3) thin films by solving the Boltzmann transport equation in the relaxation-time approximation using full phonon dispersion and compare our results with recently published experimental data and molecular dynamics simulation. The group velocity of each phonon mode is readily extracted from the full phonon dispersion obtained from first-principle density-functional theory calculation and is used along with the phonon frequency to compute the various scattering terms. Our model incorporates the typical interactions impeding thermal transport (e.g., umklapp, isotope, and boundary scatterings) and introduces a new interaction capturing the reduction of phonon transmission through van der Waals interfaces of adjacent Bi2Te3 quintuple layers forming the virtual superlattice thin film. We find that this novel approach extends the empirical Klemens-Callaway relaxation model in such anisotropic materials and recovers the experimental anisotropy while using a minimal set of parameters.

  10. Role of chemically and thermally induced crystal lattice distortion in enhancing the Seebeck coefficient in complex tellurides

    SciTech Connect

    Levin, E. M.; Kramer, M. J.

    2016-07-14

    Composition and crystal structure of complex materials can significantly change the Seebeck effect, i.e., heat to electrical energy conversion, which is utilized in thermoelectric materials. Despite decades of studies of various thermoelectric materials and their application, the fundamental understanding of this effect still is limited. One of the most efficient groups of thermoelectric materials is based on GeTe, where Ge is replaced by [Ag + Sb], i.e., AgxSbxGe50-2xTe50 alloys, traditionally shown as (GeTe)m(AgSbTe2)100-m (TAGS-m series). Here, in this article, we report on the discovery of two unique phenomena in TAGS materials attributed to the effects from [Ag + Sb] atoms: (i) a linear relation between the Seebeck coefficient and rhombohedral lattice distortion, and (ii) resonance-like temperature-induced behavior of the contribution to the Seebeck coefficient produced by [Ag + Sb] atoms. Finally, our findings show that heat to electrical energy conversion strongly depends on the temperature- and compositionally-induced rhombohedral to cubic transformation where [Ag + Sb] atoms play a crucial mediating role.

  11. Role of chemically and thermally induced crystal lattice distortion in enhancing the Seebeck coefficient in complex tellurides

    DOE PAGES

    Levin, E. M.; Iowa State Univ., Ames, IA; Kramer, M. J.; ...

    2016-07-14

    Composition and crystal structure of complex materials can significantly change the Seebeck effect, i.e., heat to electrical energy conversion, which is utilized in thermoelectric materials. Despite decades of studies of various thermoelectric materials and their application, the fundamental understanding of this effect still is limited. One of the most efficient groups of thermoelectric materials is based on GeTe, where Ge is replaced by [Ag + Sb], i.e., AgxSbxGe50-2xTe50 alloys, traditionally shown as (GeTe)m(AgSbTe2)100-m (TAGS-m series). Here, in this article, we report on the discovery of two unique phenomena in TAGS materials attributed to the effects from [Ag + Sb] atoms:more » (i) a linear relation between the Seebeck coefficient and rhombohedral lattice distortion, and (ii) resonance-like temperature-induced behavior of the contribution to the Seebeck coefficient produced by [Ag + Sb] atoms. Finally, our findings show that heat to electrical energy conversion strongly depends on the temperature- and compositionally-induced rhombohedral to cubic transformation where [Ag + Sb] atoms play a crucial mediating role.« less

  12. Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

    NASA Astrophysics Data System (ADS)

    Hu, Cui-E.; Zeng, Zhao-Yi; Zhang, Lin; Chen, Xiang-Rong; Cai, Ling-Cang; Alfè, Dario

    2010-05-01

    We report a detailed first-principles calculation to investigate the structures, elastic constants, and phase transition of Ti. The axial ratios of both α-Ti and ω-Ti are nearly constant under hydrostatic compression, which confirms the latest experimental results. From the high pressure elastic constants, we find that the α-Ti is unstable when the applied pressures are larger than 24.2 GPa, but the ω-Ti is mechanically stable at all range of calculated pressure. The calculated phonon dispersion curves agree well with experiments. Under compression, we captured a large softening around Γ point of α-Ti. When the pressure is raised to 35.9 GPa, the frequencies around the Γ point along Γ-M-K and Γ-A in transverse acoustical branches become imaginary, indicating a structural instability. Within quasiharmonic approximation, we obtained the full phase diagram and accurate thermal equations of state of Ti. The phase transition ω-Ti→α-Ti→β-Ti at zero pressure occurs at 146 K and 1143 K, respectively. The predicted triple point is at 9.78 GPa, 931 K, which is close to the experimental data. Our thermal equations of state confirm the available experimental results and are extended to a wider pressure and temperature range.

  13. Investigation of atmospheric pressure capillary non-thermal plasmas and their applications to the degradation of volatile organic compounds

    NASA Astrophysics Data System (ADS)

    Yin, Shu-Min

    Atmospheric pressure capillary non-thermal plasma (AP-CNTP) has been investigated as a potential technology far the removal of volatile organic compounds (VOCs) in Advanced Life Support Systems (ALS). AP-CNTP is a destructive technology far the removal of VOCs from air streams by active plasma species, such as electrons, ions, and excited molecules. Complete VOC destruction ideally results in the formation of water, carbon dioxide (CO2), and other by-product's may also form, including ozone (O3), nitrous oxide (N2O), nitrogen dioxide (NO2), and decomposed hydrocarbons. Several organic compounds, such as BTEX, ethylene, n-heptane, isooctane, methanol and NH3, were tested in an AP-CNTP system. Parametric experiments were carried out by varying plasma discharge power, flowrates, and initial concentrations. The degradation efficiency varied depending on the chemical nature of the compounds. A plasmochemical kinetic model was derived for toluene, ethylbenzene, and m-xylene and n-heptane.

  14. Fast volatile organic compound recovery from soil standards for analysis by thermal desorption gas chromatography.

    PubMed

    Meniconi, Maria de Fátima Guadalupe; Parris, R; Thomas, C L P

    2003-10-01

    The development of high-throughput environmental screening assays are needed to meet high-specification data quality objectives (DQOs) that require large numbers of samples to be taken and analysed rapidly. The acquisition and stabilisation of the sample is a key technical and operational challenge in analytical sequences associated with the determination of volatile organic compound (VOC) contamination of soils. Further the development of miniaturised and embedded analytical systems for environmental conditioning monitoring requires the development of new sampling techniques. A proof-of-concept study is described that shows how pressurised gas, in this case carbon dioxide, may be used to recover reversibly-bound VOCs from soil into an adsorbent sampler, and then analysed by thermal desorption-gas chromatography. The effects of the volume of the pressurised gas, the gas flow rate and the mass of the soil sample on the recovery efficiency and breakthrough from the adsorbent trap were investigated in a preliminary characterisation study. Two distinct approaches were identified. The first involved ventilation of the voids within the soil matrix to displace the soil-gas headspace, a rapid screening approach. The second involved a more prolonged purge of the matrix to strip reversibly bound species into the gas phase and hence pass them into the adsorbent trap, a purge and trap approach. The shortest possible sample processing time required to yield analytically useful responses was 5 s with the use of the headspace approach. In this case n-octane, benzene and toluene were recovered from conditioned spiked soil samples at concentrations in the range 42 to 1690 mg kg(-1). The limit of detection for the system was estimated to be no greater than 1.2 mg kg(-1). Using the purge and trap variant enabled recovery efficiencies greater than 93% to be achieved with liquid spikes of n-octane onto soil samples. These preliminary studies showed that a system based on this approach

  15. Lattice QCD

    SciTech Connect

    Bornyakov, V.G.

    2005-06-01

    Possibilities that are provided by a lattice regularization of QCD for studying nonperturbative properties of QCD are discussed. A review of some recent results obtained from computer calculations in lattice QCD is given. In particular, the results for the QCD vacuum structure, the hadron mass spectrum, and the strong coupling constant are considered.

  16. Isolating lattice from electronic contributions in thermal transport measurements of metals and alloys above ambient temperature and an adiabatic model

    NASA Astrophysics Data System (ADS)

    Criss, Everett M.; Hofmeister, Anne M.

    2017-06-01

    From femtosecond spectroscopy (fs-spectroscopy) of metals, electrons and phonons reequilibrate nearly independently, which contrasts with models of heat transfer at ordinary temperatures (T > 100 K). These electronic transfer models only agree with thermal conductivity (k) data at a single temperature, but do not agree with thermal diffusivity (D) data. To address the discrepancies, which are important to problems in solid state physics, we separately measured electronic (ele) and phononic (lat) components of D in many metals and alloys over ˜290-1100 K by varying measurement duration and sample length in laser-flash experiments. These mechanisms produce distinct diffusive responses in temperature versus time acquisitions because carrier speeds (u) and heat capacities (C) differ greatly. Electronic transport of heat only operates for a brief time after heat is applied because u is high. High Dele is associated with moderate T, long lengths, low electrical resistivity, and loss of ferromagnetism. Relationships of Dele and Dlat with physical properties support our assignments. Although kele reaches ˜20 × klat near 470 K, it is transient. Combining previous data on u with each D provides mean free paths and lifetimes that are consistent with ˜298 K fs-spectroscopy, and new values at high T. Our findings are consistent with nearly-free electrons absorbing and transmitting a small fraction of the incoming heat, whereas phonons absorb and transmit the majority. We model time-dependent, parallel heat transfer under adiabatic conditions which is one-dimensional in solids, as required by thermodynamic law. For noninteracting mechanisms, k≅ΣCikiΣCi/(ΣCi2). For metals, this reduces to k = klat above ˜20 K, consistent with our measurements, and shows that Meissner’s equation (k≅klat + kele) is invalid above ˜20 K. For one mechanism with multiple, interacting carriers, k≅ΣCiki/(ΣCi). Thus, certain dynamic behaviors of electrons and phonons in metals have been

  17. Effect of Boron and Phosphate compounds on Thermal and Fire Properties of wood/HDPE composites

    Treesearch

    Turgay Akbulut; Nadir Ayrilmis; Turker Dundar; Ali Durmus; Robert H. White; Murat Teker

    2011-01-01

    Melting and non-isothermal crystallization behaviors, oxidative induction time, and fire performance of the injection-molded wood flour-high density polyethylene (HDPE) composites (WPCs) incorporated with different levels (4, 8, or 12 wt %) of boron compounds [borax/boric acid (BX/BA) (0.5:0.5 wt %), zinc borate (ZB)] and phosphorus compounds [mono- and di-ammonium...

  18. Direct thermal desorption of semivolatile organic compounds from diffusion denuders and gas chromatographic analysis for trace concentration measurement.

    SciTech Connect

    Tobias, D. E.; Perlinger, J. A.; Morrow, P. S.; Doskey, P. V.; Perram, D.L.; Environmental Science Division; Michigan Technological Univ.

    2007-01-01

    A novel method for collection and analysis of vapor-phase semivolatile organic compounds (SOCs) in ambient air is presented. The method utilizes thermal desorption of SOCs trapped in diffusion denuders coupled with cryogenic preconcentration on Tenax-TA and analysis by high resolution gas chromatography (GC)-electron-capture detection (ECD). The sampling and analysis methods employ custom-fabricated multicapillary diffusion denuders, a hot gas spike (HGS) apparatus to load known quantities of thermally stable standards into diffusion denuders prior to sample collection, a custom-fabricated oven to thermally desorb SOCs from the diffusion denuder, and a programmable temperature vaporization (PTV) inlet containing a liner packed with Tenax-TA for effective preconcentration of the analytes and water management. High flow rates into the PTV inlet of 750 mL min-1during thermal desorption are ca. a factor of ten greater than typically used. To improve resolution and retention time stability, the thermal desorption and PTV inlet programming procedure includes three steps to prevent water from entering the analytic column while effectively transferring the analytes into the GC system. The instrumentation and procedures provide virtually complete and consistent transfer of analytes collected from ambient air into the GC evidenced by recovery of seven replicates of four internal standards of 90.7 {+-} 4.0-120 {+-} 23% (mean {+-} 95% confidence interval, CI). Retention time based compound identification is facilitated by low retention time variability with an average 95% CI of 0.024 min for sixteen replicates of eight standards. Procedure details and performance metrics as well as ambient sampling results are presented.

  19. Giant negative thermal expansion in NaZn13-type La(Fe, Si, Co)13 compounds.

    PubMed

    Huang, Rongjin; Liu, Yanying; Fan, Wei; Tan, Jie; Xiao, Furen; Qian, Lihe; Li, Laifeng

    2013-08-07

    La(Fe, Si)13-based compounds are well-known magnetocaloric materials, which show a pronounced negative thermal expansion (NTE) around the Curie temperature but have not been considered as NTE materials for industrial applications. The NaZn13-type LaFe13-xSix and LaFe11.5-xCoxSi1.5 compounds were synthesized, and their linear NTE properties were investigated. By optimizing the chemical composition, the sharp volume change in La(Fe, Si)13-based compounds was successfully modified into continuous expansion. By increasing the amount of Co dopant in LaFe11.5-xCoxSi1.5, the NTE shifts toward a higher temperature region, and also the NTE operation-temperature window becomes broader. Typically, the linear NTE coefficient identified in the LaFe10.5Co1.0Si1.5 compound reaches as much as -26.1 × 10(-6) K(-1), with an operation-temperature window of 110 K from 240 to 350 K, which includes room temperature. Such control of the specific composition and the NTE properties of La(Fe, Si)13-based compounds suggests their potential application as NTE materials.

  20. Measurement of volatile plant compounds in field ambient air by thermal desorption-gas chromatography-mass spectrometry.

    PubMed

    Cai, Xiao-Ming; Xu, Xiu-Xiu; Bian, Lei; Luo, Zong-Xiu; Chen, Zong-Mao

    2015-12-01

    Determination of volatile plant compounds in field ambient air is important to understand chemical communication between plants and insects and will aid the development of semiochemicals from plants for pest control. In this study, a thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) method was developed to measure ultra-trace levels of volatile plant compounds in field ambient air. The desorption parameters of TD, including sorbent tube material, tube desorption temperature, desorption time, and cold trap temperature, were selected and optimized. In GC-MS analysis, the selected ion monitoring mode was used for enhanced sensitivity and selectivity. This method was sufficiently sensitive to detect part-per-trillion levels of volatile plant compounds in field ambient air. Laboratory and field evaluation revealed that the method presented high precision and accuracy. Field studies indicated that the background odor of tea plantations contained some common volatile plant compounds, such as (Z)-3-hexenol, methyl salicylate, and (E)-ocimene, at concentrations ranging from 1 to 3400 ng m(-3). In addition, the background odor in summer was more abundant in quality and quantity than in autumn. Relative to previous methods, the TD-GC-MS method is more sensitive, permitting accurate qualitative and quantitative measurements of volatile plant compounds in field ambient air.

  1. pH-specific hydrothermal assembly of binary and ternary Pb(II)-(O,N-carboxylic acid) metal organic framework compounds: correlation of aqueous solution speciation with variable dimensionality solid-state lattice architecture and spectroscopic signatures.

    PubMed

    Gabriel, C; Perikli, M; Raptopoulou, C P; Terzis, A; Psycharis, V; Mateescu, C; Jakusch, T; Kiss, T; Bertmer, M; Salifoglou, A

    2012-09-03

    Hydrothermal pH-specific reactivity in the binary/ternary systems of Pb(II) with the carboxylic acids N-hydroxyethyl-iminodiacetic acid (Heida), 1,3-diamino-2-hydroxypropane-N,N,N',N'-tetraacetic acid (Dpot), and 1,10-phenanthroline (Phen) afforded the new well-defined crystalline compounds [Pb(Heida)](n)·nH(2)O(1), [Pb(Phen)(Heida)]·4H(2)O(2), and [Pb(3)(NO(3))(Dpot)](n)(3). All compounds were characterized by elemental analysis, FT-IR, solution or/and solid-state NMR, and single-crystal X-ray diffraction. The structures in 1-2 reveal the presence of a Pb(II) center coordinated to one Heida ligand, with 1 exhibiting a two-dimensional (2D) lattice extending to a three-dimensional (3D) one through H-bonding interactions. The concurrent aqueous speciation study of the binary Pb(II)-Heida system projects species complementing the synthetic efforts, thereby lending credence to a global structural speciation strategy in investigating binary/ternary Pb(II)-Heida/Phen systems. The involvement of Phen in 2 projects the significance of nature and reactivity potential of N-aromatic chelators, disrupting the binary lattice in 1 and influencing the nature of the ultimately arising ternary 3D lattice. 3 is a ternary coordination polymer, where Pb(II)-Dpot coordination leads to a 2D metal-organic-framework material with unique architecture. The collective physicochemical properties of 1-3 formulate the salient features of variable dimensionality metal-organic-framework lattices in binary/ternary Pb(II)-(hydroxy-carboxylate) structures, based on which new Pb(II) materials with distinct architecture and spectroscopic signature can be rationally designed and pursued synthetically.

  2. A micro gas chromatography column with a micro thermal conductivity detector for volatile organic compound analysis.

    PubMed

    Sun, J H; Cui, D F; Chen, X; Zhang, L L; Cai, H Y; Li, H

    2013-02-01

    In this paper, a micro gas chromatography (μGC) system contained a μGC column and a micro thermal conductivity detector (μTCD) was proposed. In order to reduce the volume of the system, some micro heaters were integrated on the surface and backside of the GC column, which could provide a robust temperature programming capability and rapidly increase the temperature of the μGC column. In addition, a silicon-glass μTCD with four-thermistor thermal conductivity cells that can offer significant advantages over previously reported designs including low dead volume, good thermal isolation, and elimination of the thermal noise was proposed in this paper. Experimental results have indicated that the μGC system with a detection limit of several ppm concentration levels separated and detected the benzene, toluene, and styrene in less than 3 min, and the μGC system also exhibited a good linear response in the test range.

  3. A micro gas chromatography column with a micro thermal conductivity detector for volatile organic compound analysis

    NASA Astrophysics Data System (ADS)

    Sun, J. H.; Cui, D. F.; Chen, X.; Zhang, L. L.; Cai, H. Y.; Li, H.

    2013-02-01

    In this paper, a micro gas chromatography (μGC) system contained a μGC column and a micro thermal conductivity detector (μTCD) was proposed. In order to reduce the volume of the system, some micro heaters were integrated on the surface and backside of the GC column, which could provide a robust temperature programming capability and rapidly increase the temperature of the μGC column. In addition, a silicon-glass μTCD with four-thermistor thermal conductivity cells that can offer significant advantages over previously reported designs including low dead volume, good thermal isolation, and elimination of the thermal noise was proposed in this paper. Experimental results have indicated that the μGC system with a detection limit of several ppm concentration levels separated and detected the benzene, toluene, and styrene in less than 3 min, and the μGC system also exhibited a good linear response in the test range.

  4. Mechanical Property and Thermal Endurance of Room Temperature Vulcanizing Silicone Compound with Reduced Environmental Impact

    NASA Astrophysics Data System (ADS)

    Cho, Hiroaki; Ashida, Yasunori; Nakamura, Shuhei; Shimizu, Wataru; Murakami, Yasushi

    Room temperature vulcanizing (RTV) elastic silicone usually employs organic tin compounds as a hardener. It is well known that they are strong biohazardous. Thus, European Union is going to regulate the use of organic tin compounds and to exclude them from industrial products till 2015. Authors have succeeded in making a substitute of organic tin compounds as a hardener for RTV elastic silicone by using titanium alkoxide and a carboxylate ester as a hardener and a promoter, respectively. In this paper, composites of RTV elastic silicone made with silica particles and a silane coupling agent are studied based on the mechanical, heat-resistive and adhesive properties.

  5. Thermal noise and optomechanical features in the emission of a membrane-coupled compound cavity laser diode

    PubMed Central

    Baldacci, Lorenzo; Pitanti, Alessandro; Masini, Luca; Arcangeli, Andrea; Colangelo, Francesco; Navarro-Urrios, Daniel; Tredicucci, Alessandro

    2016-01-01

    We demonstrate the use of a compound optical cavity as linear displacement detector, by measuring the thermal motion of a silicon nitride suspended membrane acting as the external mirror of a near-infrared Littrow laser diode. Fluctuations in the laser optical power induced by the membrane vibrations are collected by a photodiode integrated within the laser, and then measured with a spectrum analyzer. The dynamics of the membrane driven by a piezoelectric actuator is investigated as a function of air pressure and actuator displacement in a homodyne configuration. The high Q-factor (~3.4 · 104 at 8.3 · 10−3 mbar) of the fundamental mechanical mode at ~73 kHz guarantees a detection sensitivity high enough for direct measurement of thermal motion at room temperature (~87 pm RMS). The compound cavity system here introduced can be employed as a table-top, cost-effective linear displacement detector for cavity optomechanics. Furthermore, thanks to the strong optical nonlinearities of the laser compound cavity, these systems open new perspectives in the study of non-Markovian quantum properties at the mesoscale. PMID:27538586

  6. Thermal noise and optomechanical features in the emission of a membrane-coupled compound cavity laser diode.

    PubMed

    Baldacci, Lorenzo; Pitanti, Alessandro; Masini, Luca; Arcangeli, Andrea; Colangelo, Francesco; Navarro-Urrios, Daniel; Tredicucci, Alessandro

    2016-08-19

    We demonstrate the use of a compound optical cavity as linear displacement detector, by measuring the thermal motion of a silicon nitride suspended membrane acting as the external mirror of a near-infrared Littrow laser diode. Fluctuations in the laser optical power induced by the membrane vibrations are collected by a photodiode integrated within the laser, and then measured with a spectrum analyzer. The dynamics of the membrane driven by a piezoelectric actuator is investigated as a function of air pressure and actuator displacement in a homodyne configuration. The high Q-factor (~3.4 · 10(4) at 8.3 · 10(-3) mbar) of the fundamental mechanical mode at ~73 kHz guarantees a detection sensitivity high enough for direct measurement of thermal motion at room temperature (~87 pm RMS). The compound cavity system here introduced can be employed as a table-top, cost-effective linear displacement detector for cavity optomechanics. Furthermore, thanks to the strong optical nonlinearities of the laser compound cavity, these systems open new perspectives in the study of non-Markovian quantum properties at the mesoscale.

  7. Thermal noise and optomechanical features in the emission of a membrane-coupled compound cavity laser diode

    NASA Astrophysics Data System (ADS)

    Baldacci, Lorenzo; Pitanti, Alessandro; Masini, Luca; Arcangeli, Andrea; Colangelo, Francesco; Navarro-Urrios, Daniel; Tredicucci, Alessandro

    2016-08-01

    We demonstrate the use of a compound optical cavity as linear displacement detector, by measuring the thermal motion of a silicon nitride suspended membrane acting as the external mirror of a near-infrared Littrow laser diode. Fluctuations in the laser optical power induced by the membrane vibrations are collected by a photodiode integrated within the laser, and then measured with a spectrum analyzer. The dynamics of the membrane driven by a piezoelectric actuator is investigated as a function of air pressure and actuator displacement in a homodyne configuration. The high Q-factor (~3.4 · 104 at 8.3 · 10-3 mbar) of the fundamental mechanical mode at ~73 kHz guarantees a detection sensitivity high enough for direct measurement of thermal motion at room temperature (~87 pm RMS). The compound cavity system here introduced can be employed as a table-top, cost-effective linear displacement detector for cavity optomechanics. Furthermore, thanks to the strong optical nonlinearities of the laser compound cavity, these systems open new perspectives in the study of non-Markovian quantum properties at the mesoscale.

  8. Thermal stability and decomposition kinetic studies of acyclovir and zidovudine drug compounds.

    PubMed

    Shamsipur, Mojtaba; Pourmortazavi, Seied Mahdi; Beigi, Ali Akbar Miran; Heydari, Rouhollah; Khatibi, Mina

    2013-03-01

    Investigations on thermal behavior of drug samples such as acyclovir and zidovudine are interesting not only for obtaining stability information for their processing in pharmaceutical industry but also for predicting their shelf lives and suitable storage conditions. The present work describes thermal behaviors and decomposition kinetics of acyclovir and zidovudine in solid state, studied by some thermal analysis techniques including differential scanning calorimetry (DSC) and simultaneous thermogravimetry-differential thermal analysis (TG/DTA). TG analysis revealed that thermal degradation of the acyclovir and zidovudine is started at the temperatures of 400°C and 190°C, respectively. Meanwhile, TG-DTA analysis of acyclovir indicated that this drug melts at about 256°C. However, melting of zidovudine occurred at 142°C, which is 100°C before starting its decomposition (242°C). Different heating rates were applied to study the DSC behavior of drug samples in order to compute their thermokinetic and thermodynamic parameters by non-isothermal kinetic methods. Thermokinetic data showed that both drugs at the room temperature have slow degradation reaction rates and long shelf lives. However, acyclovir is considerably more thermally stable than zidovudine.

  9. Comparison between Thermal Desorption Tubes and Stainless Steel Canisters Used for Measuring Volatile Organic Compounds in Petrochemical Factories

    PubMed Central

    Chang, Cheng-Ping; Lin, Tser-Cheng; Lin, Yu-Wen; Hua, Yi-Chun; Chu, Wei-Ming; Lin, Tzu-Yu; Lin, Yi-Wen; Wu, Jyun-De

    2016-01-01

    Objective: The purpose of this study was to compare thermal desorption tubes and stainless steel canisters for measuring volatile organic compounds (VOCs) emitted from petrochemical factories. Methods: Twelve petrochemical factories in the Mailiao Industrial Complex were recruited for conducting the measurements of VOCs. Thermal desorption tubes and 6-l specially prepared stainless steel canisters were used to simultaneously perform active sampling of environmental air samples. The sampling time of the environmental air samples was set up on 6h close to a full work shift of the workers. A total of 94 pairwise air samples were collected by using the thermal adsorption tubes and stainless steel canisters in these 12 factories in the petrochemical industrial complex. To maximize the number of comparative data points, all the measurements from all the factories in different sampling times were lumped together to perform a linear regression analysis for each selected VOC. Pearson product–moment correlation coefficient was used to examine the correlation between the pairwise measurements of these two sampling methods. A paired t-test was also performed to examine whether the difference in the concentrations of each selected VOC measured by the two methods was statistically significant. Results: The correlation coefficients of seven compounds, including acetone, n-hexane, benzene, toluene, 1,2-dichloroethane, 1,3-butadiene, and styrene were >0.80 indicating the two sampling methods for these VOCs’ measurements had high consistency. The paired t-tests for the measurements of n-hexane, benzene, m/p-xylene, o-xylene, 1,2-dichloroethane, and 1,3-butadiene showed statistically significant difference (P-value < 0.05). This indicated that the two sampling methods had various degrees of systematic errors. Looking at the results of six chemicals and these systematic errors probably resulted from the differences of the detection limits in the two sampling methods for these VOCs

  10. Comparison between Thermal Desorption Tubes and Stainless Steel Canisters Used for Measuring Volatile Organic Compounds in Petrochemical Factories.

    PubMed

    Chang, Cheng-Ping; Lin, Tser-Cheng; Lin, Yu-Wen; Hua, Yi-Chun; Chu, Wei-Ming; Lin, Tzu-Yu; Lin, Yi-Wen; Wu, Jyun-De

    2016-04-01

    The purpose of this study was to compare thermal desorption tubes and stainless steel canisters for measuring volatile organic compounds (VOCs) emitted from petrochemical factories. Twelve petrochemical factories in the Mailiao Industrial Complex were recruited for conducting the measurements of VOCs. Thermal desorption tubes and 6-l specially prepared stainless steel canisters were used to simultaneously perform active sampling of environmental air samples. The sampling time of the environmental air samples was set up on 6 h close to a full work shift of the workers. A total of 94 pairwise air samples were collected by using the thermal adsorption tubes and stainless steel canisters in these 12 factories in the petrochemical industrial complex. To maximize the number of comparative data points, all the measurements from all the factories in different sampling times were lumped together to perform a linear regression analysis for each selected VOC. Pearson product-moment correlation coefficient was used to examine the correlation between the pairwise measurements of these two sampling methods. A paired t-test was also performed to examine whether the difference in the concentrations of each selected VOC measured by the two methods was statistically significant. The correlation coefficients of seven compounds, including acetone, n-hexane, benzene, toluene, 1,2-dichloroethane, 1,3-butadiene, and styrene were >0.80 indicating the two sampling methods for these VOCs' measurements had high consistency. The paired t-tests for the measurements of n-hexane, benzene, m/p-xylene, o-xylene, 1,2-dichloroethane, and 1,3-butadiene showed statistically significant difference (P-value < 0.05). This indicated that the two sampling methods had various degrees of systematic errors. Looking at the results of six chemicals and these systematic errors probably resulted from the differences of the detection limits in the two sampling methods for these VOCs. The comparison between the

  11. Subwavelength lattice optics by evolutionary design.

    PubMed

    Huntington, Mark D; Lauhon, Lincoln J; Odom, Teri W

    2014-12-10

    This paper describes a new class of structured optical materials--lattice opto-materials--that can manipulate the flow of visible light into a wide range of three-dimensional profiles using evolutionary design principles. Lattice opto-materials are based on the discretization of a surface into a two-dimensional (2D) subwavelength lattice whose individual lattice sites can be controlled to achieve a programmed optical response. To access a desired optical property, we designed a lattice evolutionary algorithm that includes and optimizes contributions from every element in the lattice. Lattice opto-materials can exhibit simple properties, such as on- and off-axis focusing, and can also concentrate light into multiple, discrete spots. We expanded the unit cell shapes of the lattice to achieve distinct, polarization-dependent optical responses from the same 2D patterned substrate. Finally, these lattice opto-materials can also be combined into architectures that resemble a new type of compound flat lens.

  12. Surfactant-thermal method to prepare two novel two-dimensional Mn–Sb–S compounds for photocatalytic applications

    SciTech Connect

    Nie, Lina; Xiong, Wei-Wei; Li, Peizhou; Han, Jianyu; Zhang, Guodong; Yin, Shengming; Zhao, Yanli; Xu, Rong; Zhang, Qichun

    2014-12-15

    Two novel two-dimensional crystalline chalcogenidoantimonates, [MnSb{sub 2}S{sub 4}(N{sub 2}H{sub 4}){sub 2}] (1) and [Mn(tepa)Sb{sub 6}S{sub 10}] (2) (tepa=tetraethylenepentamine), have been successfully synthesized under surfactant-thermal conditions through using PEG-400 and sodium dodecyl sulfate as reaction media, respectively. In compound 1, [MnS{sub 2}N{sub 4}]{sub n}{sup 2n−} species connect [SbS{sub 2}]{sub n}{sup n−} chains via vertex-sharing S atoms to form neutral layered frameworks, while in compound 2, 8-membered windows [Sb{sub 4}S{sub 8}]{sub n}{sup 4n−}, 24-membered windows [Sb{sub 12}S{sub 24}]{sub n}{sup 12n−} and Mn atoms are connected together to form neutral 2D-[MnSb{sub 6}S{sub 10}] layers. All Sb atoms in both complexes form [Sb{sup ⍰}S{sub 3}]{sup 3−} trigonal-pyramid by coordinating with three S atoms. The steep UV–vis absorption edges indicate that 1 and 2 have the band gaps of 1.96 eV and 2.12 eV, respectively. Both compound 1 and 2 show active visible-light-driven photocatalytic properties for hydrogen production. - Graphiacl abstract: Two novel 2D framework sulfides, [MnSb{sub 2}S{sub 4}(N{sub 2}H{sub 4}){sub 2}] (1) and [Mn(tepa)Sb{sub 6}S{sub 10}] (2) (tepa=tetraethylenepentamine), have been successfully synthesized under surfactant-thermal conditions and show active visible-light-driven photocatalytic properties for hydrogen production. - Highlights: • Two novel two-dimensional Mn–Sb–sulfide frameworks. • Synthesis through surfactant-thermal condition. • Photocatalytic properties for hydrogen generation.

  13. Fracture Behaviors of Sn-Cu Intermetallic Compound Layer in Ball Grid Array Induced by Thermal Shock

    NASA Astrophysics Data System (ADS)

    Shen, Jun; Zhai, Dajun; Cao, Zhongming; Zhao, Mali; Pu, Yayun

    2014-02-01

    In this work, thermal shock reliability testing and finite-element analysis (FEA) of solder joints between ball grid array components and printed circuit boards with Cu pads were used to investigate the failure mechanism of solder interconnections. The morphologies, composition, and thickness of Sn-Cu intermetallic compounds (IMC) at the interface of Sn-3.0Ag-0.5Cu lead-free solder alloy and Cu substrates were investigated by scanning electron microscopy and transmission electron microscopy. Based on the experimental observations and FEA results, it can be recognized that the origin and propagation of cracks are caused primarily by the difference between the coefficient of thermal expansion of different parts of the packaged products, the growth behaviors and roughness of the IMC layer, and the grain size of the solder balls.

  14. Mechanical hulling and thermal pre-treatment effects on rapeseed oil antioxidant capacity and related lipophilic and hydrophilic bioactive compounds.

    PubMed

    Rękas, Agnieszka; Wroniak, Małgorzata; Siger, Aleksander; Ścibisz, Iwona; Derewiaka, Dorota; Anders, Andrzej

    2017-02-20

    In this study, the effect of rapeseed mechanical hulling and thermal pre-treatment by microwaves (from 2 to 10 min with 2-min intervals, 800 W) and roasting (from 20 to 100 min with 20-min intervals, 165 °C) on the content of phytochemicals in the oil was investigated. Results showed that both pre-treatments applied differentiated the oils in terms of the content of bioactive compounds. In general, oils pressed from hulled and thermally pre-treated seeds contained higher content of tocopherols, PC-8 and phytosterols, while oils pressed from non-hulled and pre-processed seeds had significantly higher concentration of polyphenols. Both microwaving and roasting contributed to an increase of antioxidant capacity of studied oils. The increase of radical scavenging activity of oils was seen mainly in hydrophilic fraction of oil, which was highly positively correlated with the amount of canolol formed during seeds heating.

  15. Flexible fabrication of biomimetic compound eye array via two-step thermal reflow of simply pre-modeled hierarchic microstructures

    NASA Astrophysics Data System (ADS)

    Huang, Shengzhou; Li, Mujun; Shen, Lianguan; Qiu, Jinfeng; Zhou, Youquan

    2017-06-01

    A flexible fabrication method for the biomimetic compound eye (BCE) array is proposed. In this method, a triple-layer sandwich-like coating configuration was introduced, and the required hierarchic microstructures are formed with a simple single-scan exposure in maskless digital lithography. Taking advantage of the difference of glass transition point (Tg) between photoresists of each layer, the pre-formed hierarchic microstructures are in turn reflowed to the curved substrate and the BCE ommatidia in a two-step thermal reflow process. To avoid affecting the spherical substrate formed in the first thermal reflow, a non-contact strategy was proposed in the second reflow process. The measurement results were in good agreement with the designed BCE profiles. Results also showed that the fabricated BCE had good performances in optical test. The presented method is flexible, convenient, low-cost and can easily adapt to the fabrications of other optical elements with hierarchic microstructures.

  16. Thermal and optical consequences of the introduction of baffles into compound parabolic concentrating solar energy collector cavities

    SciTech Connect

    Eames, P.C.; Norton, B.

    1995-08-01

    A theoretical and experimental investigation into the modifications in optical and thermal performance resulting from the introduction of a baffle into the cavity of a compound parabolic concentrating solar energy collector has been performed. Results are presented in the form of velocity vector diagrams and isothermal plots. A comparison is made of the collector loss coefficient and Hottel-Whiller-Bliss graphs are produced for cavities with and without a baffle present. The introduction of a baffle reduces internal convection thereby reducing heat losses. The associated reduction in optical efficiency is small. 14 refs., 10 figs., 2 tabs.

  17. Multidimensional gas chromatography using microfluidic switching and low thermal mass gas chromatography for the characterization of targeted volatile organic compounds.

    PubMed

    Luong, J; Gras, R; Hawryluk, M; Shellie, R A; Cortes, H J

    2013-05-03

    Volatile organic compounds such as light hydrocarbons, dienes, and aromatic compounds are often encountered in the manufacturing and processing environments of chemical and petrochemical segments. These compounds need to be closely monitored for process optimization, plant maintenance and industrial hygiene purposes. A high throughput analytical approach has been successfully developed and implemented for the accurate measurement of fourteen commonly encountered analytes. The approach incorporates a recently introduced 5-port planar microfluidic device configured for use as a Deans switch for multidimensional gas chromatography. The use of multidimensional gas chromatography allows the elimination of potential chromatographic contaminants with a substantial enhancement of stationary phase selectivity via the use of columns with different separation mechanisms, and the back-flushing of heavier undesired hydrocarbons. A low thermal mass gas chromatographic module was employed in the second dimension of the two-dimensional gas chromatography system and was used to provide independent temperature control, and rapid heating and cooling to meet the high throughput requirements. By successfully combining these concepts, complete analysis of fourteen targeted components can be conducted in less than 120s. Repeatability of retention times for all compounds was found to be less than 0.05% (n=20). Repeatability of area counts at two levels, namely 10ppmv and 1000ppmv over a period of two days was found to be less than 3% (n=20). Apart from methane, which has a detection limit of 0.4ppmv, the rest of the compounds were found to have detection limits of less than 0.2ppmv. Compounds of interest were found to be linear over a range of 500ppbv-3000ppmv with correlation coefficients greater than 0.999. Copyright © 2013 Elsevier B.V. All rights reserved.

  18. X-rays structural analysis and thermal stability studies of the ternary compound {alpha}-AlFeSi

    SciTech Connect

    Roger, J.; Bosselet, F.; Viala, J.C.

    2011-05-15

    From literature data presently available, the decomposition temperature and the nature of the decomposition reaction of the ternary compound {alpha}-AlFeSi (also designated as {alpha}{sub H} or {tau}{sub 5}) are not clearly identified. Moreover, some uncertainties remain concerning its crystal structure. The crystallographic structure and thermochemical behaviour of the ternary compound {alpha}-AlFeSi were meticulously studied. The crystal structure of {alpha}-AlFeSi was examined at room temperature from X-ray single crystal intensity data. It presents hexagonal symmetry, space group P6{sub 3}/mmc with unit cell parameters (293 K) a=12.345(2) A and c=26.210(3) A (V=3459 A{sup 3}). The average chemical formula obtained from refinement is Al{sub 7.1}Fe{sub 2}Si. From isothermal reaction-diffusion experiments and Differential Thermal Analysis, the title compound decomposes peritectically upon heating into {theta}-Fe{sub 4}Al{sub 13}(Si), {gamma}-Al{sub 3}FeSi and a ternary Al-rich liquid. Under atmospheric pressure, the temperature of this reversible transformation has been determined to be 772{+-}12 {sup o}C. -- Graphical abstract: Partial representation of the crystal structure of the {alpha}-Al{sub 7.1}Fe{sub 2}Si compound. Display Omitted Highlights: The main findings of our work are: {yields} a detailed X-rays crystal structure determination of the ternary compound {alpha}-AlFeSi. {yields} The precision of the silicon atoms positions in the crystal structure. {yields} A precised determination of the decomposition temperature of this compound.

  19. Thermoelectric Performance of Multiple-Doped Co4Sb12- x- y- z Ge x Te y S z Skutterudite Compounds

    NASA Astrophysics Data System (ADS)

    Duan, Bo; Zhai, Pengcheng; Liu, Lisheng; Chen, Gang; Li, Peng; Zhang, Qingjie

    2013-07-01

    CoSb3 skutterudites multiply doped with Ge, Te, and S were synthesized by solid-state reaction and spark plasma sintering. x-Ray diffraction studies revealed that Ge, Te, and S entered the lattice of the CoSb3 compounds, and while Te increased the lattice volume, Ge and S decreased it. Compared with the undoped and single-doped CoSb3 compounds, the thermal conductivity and lattice thermal conductivity are significantly suppressed due to greatly increased point defect scattering. It is found that S is more effective for decreasing the lattice thermal conductivity than Te and Ge. The highest thermoelectric figure of merit, ZT, exceeds 1.1 for the Co4Sb11.25Ge0.05Te0.63S0.07 compound at 800 K.

  20. Generation of Maillard compounds from inulin during the thermal processing of Agave tequilana Weber Var. azul.

    PubMed

    Mancilla-Margalli, Norma A; López, Mercedes G

    2002-02-13

    During the cooking process of Agave tequilana Weber var. azul to produce tequila, besides the hydrolysis of inulin to generate fermentable sugars, many volatiles, mainly Maillard compounds, are produced, most of which may have a significant impact on the overall flavor of tequila. Exudates (agave juice) from a tequila company were collected periodically, and color, Brix, fructose concentration, and reducing sugars were determined as inulin breakdown took place. Maillard compounds were obtained by extraction with CH(2)Cl(2), and the extracts were analyzed by GC-MS. Increments in color, Brix, and reducing sugars were observed as a function of time, but a decrease in fructose concentration was found. Many Maillard compounds were identified in the exudates, including furans, pyrans, aldehydes, and nitrogen and sulfur compounds. The most abundant Maillard compounds were methyl-2-furoate, 2,3-dihydroxy-3,5-dihydro-6-methyl-4(H)-pyran-4-one, and 5-(hydroxymethyl)furfural. In addition, a series of short- and long-chain fatty acids was also found. A large number of the volatiles in A. tequilana Weber var. azul were also detected in tequila extracts, and most of these have been reported as a powerful odorants, responsible for the unique tequila flavor.

  1. First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential

    NASA Astrophysics Data System (ADS)

    Bencherif, K.; Yakoubi, A.; Della, N.; Miloud Abid, O.; Khachai, H.; Ahmed, R.; Khenata, R.; Bin Omran, S.; Gupta, S. K.; Murtaza, G.

    2016-07-01

    Semi-Heusler materials are intensively investigated due to their potential use in diverse applications, such as in spintronics and green energy applications. In this work, we employ the density functional theory to calculate the structural, electronic, elastic, thermal and optical properties of the VRuSb, NbRuSb and TaRuSb semi-Heusler compounds. The calculated results for the lattice constants, bulk moduli and their corresponding pressure derivative values are in fairly good agreement with previous works. In addition, besides the local density approximation, the modified Becke-Johnson exchange potential is also used to improve the value of the band gaps. The bonding nature reveals a mixture of covalent and ionic bonding character of the VRuSb, NbRuSb and TaRuSb compounds. Furthermore, the elastic constants ( C ij) and the related elastic moduli confirm their stability in the cubic phase and demonstrate their ductile nature. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the semi-Heusler compounds. Additionally, we investigate the optical properties, such as the complex dielectric function, refractive index, reflectivity, and the energy loss function.

  2. Preservation of bioactive compounds of a green vegetable smoothie using short time-high temperature mild thermal treatment.

    PubMed

    Castillejo, Noelia; Martínez-Hernández, Ginés Benito; Monaco, Kamila; Gómez, Perla A; Aguayo, Encarna; Artés, Francisco; Artés-Hernández, Francisco

    2017-01-01

    Smoothies represent an excellent and convenient alternative to promote the daily consumption of fruit and vegetables in order to obtain their health-promoting benefits. Accordingly, a green fresh vegetables smoothie (77.2% cucumber, 12% broccoli and 6% spinach) rich in health-promoting compounds was developed. Soluble solids content, pH and titratable acidity of the smoothie were 4.3 ± 0.4°Bx, 4.49 ± 0.01 and 0.22 ± 0.02 mg citric acid 100(-1) g fw, respectively. Two thermal treatments to reduce microbial loads and preserve quality were assayed: T1 (3 min at 80 ℃) and T2 (45 s at 90 ℃). Fresh blended unheated samples were used as control (CTRL). The smoothie presented a viscoelastic behaviour. T1 and T2 treatments reduced initial microbial loads by 1.3-2.4 and 1.4-3.1 log units, respectively. Samples were stored in darkness at 5 and 15 ℃. Colour and physicochemical changes were reduced in thermal-treated samples throughout storage, which were better preserved at 5 ℃ rather than at 15 ℃. Vitamin C changes during storage were fitted with a Weibullian distribution. Total vitamin C losses of T1 and T2 samples during storage at 15 ℃ were greatly reduced when they were stored at 5 ℃. Initial total phenolic content (151.1 ± 4.04 mg kg(-1) fw) was 44 and 36% increased after T1 and T2 treatments, respectively. The 3-p-coumaroyl quinic and chlorogenic acids accounted the 84.7 and 7.1% relative abundance, respectively. Total antioxidant capacity (234.2 ± 20.3 mg Trolox equivalent kg(-1) fw) remained constant after the thermal treatments and was better maintained during storage in thermal-treated samples. Glucobrassicin accounted the 81% of the initial total glucosinolates content (117.8 ± 22.2 mg kg(-1) fw) of the smoothie. No glucosinolates losses were observed after T2 treatment being better preserved in thermal-treated samples. Conclusively, a short time-high temperature mild thermal treatment (T2

  3. Thermal engine driven heat pump for recovery of volatile organic compounds

    DOEpatents

    Drake, Richard L.

    1991-01-01

    The present invention relates to a method and apparatus for separating volatile organic compounds from a stream of process gas. An internal combustion engine drives a plurality of refrigeration systems, an electrical generator and an air compressor. The exhaust of the internal combustion engine drives an inert gas subsystem and a heater for the gas. A water jacket captures waste heat from the internal combustion engine and drives a second heater for the gas and possibly an additional refrigeration system for the supply of chilled water. The refrigeration systems mechanically driven by the internal combustion engine effect the precipitation of volatile organic compounds from the stream of gas.

  4. Finite temperature mechanical instability in disordered lattices

    NASA Astrophysics Data System (ADS)

    Zhang, Leyou; Mao, Xiaoming

    Mechanical instability takes different forms in various ordered and disordered systems, and little is known about how thermal fluctuations affect different classes of mechanical instabilities. We develop an analytic theory involving renormalization of rigidity and coherent potential approximation that can be used to understand finite-temperature mechanical stabilities in various disordered systems. We used this theory to study two disordered lattices: randomly diluted triangular lattice and randomly braced square lattice. These two lattices belong to two different universality classes as they approach mechanical instability at T = 0 . We show that thermal fluctuations stabilize both lattices. In particular, the triangular lattice displays a critical regime in which the shear modulus scales as G ~T 1 / 2 , whereas the square lattice shows G ~T 2 / 3 . We discuss generic scaling laws for finite T mechanical instabilities and relate to experimental systems including jamming and glass transitions.

  5. The application of thermal desorption GC/MS with simultaneous olfactory evaluation for the characterization and quantification of odor compounds from a dairy.

    PubMed

    Rabaud, Nicole E; Ebeler, Susan E; Ashbaugh, Lowell L; Flocchini, Robert G

    2002-08-28

    Few analytical methods exist that combine chemical and sensory analysis of odorous compounds in whole air. Volatile organic compounds were collected by sampling air downwind from a small dairy through sorbent tubes of Tenax TA and Carboxen 569. Samples were analyzed by thermal desorption into a cryotrap and subsequent gas chromatographic separation, followed by simultaneous olfactometry and mass spectrometry. Because compounds are concentrated during sampling, sensory analysis encountered compounds at a concentration 40 times that in air, making this a useful method for identifying trace compounds participating in odor. Twenty odorous and nonodorous compounds were identified and quantified, including straight-chain and aromatic hydrocarbons, chlorinated compounds, alcohols, ketones, aldehydes, and organic acids, at air concentrations of 0.55-320.20 microg/m(3). Compound peaks were characterized by odors ranging from offensive to pleasant, demonstrating the integrative nature of olfaction. This method could be useful in studying many kinds of odors in air.

  6. Intermolecula transfer and elimination of molecular hydrogen in thermal reactions of unsaturated organic compounds

    SciTech Connect

    Suria, Sabartanty

    1995-02-10

    Two reactions which are important to coal liquefaction include intermolecular transfer and the elimination of two hydrogen atoms. We have designed several model reactions to probe the viability of several hydrogen transfer and elimination pathways. This report described studies on these reactions using organic model compounds.

  7. Effect of 'Compound R' on thermal burn and full-depth wound contracture in fuzzy rats.

    PubMed

    Noormohamed, S E; Ray, T

    1998-01-01

    We evaluated the efficacy of Compound R emulsion on wound contraction in fuzzy rats. While the rats were under anesthesia, two mirror-image burn wounds were inflicted on the depilated back skin of each. Wounds were assigned randomly to treatment or placebo (oil), and the wound-scar areas were measured when they healed. A second set of wounds was created by taking two 6 millimeter punch biopsies from each rat and treated with Compound R or placebo. Under anesthesia, areas of the wound were measured on days 0, 5, 8 and on healing. Mean+/-SE areas for the healed burn wounds were: 151+/-24 mm2 for the treated and 102+/-26 mm2 for the placebo side (paired Student's t test, t=4.21, p=0.0015). Areas for Compound R-treated punch biopsy-induced wounds were significantly larger than placebo treated at each time point (p < 0.01). Results from this study show that Compound R impeded wound contraction.

  8. Thermal treatment and leaching of biochar alleviates plant growth inhibition from mobile organic compounds

    PubMed Central

    Sackett, Tara E.; Thomas, Sean C.

    2016-01-01

    Recent meta-analyses of plant responses to biochar boast positive average effects of between 10 and 40%. Plant responses, however, vary greatly across systems, and null or negative biochar effects are increasingly reported. The mechanisms responsible for such responses remain unclear. In a glasshouse experiment we tested the effects of three forestry residue wood biochars, applied at five dosages (0, 5, 10, 20, and 50 t/ha) to a temperate forest drystic cambisol as direct surface applications and as complete soil mixes on the herbaceous pioneers Lolium multiflorum and Trifolium repens. Null and negative effects of biochar on growth were found in most cases. One potential cause for null and negative plant responses to biochar is plant exposure to mobile compounds produced during pyrolysis that leach or evolve following additions of biochars to soil. In a second glasshouse experiment we examined the effects of simple leaching and heating techniques to ameliorate potentially phytotoxic effects of volatile and leachable compounds released from biochar. We used Solid Phase Microextraction (SPME)–gas chromatography–mass spectrometry (GC-MS) to qualitatively describe organic compounds in both biochar (through headspace extraction), and in the water leachates (through direct injection). Convection heating and water leaching of biochar prior to application alleviated growth inhibition. Additionally, growth was inhibited when filtrate from water-leached biochar was applied following germination. SPME-GC-MS detected primarily short-chained carboxylic acids and phenolics in both the leachates and solid chars, with relatively high concentrations of several known phytotoxic compounds including acetic acid, butyric acid, 2,4-di-tert-butylphenol and benzoic acid. We speculate that variable plant responses to phytotoxic organic compounds leached from biochars may largely explain negative plant growth responses and also account for strongly species-specific patterns of plant

  9. Abiotic formation of hydrocarbons and oxygenated compounds during thermal decomposition of iron oxalate

    NASA Technical Reports Server (NTRS)

    McCollom, T. M.; Simoneit, B. R.

    1999-01-01

    The formation of organic compounds during the decomposition of iron oxalate dihydrate (IOD) was investigated as a possible analog for abiotic organic synthesis in geological systems. After heating at 330 degrees C for 2-4 days, IOD decomposed to a mixture of the minerals siderite and magnetite plus gas and non-volatile organic compounds. The organic products included an extremely large variety of compounds, making identification of individual reaction products difficult. However, the non-volatile products were dominated by several homologous series of alkylated cyclic compounds mostly containing a single aromatic ring, including alkylphenols, alkylbenzenes, alkyltetrahydronaphthols, and alkyltetrahydronaphthalenes. Traces of n-alkanols, n-alkanoic acids, n-alkanones, and n-alkanes were also identified. Carbon in the gas phase was predominantly CO2 (+CO?), with lesser amounts of light hydrocarbons to > C6 including all possible branched and normal isomers of the alkanes and alkenes. The organic products were apparently the result of two concurrent reaction processes: (1) condensation of the two-carbon units present in the initial oxalate moiety, and (2) Fischer-Tropsch-type synthesis from CO2 or CO generated during the experiment. Compounds produced by the former process may not be characteristic of synthesis from the single-carbon precursors which predominate in geologic systems, suggesting iron oxalate decomposition may not provide a particularly suitable analog for investigation of abiotic organic synthesis. When water was included in the reaction vessels, CO2 and traces of methane and light hydrocarbon gases were the only carbon products observed (other than siderite), suggesting that the presence of water allowed the system to proceed rapidly towards equilibrium and precluded the formation of metastable organic intermediates.

  10. Thermal treatment and leaching of biochar alleviates plant growth inhibition from mobile organic compounds.

    PubMed

    Gale, Nigel V; Sackett, Tara E; Thomas, Sean C

    2016-01-01

    Recent meta-analyses of plant responses to biochar boast positive average effects of between 10 and 40%. Plant responses, however, vary greatly across systems, and null or negative biochar effects are increasingly reported. The mechanisms responsible for such responses remain unclear. In a glasshouse experiment we tested the effects of three forestry residue wood biochars, applied at five dosages (0, 5, 10, 20, and 50 t/ha) to a temperate forest drystic cambisol as direct surface applications and as complete soil mixes on the herbaceous pioneers Lolium multiflorum and Trifolium repens. Null and negative effects of biochar on growth were found in most cases. One potential cause for null and negative plant responses to biochar is plant exposure to mobile compounds produced during pyrolysis that leach or evolve following additions of biochars to soil. In a second glasshouse experiment we examined the effects of simple leaching and heating techniques to ameliorate potentially phytotoxic effects of volatile and leachable compounds released from biochar. We used Solid Phase Microextraction (SPME)-gas chromatography-mass spectrometry (GC-MS) to qualitatively describe organic compounds in both biochar (through headspace extraction), and in the water leachates (through direct injection). Convection heating and water leaching of biochar prior to application alleviated growth inhibition. Additionally, growth was inhibited when filtrate from water-leached biochar was applied following germination. SPME-GC-MS detected primarily short-chained carboxylic acids and phenolics in both the leachates and solid chars, with relatively high concentrations of several known phytotoxic compounds including acetic acid, butyric acid, 2,4-di-tert-butylphenol and benzoic acid. We speculate that variable plant responses to phytotoxic organic compounds leached from biochars may largely explain negative plant growth responses and also account for strongly species-specific patterns of plant

  11. Thermal preparation effects on the x-ray diffractograms of compounds produced during flue gas desulfurization

    SciTech Connect

    Wertz, D.L.; Burns, K.H.; Keeton, R.W.

    1995-12-31

    The diffractograms of syn-gypsum and of flue gas desulfurization products indicate that CaSO{sub 4} {center_dot} 2H{sub 2}O is converted to other phase(s) when heated to 100{degrees}C. Syn-hannebachite CaSO{sub 3}{center_dot}0.5H{sub 2}O is unaffected by similar thermal treatment. 6 refs., 3 figs.

  12. Thermal Soret Diffusion in the Liquid Phase Epitaxial Growth of Binary Iii-V Compounds

    NASA Astrophysics Data System (ADS)

    Chien, Chung-Ping

    The conditions necessary for stable nucleation and growth in the liquid phase epitaxial growth of GaAs and InP are analytically established and, in the former, experimentally confirmed in this research. A transient thermodynamic transport treatment of supersaturated to undersaturated melts, which includes the coupling between solute and heat transport(thermal Soret diffusion), has been solved in closed form. The thermal Soret diffusion effect has been found to be a very important factor for the stabilization of solute transport. For steady-state LPE growth, the thermal Soret diffusion will give rise to a separation effect that forces the steady -state solute concentration to exceed the equilibrium liquidus concentration at a noninteracting interface. This increased concentration, near the growth interface, can cause localized nonuniformities in the melt which leads to terrace, miniscus -line and/or hillock growth morphologies. When nucleation and growth are initiated at near equilibrium liquidus conditions, at the substrate interface with a temperature gradient, meltback and spontaneous nucleation are minimized. To enhance stable uniform growth, the substrate should be brought into contact with the melt at a very critical time, during melt saturation, when the equilibrium liquidus concentration is reached at the noninteracting interface of the slider. The critical melt saturation time for the transient concentration to reach the liquidus concentration at this interface has been analytically determined and experimentally confirmed. In this analysis, the Soret thermal diffusion coefficient has also been evaluated in terms of the solute and solvent masses and the temperature dependence of the solute diffusion coefficient. The critical time determined in this analysis appears to be in close agreement with the experimental results for LPE GaAs. When near steady-state solute transport is achieved at the initiation of growth on the substrate, i.e., the liquidus solute

  13. Valuable compounds from sewage sludge by thermal hydrolysis and wet oxidation. A review.

    PubMed

    Suárez-Iglesias, Octavio; Urrea, José Luis; Oulego, Paula; Collado, Sergio; Díaz, Mario

    2017-04-15

    Sewage sludge is considered a costly waste, whose benefit has received a lot of attention for decades. In this sense, a variety of promising technologies, such as thermal hydrolysis and wet oxidation, are currently employed. Thermal hydrolysis is used as a pretreatment step ahead of anaerobic digestion processes and wet oxidation is intended for the solubilization and partial oxidation of the sludge. Such processes could be utilized for solubilizing polysaccharides, lipids, fragments of them and phosphorus (thermal hydrolysis) or for generating carboxylic acids (wet oxidation). This article compiles the available information on the production of valuable chemicals by these techniques and comments on their main features. Temperature, reaction duration times and sludge characteristics influence the experimental results significantly, but only the first two variables have been thoroughly studied. For thermal hydrolysis, a rise of temperature led to an increase in the solubilized biomolecules, but also to a greater decomposition of proteins and undesirable reactions of carbohydrates with themselves or with proteins. At constant temperature, the amounts of substances that can be recovered tend to become time independent after several minutes. Diluted and activated sludges seem to be more readily hydrolyzable than the thickened and primary ones. For wet oxidation, the dependence of the production of carboxylic acids with temperature and time is not simple: their concentration can increase, decrease or go through a maximum. At high temperatures, acetic acid is the main carboxylic acid obtained. Concentrated, fermented and secondary sludge seem to be more suitable for yielding higher amounts of acid than diluted, undigested and primary ones.

  14. THE FERROELECTRIC AND STRUCTURAL PROPERTIES OF HAFNIUM OXIDE COMPOUNDS,

    DTIC Science & Technology

    HAFNIUM COMPOUNDS, OXIDES), (* FERROELECTRICITY , HAFNIUM COMPOUNDS), (*CRYSTAL STRUCTURE, HAFNIUM COMPOUNDS), DIELECTRIC PROPERTIES, HYSTERESIS... FERROELECTRIC MATERIALS, SOLID SOLUTIONS, X RAY DIFFRACTION, CRYSTAL LATTICES, LOW TEMPERATURE, CALCIUM COMPOUNDS, STRONTIUM COMPOUNDS, LEAD COMPOUNDS, BARIUM COMPOUNDS

  15. Lattice Symmetries and Thermal Expansion

    DTIC Science & Technology

    1989-03-29

    follows: I = IlkaT where k, is the Boltzmann constant, 7T is Pl.-icks constant, s is a dummy inte- gration variable which parametrizes the "path" x(s...Holt, Rinehart and Winston, 1976, and Referenc- es cited therein. 2. G. Leibfried and W. Ludwig , "Theory of Anharmonic Effects in Crystals", in Solid...State Phy sics. Vol. !2,p 275 (I*11 9 nd W. Ludwig . "Some Aspects of Phonon-Phonon-Interactions", it) Phonons and Pho- non Interactions, ed. T. A

  16. Surfactant-thermal method to prepare two novel two-dimensional Mn-Sb-S compounds for photocatalytic applications

    NASA Astrophysics Data System (ADS)

    Nie, Lina; Xiong, Wei-Wei; Li, Peizhou; Han, Jianyu; Zhang, Guodong; Yin, Shengming; Zhao, Yanli; Xu, Rong; Zhang, Qichun

    2014-12-01

    Two novel two-dimensional crystalline chalcogenidoantimonates, [MnSb2S4(N2H4)2] (1) and [Mn(tepa)Sb6S10] (2) (tepa=tetraethylenepentamine), have been successfully synthesized under surfactant-thermal conditions through using PEG-400 and sodium dodecyl sulfate as reaction media, respectively. In compound 1, [MnS2N4]n2n- species connect [SbS2]nn- chains via vertex-sharing S atoms to form neutral layered frameworks, while in compound 2, 8-membered windows [Sb4S8]n4n-, 24-membered windows [Sb12S24]n12n- and Mn atoms are connected together to form neutral 2D-[MnSb6S10] layers. All Sb atoms in both complexes form [SbшS3]3- trigonal-pyramid by coordinating with three S atoms. The steep UV-vis absorption edges indicate that 1 and 2 have the band gaps of 1.96 eV and 2.12 eV, respectively. Both compound 1 and 2 show active visible-light-driven photocatalytic properties for hydrogen production.

  17. Mechanical, thermal, and physical properties of Mg-Ca compounds in the framework of the modified embedded-atom method.

    PubMed

    Groh, Sébastien

    2015-02-01

    Interatomic potentials for pure Ca and the Mg-Ca binary have been developed in the framework of the second nearest-neighbors modified embedded-atom method (MEAM). The validity and the transferability of the Ca MEAM potential was performed by calculating physical, mechanical, and thermal properties. These properties were compared to experimental data and numerical data obtained from existing Ca potentials, and a good agreement was found. In addition, the dissociation of the edge dislocation into two Shockley partials aligns with the linear elasticity solution. Furthermore, the velocity of an edge dislocation under static and dynamics loading conditions predicted in Ca using the MEAM formalism reproduces the expected behavior of an edge dislocation in fcc crystal structures. The Ca MEAM potential was then coupled to an existing Mg MEAM potential to describe the properties of the Mg-Ca alloys. Heat of formation, structural energy difference, and elastic constants were calculated for several ordered Mg-Ca compounds containing different concentrations of Ca. As expected from first-principle calculations based on DFT, Mg2Ca with the Laves phase C14 was found to be the most stable structure with the lowest heat of formation compared to compounds with other Ca concentrations (Mg3Ca, MgCa, and MgCa3). Moreover, the mechanical stability was recovered for the different tested compounds and is in agreement with first-principle data.

  18. Comparison of two common adsorption materials for thermal desorption gas chromatography - mass spectrometry of biogenic volatile organic compounds.

    PubMed

    Marcillo, Andrea; Jakimovska, Viktorija; Widdig, Anja; Birkemeyer, Claudia

    2017-09-08

    Volatile organic compounds (VOCs) are commonly collected from gaseous samples by adsorption to materials such as the porous polymer Tenax TA. Adsorbed compounds are subsequently released from these materials by thermal desorption (TD) and separated then by gas chromatography (GC) with flame ionization (FID) or mass spectrometry (MS) detection. Tenax TA is known to be particularly suitable for non-polar to semipolar volatiles, however, many volatiles from environmental and biological samples possess a rather polar character. Therefore, we tested if the polymer XAD-2, which so far is widely used to adsorb organic compounds from aqueous and organic solvents, could provide a broader coverage for (semi)polar VOCs during gas-phase sampling. Mixtures of volatile compounds covering a wide range of volatility (bp. 20-256°C) and different chemical classes were introduced by liquid spiking into sorbent tubes with one of the two porous polymers, Tenax TA or XAD-2, and analyzed by TD/GC-MS. At first, an internal standard mixture composed of 17 authentic standards was used to optimize desorption temperature with respect to sorbent degradation and loading time for calibration. Secondly, we tested the detectability of a complex standard mixture composed of 57 volatiles, most of them common constituents of the body odor of mammals. Moreover, the performance of XAD-2 compared with Tenax TA was assessed as limit of quantitation and linearity for the internal standard mixture and 33 compounds from the complex standard mixture. Volatiles were analyzed in a range between 0.01-∼250ng/tube depending on the compound and material. Lower limits of quantitation were between 0.01 and 3 ng±<25% RSD (R(2)>0.9). Interestingly, we found different kinetics for compound adsorption with XAD-2, and a partially better sensitivity in comparison with Tenax TA. For these analytes, XAD-2 might be recommended as an alternative of Tenax TA for TD/GC-MS analysis. Copyright © 2017 Elsevier B.V. All rights

  19. Fabrication and characterization of compound semiconductor devices and their electrical and thermal simulation

    NASA Astrophysics Data System (ADS)

    Mehandru, Rishabh

    Scandium Oxide (Sc2O3) and Magnesium Oxide (MgO) were demonstrated as promising gate dielectrics for GaN-based Metal Oxide Semiconductor High Electron Mobility Transistors (MOSHEMTs) and Metal Oxide Semiconductor Field Effect Transistors (MOSFETs) along with being very good passivation layers for GaN/AlGaN HEMTs. I-V and C-V, G-V measurements were used to characterize the interface between oxide and GaN. Interface state density and breakdown field were extracted from these measurements (experimental data). These results of MOS diodes led to the first demonstration of GaN/AlGaN MOSHEMT using Sc2O3 as gate dielectric. The MOSHEMTs showed ˜40% more saturation drain-source current than that of HEMTs and gate of MOSHEMTs can be biased to +6 V as compared to max +2 V for HEMT. Use of Sc2O3 and MgO as surface passivation layer enhanced RF and microwave performance of these devices. Temperature simulations on bulk GaN power diodes were performed using Finite Element analysis to compare the junction temperature of power diodes packaged with conventional wire bonding and flip-chip bonding technology. Superior heat dissipation was obtained for the flip chip bonded device. Finite difference thermal analysis of 850 nm VCSELs was carried out by writing a code in MATLAB. Thermal characteristics of 1550 nm VCSEL were also studied by using finite element analysis software called FlexPDE. W-based Schottky contacts on GaN are attractive for applications requiring long-term thermal stability, such as combustion gas monitoring. The effect of deposition conditions on the electrical properties of W/Pt/Au Schottky contacts on n-GaN was studied.

  20. Thermal degradation of antioxidant micronutrients in citrus juice: kinetics and newly formed compounds.

    PubMed

    Dhuique-Mayer, Claudie; Tbatou, Manal; Carail, Michel; Caris-Veyrat, Catherine; Dornier, Manuel; Amiot, Marie Josephe

    2007-05-16

    The thermal degradation kinetics of vitamin C, two carotenoids (beta-carotene and beta-cryptoxanthin), and hesperidin, as a function of temperature, were determined for Citrus juice [Citrus sinensis (L.) Osbeck and Citrus clementina Hort. ex Tan]. The influence of dissolved oxygen on the rate of ascorbic acid degradation was also assessed. Analysis of kinetic data suggested a first-order reaction for the degradation of vitamin C and carotenoids. The kinetics parameters Dtheta, z, and Ea have been calculated. Following the Arrhenius relationship, the activation energy of ascorbic acid was 35.9 kJ mol-1 and agreed with the range of literature reported value. The results on vitamin C and carotenoids from citrus juice made it possible to validate the predicting model. Thermal degradation of carotenoids revealed differences in stability among the main provitamin A carotenoids and between these and other carotenoids belonging to the xanthophyll family. The activation energies for the two provitamin A carotenoids were 110 and 156 kJ mol-1 for beta-carotene and beta-cryptoxanthin, respectively. On the other hand, no degradation of hesperidin was observed during thermal treatment. Finally, the vitamin C in citrus juice was not as heat sensitive as expected and the main provitamin A carotenoids present in citrus juice displayed a relative heat stability. The high-performance liquid chromatography-diode array detection-mass spectrometry analysis of degradation products showed that the isomerization of the epoxide function in position 5,6 into a furanoxide function in position 5,8 was a common reaction for several xanthophylls. These findings will help determine optimal processing conditions for minimizing the degradation of important quality factors such as vitamin C and carotenoid in citrus juice.

  1. Thermal and Photochemical Oxidation of Organic Compounds on Model Mineral Dust Particles Exposed to Nitrogen Dioxide

    NASA Astrophysics Data System (ADS)

    Raff, J.; Finlayson-Pitts, B. J.; Szanyi, J.

    2010-12-01

    Alumina is an important component of airborne dust particles as well as of building materials and soils found in the tropospheric boundary layer. While the uptake and reactions of oxides of nitrogen and their photochemistry on alumina have been reported in the past, little is known about the chemistry when organics are also present. Fourier transform infrared (FTIR) spectroscopy was used to study at ~23 °C reactions of NO2 on γ-Al2O3 particles that had been derivatized using 7-octenyltrichlorosilane to form a self-assembled monolayer (SAM). For comparison, the reactions with untreated γ-Al2O3 were also studied. In both cases, the particles were exposed to water vapor prior to NO2 to provide adsorbed water for reaction. As expected, surface-bound HONO, NO2-, and NO3- were formed. Surprisingly, oxidation of the organic by surface-bound nitrogen oxides was observed in the dark, forming organo-nitrogen products identified as nitronates (R2C=NO2-). Oxidation was more rapid under irradiation (λ > 290 nm) and formed organic nitrates and carbonyl compounds and/or peroxy nitrates in addition to the products observed in the dark. Mass spectrometry of the gas phase during irradiation revealed the production of NO, CO2, and CO. These studies provide evidence for oxidation of organic compounds on particles and boundary layer surfaces that are exposed to air containing oxides of nitrogen, as well as new pathways for the formation of nitrogen-containing compounds on these surfaces.

  2. Role of volatile compounds on the thermal evolution of Pluto and Charon

    NASA Astrophysics Data System (ADS)

    Mitri, G.; Tobie, G.; Bellino, G.; Yao, C.; Deschamps, F.; Cadek, O.; Mège, D.

    2015-12-01

    The first images taken by New Horizons suggest that the dwarf planet Pluto and its moon Charon are much more active than previously anticipated, with possible recent resurfacing events. This is unexpected for bodies the sizes of Pluto and Charon several billions after their formation. Radiogenic heating is expected to be rather low at present, and tidal heating due to the interaction between the two companions may have played a role but only during the early stage of the evolution before the system reached dual synchronization (Robuchon and Nimmo, Icarus 2011; Barr and Collins, Icarus 2015). Recent resurfacings may suggests a slow cooling of the interior associated with recent activation of dynamical processes in the interior, possibly helped by the presence of anti-freezing compounds, such as ammonia and methanol, and low-conductivity gas clathrates. In order to determine in which conditions Pluto and Charon may be active several billions after their formation, we investigate the role of anti-freezing compounds (ammonia and methanol) and gas compounds on the formation and evolution of an internal ocean. Using a parameterized model initially developed for Titan (Tobie et al. Icarus, 2005), we model the thermo-chemical evolution of Pluto's and Charon's interior, including the formation of an internal ocean and its subsequent crystallization, the formation/dissociation of gas clathrates and their feedback on the internal cooling rate, by assuming various initial compositions. A particular attention will be paid on the conditions under which convective instabilities may initiate in the outer ice shell, on the coupling between ocean crystallization and surface deformation, and on their consequences for the geological activity of Pluto and Charon.

  3. The influence of thermal and mechanical preparative techniques on the amorphous state of four poorly soluble compounds.

    PubMed

    Patterson, James E; James, Michael B; Forster, Angus H; Lancaster, Robert W; Butler, James M; Rades, Thomas

    2005-09-01

    A number of studies in the literature have reported on the use of different preparative techniques to convert crystalline pharmaceutical compounds into the amorphous form. However, very few direct comparisons of different preparative techniques using the same drugs are available. The purpose of this study was to determine the influence of two techniques: quench cooling and ball milling on four structurally diverse pharmaceutical drugs. Dipyridamole, carbamazepine, glibenclamide, and indomethacin were converted to the amorphous form by (a) quench cooling of the drug melt and (b) ball milling. The chemical purity and physical form of the products was determined using diffractometric, spectroscopic, and thermal analytical techniques. Products were analysed immediately post preparation and after storage under different stability conditions. Quench cooling of the melt resulted in amorphous conversion of all four compounds. However with glibenclamide, quench cooling resulted in unacceptable chemical degradation whereas ball milling of glibenclamide resulted in a change in the keto-enol tautomerism at the aryl amide moiety of this drug. Ball milling resulted in predominantly amorphous products for all compounds except carbamazepine. Ball milling of carbamazepine resulted in a polymorphic transition of the starting material to form III. Physical stability studies showed that irrespective of preparative technique and storage conditions all samples showed at least partial reversion to the crystalline state after storage. Quench cooling of drug melts may be of use as a preparative technique however it can result in chemical degradation. Ball milling may also be of use as a preparative technique however its effectiveness is dependent on the unit cell structure of the compound.

  4. Characterization of thermal desorption with the Deans-switch technique in gas chromatographic analysis of volatile organic compounds.

    PubMed

    Ou-Yang, Chang-Feng; Huang, Ying-Xue; Huang, Ting-Jyun; Chen, Yong-Shen; Wang, Chieh-Heng; Wang, Jia-Lin

    2016-09-02

    This study presents a novel application based on the Deans-switch cutting technique to characterize the thermal-desorption (TD) properties for gas chromatographic (GC) analysis of ambient volatile organic compounds (VOCs). Flash-heating of the sorbent bed at high temperatures to desorb trapped VOCs to GC may easily produce severe asymmetric or tailing GC peaks affecting resolution and sensitivity if care is not taken to optimize the TD conditions. The TD peak without GC separation was first examined for the quality of the TD peak by analyzing a standard gas mixture from C2 to C12 at ppb level. The Deans switch was later applied in two different stages. First, it was used to cut the trailing tail of the TD peak, which, although significantly improved the GC peak symmetry, led to more loss of the higher boiling compounds than the low boiling ones, thus suggesting compound discrimination. Subsequently, the Deans switch was used to dissect the TD peak into six 30s slices in series, and an uneven distribution in composition between the slices were found. A progressive decrease in low boiling compounds and increase in higher boiling ones across the slices indicated severe inhomogeneity in the TD profile. This finding provided a clear evidence to answer the discrimination problem found with the tail cutting approach to improve peak symmetry. Through the use of the innovated slicing method based on the Deans-switch cutting technique, optimization of TD injection for highly resolved, symmetric and non-discriminated GC peaks can now be more quantitatively assessed and guided.

  5. Lattice overview

    SciTech Connect

    Creutz, M.

    1984-01-01

    After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references.

  6. Inelastic neutron scattering, lattice dynamics, and high-pressure phase stability of zircon-structured lanthanide orthophosphates

    SciTech Connect

    Bose, Preyoshi P.; Mittal, R; Chaplot, S L; Loong, C. K.; Boatner, Lynn A

    2010-01-01

    Inelastic neutron-scattering experiments and lattice-dynamical calculations are reported on a series of rareearth orthophosphates RPO4 R=Tm, Er, Ho, and Tb. The experimental phonon spectra for the compounds are in good agreement with our model calculations. The lattice-dynamical model is found useful for the calculation of various thermodynamic properties such as the lattice specific heat, thermal expansion, and equation of state of these compounds. The RPO4 compounds are known to transform to the scheelite body-centered tetragonal, I41 /a or monoclinic phase P21 /n at high pressures. Our calculations show that while the scheelite phase stabilizes at high pressure due to its lower volume, the monoclinic phase may occur as an intermediate phase depending on the ionic size of the R atom. The latter phase is stabilized at higher temperature at high pressure due to its high vibrational entropy. A pressure-temperature phase diagram is proposed.

  7. Charge-lattice interplay in layered cobaltates RBaCo2O5+x

    NASA Astrophysics Data System (ADS)

    Lavrov, A. N.; Kameneva, M. Yu.; Kozeeva, L. P.; Zhdanov, K. R.

    2017-10-01

    X-ray diffraction, electrical resistivity and thermal expansion measurements are used to study the interrelation between the structural, magnetic and electron-transport peculiarities in RBaCo2O5+x (R=Y, Gd) over a wide range of oxygen contents. We find that the anisotropic lattice strain caused by the oxygen chain ordering in these compounds favors the metallic state and is a necessary condition for the coupled insulator-to-metal and spin-state phase transitions to occur. The obtained data point to the key role of the crystal lattice in selecting the preferred spin and orbital states of cobalt ions.

  8. Degradation mechanisms of sulfur and nitrogen containing compounds during thermal stability testing of model fuels

    NASA Technical Reports Server (NTRS)

    Reddy, K. T.; Cernansky, N. P.; Cohen, R. S.

    1987-01-01

    The degradation behavior of n-dodecane (singly or in combination with S- and N-containing dopants) was studied using a modified Jet Fuel Thermal Oxidation Tester facility between 200 and 400 C. The products were analyzed by gas chromatography and mass spectrometry. The soluble products consisted mainly of n-alkanes and 1-alkenes, aldehydes, tetrahydrofuran derivatives, dodecanol and dodecanone isomers, C21-C24 alkane isomers, and dodecylhydroperoxide (ROOH) decomposition products. The major products were always the same, with and without dopants, but their distributions varied considerably. The 3,4-dimercaptotoluene and dibutylsulfide dopants added individually to n-dodecane interferred with the hydrocarbon oxidation at the alkylperoxy radical and the alkylhydroperoxide link, respectively, while the 2,5-dimethylpyrrole dopant inhibited ROOH formation. Pyridine, pyrrole, and dibenzothiophene added individually showed few significant effects.

  9. Degradation mechanisms of sulfur and nitrogen containing compounds during thermal stability testing of model fuels

    NASA Technical Reports Server (NTRS)

    Reddy, K. T.; Cernansky, N. P.; Cohen, R. S.

    1987-01-01

    The degradation behavior of n-dodecane (singly or in combination with S- and N-containing dopants) was studied using a modified Jet Fuel Thermal Oxidation Tester facility between 200 and 400 C. The products were analyzed by gas chromatography and mass spectrometry. The soluble products consisted mainly of n-alkanes and 1-alkenes, aldehydes, tetrahydrofuran derivatives, dodecanol and dodecanone isomers, C21-C24 alkane isomers, and dodecylhydroperoxide (ROOH) decomposition products. The major products were always the same, with and without dopants, but their distributions varied considerably. The 3,4-dimercaptotoluene and dibutylsulfide dopants added individually to n-dodecane interferred with the hydrocarbon oxidation at the alkylperoxy radical and the alkylhydroperoxide link, respectively, while the 2,5-dimethylpyrrole dopant inhibited ROOH formation. Pyridine, pyrrole, and dibenzothiophene added individually showed few significant effects.

  10. Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds.

    PubMed

    Castillo, Amaya; Barea, Guada; Esteruelas, Miguel A.; Lahoz, Fernando J.; LLedós, Agustí; Maseras, Feliu; Modrego, Javier; Oñate, Enrique; Oro, Luis A.; Ruiz, Natividad; Sola, Eduardo

    1999-04-19

    Reaction of the hexahydride complex OsH(6)(P(i)Pr(3))(2) (1) with pyridine-2-thiol leads to the trihydride derivative OsH(3){kappa-N,kappa-S-(2-Spy)}(P(i)Pr(3))(2) (2). The structure of 2 has been determined by X-ray diffraction. The geometry around the osmium atom can be described as a distorted pentagonal bipyramid with the phosphine ligands occupying axial positions. The equatorial plane contains the pyridine-2-thiolato group, attached through a bite angle of 65.7(1) degrees, and the three hydride ligands. The theoretical structure determination of the model complex OsH(3){kappa-N,kappa-S-(2-Spy)}(PH(3))(2) (2a) reveals that the hydride ligands form a triangle with sides of 1.623, 1.714, and 2.873 Å, respectively. A topological analysis of the electron density of 2a indicates that there is no significant electron density connecting the hydrogen atoms of the OsH(3) unit. In solution, the hydride ligands of 2 undergo two different thermally activated site exchange processes, which involve the central hydride with each hydride ligand situated close to the donor atoms of the chelate group. The activation barriers of both processes are similar. Theoretical calculations suggest that the transition states have a cis-hydride-dihydrogen nature. In addition to the thermally activated exchange processes, complex 2 shows quantum exchange coupling between the central hydride and the one situated close to the sulfur atom of the pyridine-2-thiolato group. The reactions of 1 with L-valine and 2-hydroxypyridine afford OsH(3){kappa-N,kappa-O-OC(O)CH[CH(CH(3))(2)]NH(2)}(P(i)Pr(3))(2) (3) and OsH(3){kappa-N,kappa-O-(2-Opy)}(P(i)Pr(3))(2) (4) respectively, which according to their spectroscopic data have a similar structure to that of 2. In solution, the hydride ligands of 3 and 4 also undergo two different thermally activated site exchange processes. However, they do not show quantum exchange coupling. The tetranuclear complexes [(P(i)Pr(3))(2)H(3)Os(&mgr;-biim)M(TFB)](2) [M = Rh

  11. Synthesis, characterization and thermal studies on metal complexes of new azo compounds derived from sulfa drugs

    NASA Astrophysics Data System (ADS)

    Mohamed, Gehad G.; Gad-Elkareem, Mohamed A. M.

    2007-12-01

    Four new azo ligands, L1 and HL2-4, of sulfa drugs have been prepared and characterized. [MX 2(L1)(H 2O) m]· nH 2O; [(MX 2) 2(HL2 or HL3)(H 2O) m]· nH 2O and [M 2X 3(L4)(H 2O)]· nH 2O; M = Co(II), Ni(II) and Cu(II) (X = Cl) and Zn(II) (X = AcO); m = 0-4 and n = 0-3, complexes were prepared. Elemental and thermal analyses (TGA and DTA), IR, solid reflectance spectra, magnetic moment and molar conductance measurements have accomplished characterization of the complexes. The IR data reveal that HL1 and HL2-3 ligands behave as a bidentate neutral ligands while HL4 ligand behaves as a bidentate monoionic ligand. They coordinated to the metal ions via the carbonyl O, enolic sulfonamide sbnd S(O)OH, pyrazole or thiazole N and azo N groups. The molar conductance data reveal that the chelates are non-electrolytes. From the solid reflectance spectra and magnetic moment data, the complexes were found to have octahedral, tetrahedral and square planar geometrical structures. The thermal behaviour of these chelates shows that the water molecules (hydrated and coordinated) and the anions are removed in a successive two steps followed immediately by decomposition of the ligand in the subsequent steps. The activation thermodynamic parameters, such as, E*, Δ H*, Δ S* and Δ G* are calculated from the TG curves applying Coats-Redfern method.

  12. Thermal Stability and Coefficient of Friction of the Diamond Composites with the Titanium Compound Bonding Phase

    NASA Astrophysics Data System (ADS)

    Cygan, S.; Jaworska, L.; Putyra, P.; Ratuszek, W.; Cyboron, J.; Klimczyk, P.

    2017-05-01

    In this paper, processes occurring during heat treatment of the diamond-Ti compound composites without Co addition were investigated and compared with commercial PCD. Three types of materials were prepared. The first material was sintered using the mixture containing diamond and 10 mass% of TiC, the second material was prepared using diamond powder and 10 mass% of Ti-Si-C, and the third composite was sintered using the addition of 10 mass% of TiB2. During the research, it was proved that TiO2 formation contributes to material swelling and WO3 (W is present from the milling process) causes a significant increase in coefficient of friction. TiC and Ti-Si-C bonded materials are very susceptible to this process of oxidation; their hardness drops absolutely after wear test at 600 °C. The diamond composite with TiB2 is the most resistant to oxidation from investigated materials.

  13. Magnetic, electric and thermal properties of La 0.7Ca 0.3Mn 1- xFe xO 3 compounds

    NASA Astrophysics Data System (ADS)

    Rao, G. H.; Sun, J. R.; Kattwinkel, A.; Haupt, L.; Bärner, K.; Schmitt, E.; Gmelin, E.

    1999-09-01

    Magnetization, resistivity and specific heat of La 0.7Ca 0.3Mn 1- xFe xO 3 (0.0⩽ x⩽0.12) are investigated between 77 and 300 K. The substitution of Fe for Mn does not alter the lattice constants and structural symmetry of the parent compound significantly, but results in a reduction of the magnetization, an increase of the resistivity, decreases of the magnetic and metal-insultor transition temperatures. The substitution also introduces inhomogeneities in the compounds. The experimental results indicate that Fe ions exist in the form of trivalent ions in the compounds, acting as trapping centers and thus blocking the site-percolation path of the e g electrons.

  14. Testing and linearity calibration of films of phenol compounds exposed to thermal neutron field for EPR dosimetry.

    PubMed

    Gallo, S; Panzeca, S; Longo, A; Altieri, S; Bentivoglio, A; Dondi, D; Marconi, R P; Protti, N; Zeffiro, A; Marrale, M

    2015-12-01

    This paper reports the preliminary results obtained by Electron Paramagnetic Resonance (EPR) measurements on films of IRGANOX® 1076 phenols with and without low content (5% by weight) of gadolinium oxide (Gd2O3) exposed in the thermal column of the Triga Mark II reactor of LENA (Laboratorio Energia Nucleare Applicata) of Pavia (Italy). Thanks to their size, the phenolic films here presented are good devices for the dosimetry of beams with high dose gradient and which require accurate knowledge of the precise dose delivered. The dependence of EPR signal as function of neutron dose was investigated in the fluence range between 10(11) cm(-2) and 10(14) cm(-2). Linearity of EPR response was found and the signal was compared with that of commercial alanine films. Our analysis showed that gadolinium oxide (5% by weight) can enhance the thermal neutron sensitivity more than 18 times. Irradiated dosimetric films of phenolic compound exhibited EPR signal fading of about 4% after 10 days from irradiation. Copyright © 2015 Elsevier Ltd. All rights reserved.

  15. Outdoor Performance Analysis of a Photovoltaic Thermal (PVT) Collector with Jet Impingement and Compound Parabolic Concentrator (CPC)

    PubMed Central

    Jaaz, Ahed Hameed; Hasan, Husam Abdulrasool; Sopian, Kamaruzzaman; Kadhum, Abdul Amir H.; Gaaz, Tayser Sumer

    2017-01-01

    This paper discusses the effect of jet impingement of water on a photovoltaic thermal (PVT) collector and compound parabolic concentrators (CPC) on electrical efficiency, thermal efficiency and power production of a PVT system. A prototype of a PVT solar water collector installed with a jet impingement and CPC has been designed, fabricated and experimentally investigated. The efficiency of the system can be improved by using jet impingement of water to decrease the temperature of the solar cells. The electrical efficiency and power output are directly correlated with the mass flow rate. The results show that electrical efficiency was improved by 7% when using CPC and jet impingement cooling in a PVT solar collector at 1:00 p.m. (solar irradiance of 1050 W/m2 and an ambient temperature of 33.5 °C). It can also be seen that the power output improved by 36% when using jet impingement cooling with CPC, and 20% without CPC in the photovoltaic (PV) module at 1:30 p.m. The short-circuit current ISC of the PV module experienced an improvement of ~28% when using jet impingement cooling with CPC, and 11.7% without CPC. The output of the PV module was enhanced by 31% when using jet impingement cooling with CPC, and 16% without CPC. PMID:28763048

  16. Outdoor Performance Analysis of a Photovoltaic Thermal (PVT) Collector with Jet Impingement and Compound Parabolic Concentrator (CPC).

    PubMed

    Jaaz, Ahed Hameed; Hasan, Husam Abdulrasool; Sopian, Kamaruzzaman; Kadhum, Abdul Amir H; Gaaz, Tayser Sumer; Al-Amiery, Ahmed A

    2017-08-01

    This paper discusses the effect of jet impingement of water on a photovoltaic thermal (PVT) collector and compound parabolic concentrators (CPC) on electrical efficiency, thermal efficiency and power production of a PVT system. A prototype of a PVT solar water collector installed with a jet impingement and CPC has been designed, fabricated and experimentally investigated. The efficiency of the system can be improved by using jet impingement of water to decrease the temperature of the solar cells. The electrical efficiency and power output are directly correlated with the mass flow rate. The results show that electrical efficiency was improved by 7% when using CPC and jet impingement cooling in a PVT solar collector at 1:00 p.m. (solar irradiance of 1050 W/m² and an ambient temperature of 33.5 °C). It can also be seen that the power output improved by 36% when using jet impingement cooling with CPC, and 20% without CPC in the photovoltaic (PV) module at 1:30 p.m. The short-circuit current ISC of the PV module experienced an improvement of ~28% when using jet impingement cooling with CPC, and 11.7% without CPC. The output of the PV module was enhanced by 31% when using jet impingement cooling with CPC, and 16% without CPC.

  17. Structure, spectroscopic measurement, thermal studies and optical properties of a new hybrid compound of aquapentachloroindoidate(III) complex

    NASA Astrophysics Data System (ADS)

    Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Meroño, Rafael Mendoza; Gadri, Abdellatif; Ammar, Salah; Ben Salah, Abdelhamid; García-Granda, Santiago

    2017-08-01

    A new organic-inorganic complex, bis(4-amine pyridinium) aquapentachloroindoidate(III) (C5H7N2)2[InCl5(H2O)], was synthesized and characterized by single crystal and powder X-ray diffraction, Hirshfeld surface, vibrational spectra, thermal analyses (TGA and DTA) and NMR 13C. Compound crystallizes in triclinic P-1 space group (a = 6.8852(3) Å, b = 11.6914(5) Å, c = 11.9603(6) Å, α = 108.812(4)°, β = 102.028(4)°, γ = 92.835(3)°, Z = 2) with alternation of organic and inorganic layers along the a-axis. The crystal packing was governed by the Nsbnd H⋯Cl and Osbnd H⋯Cl hydrogen bonding interaction between the 4-amine pyridinium cations and the octahedral [InCl5(H2O)] anions, and π-π stacking interactions in which they may be effective in the stabilization of the crystal structure. The optical and photoluminescence properties of the compound were investigated in the solid-state at room temperature.

  18. Identification of Oxidation Compounds of 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine during Thermal Oxidation.

    PubMed

    Zhou, Li; Zhao, Minjie; Bindler, Françoise; Marchioni, Eric

    2015-11-04

    Heat-induced oxidative modification of phosphatidylethanolamine molecular species as potential functional food components was investigated. 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine (SLPE) was chosen as a model. The optimal temperature for hydroperoxide formation was determined by mass spectrometry. The maximal level of formation of this compound was obtained at 125 °C. The structures of nonvolatile organic compounds (non-VOCs) were identified using liquid chromatography-electrospray ionization mass spectrometry combined with an acid treatment. Kinetics of formation of non-VOCs was monitored over time. Results showed that the level of the SLPE precursor rapidly decreased during thermal oxidation and oxygenated products, such as hydroxyl, oxo, or epoxy groups, were formed. The VOCs formed from oxidized SLPE were determined by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry analysis. The result showed that a saturated methyl ketone (2-heptanone) was the most predominant VOC of SLPE. Kinetics indicated that the formation of VOCs was related not only to the decomposition of hydroperoxides but also to the further decomposition of non-VOCs.

  19. Lattice fermions

    NASA Technical Reports Server (NTRS)

    Wilczek, Frank

    1987-01-01

    A simple heuristic proof of the Nielsen-Ninomaya theorem is given. A method is proposed whereby the multiplication of fermion species on a lattice is reduced to the minimal doubling, in any dimension, with retention of appropriate chiral symmetries. Also, it is suggested that use of spatially thinned fermion fields is likely to be a useful and appropriate approximation in QCD - in any case, it is a self-checking one.

  20. Low-Frequency Vibrational Modes of Poly(glycolic acid) and Thermal Expansion of Crystal Lattice Assigned On the Basis of DFT-Spectral Simulation Aided with a Fragment Method.

    PubMed

    Yamamoto, Shigeki; Miyada, Mai; Sato, Harumi; Hoshina, Hiromichi; Ozaki, Yukihiro

    2017-02-09

    Low-frequency vibrational modes of lamellar crystalline poly(glycolic acid) (PGA) were measured on Raman and far-infrared (FIR) spectra. Among the observed bands, an FIR band at ∼70 cm(-1) and a Raman band at 125 cm(-1) showed a gradual lower-frequency shift with increasing temperature from 20 °C to the melting point at ∼230 °C. Their polarization direction was perpendicular to the chain axis of PGA. Both spectra were quantum-mechanically simulated with the aid of a fragment method, the Cartesian-coordinate tensor transfer, which enabled an explicit consideration of molecular interactions between two adjacent polymer chains. Good agreement was achieved between the experiment and theory in both spectra. The temperature-sensitive bands at ∼70 cm(-1) in FIR and at 125 cm(-1) in Raman comprise the out-of-plane C═O bending motion. The temperature-dependent shifts of the low-frequency bands were successfully simulated by the DFT-spectral calculation, exploring that the main origin of the shifts is the thermal expansion of the crystal lattice. This result indicates that the thermally shifted bands may be used as an indicator of the lattice expansion of PGA. Possible changes in intermolecular interactions of PGA under temperature rising were ascribed on the basis of natural bond orbital theory. The steric repulsion between the carbonyl O atom in one chain and the H-C bond in the adjacent chain will be a dominant interaction in the lattice-expanding process, which would cause the observed thermal shifts of the bending modes. Comparisons of the spectral assignment for PGA obtained in this study and that for poly-(R)-3-hydroxybutyrate (PHB) reported by us suggest that crystalline polyesters give vibrational modes composed of out-of-plane bending motion of C═O groups between ∼70 and ∼125 cm(-1), the modes of which are sensitive to the thermal expansion of crystal lattice and its concomitant changes in their intermolecular interactions.

  1. Secondary and compound concentrators for parabolic dish solar thermal power systems

    NASA Technical Reports Server (NTRS)

    Jaffe, L. D.; Poon, P. T.

    1981-01-01

    A secondary optical element may be added to a parabolic dish solar concentrator to increase the geometric concentration ratio attainable at a given intercept factor. This secondary may be a Fresnel lens or a mirror, such as a compound elliptic concentrator or a hyperbolic trumpet. At a fixed intercept factor, higher overall geometric concentration may be obtainable with a long focal length primary and a suitable secondary matched to it. Use of a secondary to increase the geometric concentration ratio is more likely to e worthwhile if the receiver temperature is high and if errors in the primary are large. Folding the optical path with a secondary may reduce cost by locating the receiver and power conversion equipment closer to the ground and by eliminating the heavy structure needed to support this equipment at the primary focus. Promising folded-path configurations include the Ritchey-Chretien and perhaps some three element geometries. Folding the optical path may be most useful in systems that provide process heat.

  2. Thermal degradation kinetics of chlorophyll pigments in virgin olive oils. 1. Compounds of series a.

    PubMed

    Aparicio-Ruiz, Ramón; Mínguez-Mosquera, Maria Isabel; Gandul-Rojas, Beatriz

    2010-05-26

    Virgin olive oils (VOO) collected at three maturation stages were thermodegraded to determine the degradation kinetics of series a chlorophyll pigments. The proposed degradation mechanism involves reactions that alter the structure of the isocyclic ring of pheophytin, originating intermediary products such as pyropheophytin, 13(2)-OH-pheophytin, and 15(1)-OH-lactone-pheophytin, and reactions that affect the porphyrin ring, producing colorless compounds. The marked effect of temperature has been pointed out in these competitive processes with the formation of pyropheophytin and the significantly higher value of its kinetic constant. No significant effect of the oily medium on the reaction mechanisms of pyropheophytin and 15(1)-OH-lactone-pheophytin has been found, comparing kinetic and thermodynamic parameters determined in the three VOO matrices of different pigment contents (high, medium, and low). The reaction mechanism of 13(2)-OH-pheophytin, by contrast, was affected by the medium; the reaction rate was the same for all of the matrices only at the isokinetic temperature (51 degrees C).

  3. Secondary and compound concentrators for parabolic-dish solar-thermal power systems

    SciTech Connect

    Jaffe, L.D.; Poon, P.T.

    1981-04-15

    A secondary optical element may be added to a parabolic dish solar concentrator to increase the geometric concentration ratio attainable at a given intercept factor. This secondary may be a Fresnel lens or a mirror, such as a compound elliptic concentrator or a hyperbolic trumpet. At a fixed intercept factor, higher overall geometric concentration may be obtainable with a long focal length primary and a suitable secondary matched to it. Use of a secondary to increase the geometric concentration ratio is more likely to be worthwhile if the receiver temperature is high and if errors in the primary are large. Folding the optical path with a secondary may reduce cost by locating the receiver and power conversion equipment closer to the ground and by eliminating the heavy structure needed to support this equipment at the primary focus. Promising folded-path configurations include the Ritchey-Chretien and perhaps some three-element geometries. Folding the optical path may be most useful in systems that provide process heat.

  4. Comparative study on microstructure, crystallite size and lattice strain of as-deposited and thermal treatment silver silicon nitride coating on Ti6Al4V alloy

    NASA Astrophysics Data System (ADS)

    Zalilah, Umi; Mahmoodian, R.

    2017-06-01

    Silver silicon nitride coating were deposited on Ti6Al4V alloy using physical vapor deposition magnetron sputtering technique. Field Emission Spectroscopy (FESEM), Electron Dispersive Spectroscopy (EDS) and X-ray diffraction (XRD) were used to characterize as-deposited and after heat treatment of AgSiN coatings in order to understand the morphology, compositions and structure. Meanwhile, in determining the crystallite size and lattice strain, the simplified Williamson-Hall plot method was utilized. The heat treated coated sample shown to reveal granular surface structure, bigger crystallite size and lattice strain as compared to the as-deposited coated sample.

  5. Treatment of malignant melanoma by selective thermal neutron capture therapy using melanoma-seeking compound

    SciTech Connect

    Mishima, Y.; Ichihashi, M.; Tsuji, M.; Hatta, S.; Ueda, M.; Honda, C.; Suzuki, T.

    1989-05-01

    As pigment cells undergo melanoma genesis, accentuated melanogenesis concurrently occurs in principle. Subsequent to the understanding of intrinsic factors controlling both processes, we found our selective melanoma neutron capture therapy (NCT) using 10B-dopa (melanin substrate) analogue, 10B1-p-boronophenylalanine (10B1-BPA), followed by 10B(n, alpha)7Li reaction, induced by essentially harmless thermal neutrons, which releases energy of 2.33 MeV to 14 mu, the diameter of melanoma cells. In vitro/in vivo radiobiological analysis revealed the highly enhanced melanoma killing effect of 10B1-BPA. Chemical and prompt gamma ray spectrometry assays of 10B accumulated within melanoma cells after 10B1-BPA administration in vitro and in vivo show high affinity, e.g., 10B melanoma/blood ratio of 11.5. After successfully eradicating melanoma transplanted into hamsters with NCT, we advanced to preclinical studies using spontaneously occurring melanoma in Duroc pig skin. We cured three melanoma cases, 4.6 to 12 cm in diameter, by single neutron capture treatment. Complete disappearance of melanoma was obtained without substantial side effects. Acute and subacute toxicity as well as pharmacodynamics of 10B1-BPA have been studied in relation to therapeutic dosage requirements. Clinical radiation dosimetry using human phantom has been carried out. Further preclinical studies using human melanoma transplanted into nude mouse have been a useful model for obtaining optimal results for each melanoma type. We recently treated the first human melanoma patient with our NCT, using essentially the method for Duroc pig melanoma, and obtained similar regression time course leading to cure.

  6. Lattice Dynamical Properties and Elastic Constants of the Ternary Chalcopyrite Compounds CuAlS2, CuGaS2, CuInS2, and AgGaS2

    NASA Astrophysics Data System (ADS)

    Kushwaha, A. K.; Khenata, R.; Bouhemadou, A.; Bin-Omran, S.; Haddadi, K.

    2017-02-01

    Lattice dynamics calculations have been performed for ternary chalcopyrite compounds CuAlS2, CuGaS2, CuInS2, and AgGaS2 using the proposed theoretical model. This model is applied to study the zone-centre (GAMMA = 0) phonon frequencies of CuAlS2, CuGaS2, CuInS2, and AgGaS2. The interatomic interactions up to third nearest neighbours were calculated. The calculated zone-centre phonon frequencies are found to be in very good agreement with observed and previous calculated data available in the literature. Single crystal elastic constants and related properties for these materials were also calculated and compared with the available data in the scientific literature.

  7. Lattice Dynamical Properties and Elastic Constants of the Ternary Chalcopyrite Compounds CuAlS2, CuGaS2, CuInS2, and AgGaS2

    NASA Astrophysics Data System (ADS)

    Kushwaha, A. K.; Khenata, R.; Bouhemadou, A.; Bin-Omran, S.; Haddadi, K.

    2017-07-01

    Lattice dynamics calculations have been performed for ternary chalcopyrite compounds CuAlS2, CuGaS2, CuInS2, and AgGaS2 using the proposed theoretical model. This model is applied to study the zone-centre (GAMMA = 0) phonon frequencies of CuAlS2, CuGaS2, CuInS2, and AgGaS2. The interatomic interactions up to third nearest neighbours were calculated. The calculated zone-centre phonon frequencies are found to be in very good agreement with observed and previous calculated data available in the literature. Single crystal elastic constants and related properties for these materials were also calculated and compared with the available data in the scientific literature.

  8. Topological magnon bands in ferromagnetic star lattice

    NASA Astrophysics Data System (ADS)

    Owerre, S. A.

    2017-05-01

    The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.

  9. Topological magnon bands in ferromagnetic star lattice.

    PubMed

    Owerre, S A

    2017-05-10

    The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.

  10. Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compound N a2C o2Te O6

    NASA Astrophysics Data System (ADS)

    Bera, A. K.; Yusuf, S. M.; Kumar, Amit; Ritter, C.

    2017-03-01

    The crystal structure, magnetic ground state, and the temperature-dependent microscopic spin-spin correlations of the frustrated honeycomb lattice antiferromagnet N a2C o2Te O6 have been investigated by powder neutron diffraction. A long-range antiferromagnetic (AFM) ordering has been found below TN˜24.8 K . The magnetic ground state, determined to be zigzag antiferromagnetic and characterized by a propagation vector k =(1 /2 0 0 ) , occurs due to the competing exchange interactions up to third-nearest neighbors within the honeycomb lattice. The exceptional existence of a limited magnetic correlation length along the c axis (perpendicular to the honeycomb layers in the a b planes) has been found even at 1.8 K, well below the TN˜24.8 K . The observed limited correlation along the c axis is explained by the disorder distribution of the Na ions within the intermediate layers between honeycomb planes. The reduced ordered moments mCo (1 )=2.77 (3 ) μB/C o2 + and mCo (2 )=2.45 (2 ) μB/C o2 + at 1.8 K reflect the persistence of spin fluctuations in the ordered state. Above TN˜24.8 K , the presence of short-range magnetic correlations, manifested by broad diffuse magnetic peaks in the diffraction patterns, has been found. Reverse Monte Carlo analysis of the experimental diffuse magnetic scattering data reveals that the spin correlations are mainly confined within the two-dimensional honeycomb layers (a b plane) with a correlation length of ˜12 Å at 25 K. The nature of the spin arrangements is found to be similar in both the short-range and long-range ordered magnetic states. This implies that the short-range correlation grows with decreasing temperature and leads to the zigzag AFM ordering at T ≤TN . The present study provides a comprehensive picture of the magnetic correlations over the temperature range above and below the TN and their relation to the crystal structure. The role of intermediate soft Na layers on the magnetic coupling between honeycomb planes is

  11. Thermal transformation of quaternary compounds in NaF-CaF{sub 2}-AlF{sub 3} system

    SciTech Connect

    Zaitseva, Julia N.; Yakimov, Igor S.; Kirik, Sergei D.

    2009-08-15

    Details of quaternary compounds formation in the system NaF-CaF{sub 2}-AlF{sub 3} are specified. To achieve this aim, the samples of phases NaCaAlF{sub 6} and Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14} have been obtained by high-temperature solid-phase synthesis. Their thermal behavior when heated up to 800 deg. C has been studied using the methods of high-temperature X-ray diffraction (XRD) and thermal analysis (TA). The system under consideration can be regarded as a quasibinary section CaF{sub 2}-NaAlF{sub 4}, where at T=745-750 deg. C invariant equilibrium is implemented with the phases CaF{sub 2}-NaCaAlF{sub 6}-Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14}-(liquid melt)-(NaAlF{sub 4}). The peculiarity of the equilibrium is NaAlF{sub 4} metastability at normal pressure. Below the equilibrium temperature the quaternary phase Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14} is stable and NaCaAlF{sub 6} above this temperature. The phase NaCaAlF{sub 6} fixed by rapid quenching from high temperatures and when heated up to 640 deg. C decomposes, yielding Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14}. Further heating in vacuum at temperature up to 740 deg. C results in decomposition of Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14} into CaF{sub 2} and Na{sub 3}AlF{sub 6}. The expected reverse transformation of Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14} into NaCaAlF{sub 6} has not been observed under experimental conditions. Transformations in bulk samples reveal direct and reverse transformation of quaternary phases. Synopsis: Thermal transformation of the quaternary compounds in system (NaF-CaF{sub 2}-AlF{sub 3}) was investigated using high-temperature X-ray diffraction (XRD) and thermal analysis (TA). In the system the invariant equilibrium is implemented with the phases CaF{sub 2}-NaCaAlF{sub 6}-Na{sub 2}Ca{sub 3}Al{sub 2}F{sub 14}-(liquid melt)-(NaAlF{sub 4}) at T=745-750 deg. C. - Graphical Abstract: The paper concerns of a small piece of the ternary system (NaF-CaF{sub 2}-AlF{sub 3}) which is very important for

  12. Determination of off-flavor compounds, 2-methylisoborneol and geosmin, in salmon fillets using stir bar sorptive extraction–thermal desorption coupled with gas chromatography–mass spectrometry

    USDA-ARS?s Scientific Manuscript database

    A sensitive and solvent-less method for the determination of musty and earthy off-flavor compounds, 2-methylisoborneol (MIB) and geosmin (GSM), in salmon tissue was developed using stir bar sorptive extraction -thermal desorption coupled with gas chromatography -mass spectrometry (SBSE -TD -GCMS). M...

  13. Low-dimensional compounds containing cyano groups. XIV. Crystal structure, spectroscopic, thermal and magnetic properties of [CuL {sub 2}][Pt(China){sub 4}] complexes (L=ethylenediamine or N,N-dimethylethylenediamine)

    SciTech Connect

    Potocnak, Ivan . E-mail: ivan.potocnak@upjs.sk; Vavra, Martin; Cizmar, Erik; Tibenska, Katarina; Orendacova, Alzbeta; Steinborn, Dirk; Wagner, Christoph; Dusek, Michal; Fejfarova, Karla; Schmidt, Harry; Muller, Thomas; Orendac, Martin; Feher, Alexander

    2006-07-15

    Violet crystals of [Cu(en){sub 2}][Pt(China){sub 4}] and blue crystals of [Cu(dmen){sub 2}][Pt(China){sub 4}] were crystallized from the water-methanol solution containing CuCl{sub 2}.2H{sub 2}O, ethylenediamine (en) or N,N-dimethylethylenediamine (dmen) and K{sub 2}[Pt(China){sub 4}].3H{sub 2}O. Both compounds were characterized using elemental analysis, infrared and UV-VIS spectroscopy, magnetic measurements, specific heat measurements and thermal analysis. X-ray structure analysis revealed chain-like structure in both compounds. The covalent chains are built of Cu(II) ions linked by [Pt(China){sub 4}]{sup 2-} anions in the [111] and [101] direction, respectively. The Cu(II) atoms are hexacoordinated by four nitrogen atoms in the equatorial plane from two molecules of bidentate ligands L with average Cu-N distance of 2.022(2) and 2.049(4) A, respectively. Axial positions are occupied by two nitrogen atoms from bridging [Pt(China){sub 4}]{sup 2-} anions at longer Cu-N distance of 2.537(2) and 2.600(5) A, respectively. Both materials are characterized by the presence of weak antiferromagnetic exchange coupling. Despite the one-dimensional (1D) character of the structure, the analysis of magnetic properties and specific heat at very low temperatures shows that [Cu(en){sub 2}][Pt(China){sub 4}] behaves as two-dimensional (2D) spatially anisotropic square lattice Heisenberg magnet, while more pronounced influence of interlayer coupling is observed in [Cu(dmen){sub 2}][Pt(China){sub 4}]. - Graphical abstract: Chain-like structure in [Cu(en){sub 2}][Pt(China){sub 4}] (R=H) and [Cu(dmen){sub 2}][Pt(China){sub 4}] (R=CH{sub 3}) compounds.

  14. Magnetic structure of the antiferromagnetic Kondo lattice compounds CeRhAl4Si2 and CeIrAl4Si2

    SciTech Connect

    Ghimire, N. J.; Calder, S.; Janoschek, M.; Bauer, E. D.

    2015-06-01

    In this article, we have investigated the magnetic ground state of the antiferromagnetic Kondo-lattice compounds CeMAl4Si2(M = Rh, Ir) using neutron powder diffraction. Although both of these compounds show two magnetic transitions TN1 and TN2 in the bulk properties measurements, evidence for magnetic long-range order was only found below the lower transition TN2. Analysis of the diffraction profiles reveals a commensurate antiferromagnetic structure with a propagation vector k = (0, 0, 1/2). The magnetic moment in the ordered state of CeRhAl4Si2 and CeIrAl4Si2 were determined to be 1.14(2) and 1.41(3) μB/Ce, respectively, and are parallel to the crystallographic c-axis in agreement with magnetic susceptibility measurements.

  15. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: Discrete gap breathers in a two-dimensional diatomic face-centered square lattice

    NASA Astrophysics Data System (ADS)

    Lü, Bin-Bin; Tian, Qiang

    2009-10-01

    In this paper we study the existence and stability of two-dimensional discrete gap breathers in a two-dimensional diatomic face-centered square lattice consisting of alternating light and heavy atoms, with on-site potential and coupling potential. This study is focused on two-dimensional breathers with their frequency in the gap that separates the acoustic and optical bands of the phonon spectrum. We demonstrate the possibility of the existence of two-dimensional gap breathers by using a numerical method. Six types of two-dimensional gap breathers are obtained, i.e., symmetric, mirror-symmetric and asymmetric, whether the center of the breather is on a light or a heavy atom. The difference between one-dimensional discrete gap breathers and two-dimensional discrete gap breathers is also discussed. We use Aubry's theory to analyze the stability of discrete gap breathers in the two-dimensional diatomic face-centered square lattice.

  16. An Unusually Delocalized Mixed-Valence State of a Cyanidometal-Bridged Compound Induced by Thermal Electron Transfer.

    PubMed

    Ma, Xiao; Lin, Chen-Sheng; Zhu, Xiao-Quan; Hu, Sheng-Min; Sheng, Tian-Lu; Wu, Xin-Tao

    2017-02-01

    The heterometallic complexes trans-[Cp(dppe)FeNCRu(o-bpy)CNFe(dppe)Cp][PF6 ]n (1[PF6 ]n , n=2, 3, 4; o-bpy=1,2-bis(2,2'-bipyridyl-6-yl)ethane, dppe=1,2-bis(diphenylphosphino)ethane, Cp=1,3-cyclopentadiene) in three distinct states have been synthesized and fully characterized. 1(3+) [PF6 ]3 and 1(4+) [PF6 ]4 are the one- and two-electron oxidation products of 1(2+) [PF6 ]2 , respectively. The investigated results suggest that 1[PF6 ]3 is a Class II mixed valence compound. 1[PF6 ]4 after a thermal treatment at 400 K shows an unusually delocalized mixed valence state of [Fe(III) -NC-Ru(III) -CN-Fe(II) ], which is induced by electron transfer from the central Ru(II) to the terminal Fe(III) in 1[PF6 ]4 , which was confirmed by IR spectroscopy, magnetic data, and EPR and Mössbauer spectroscopy.

  17. Performance of a high flow rate, thermally extractable multicapillary denuder for atmospheric semivolatile organic compound concentration measurement.

    PubMed

    Rowe, Mark D; Perlinger, Judith A

    2010-03-15

    A high flow rate (300 L min(-1)) multicapillary denuder was designed to collect trace atmospheric semivolatile organic compounds (SOCs). The denuder is coated with a reusable, polydimethylsiloxane stationary phase as a nonselective absorbent for SOCs. A solvent-free thermal desorption method was developed, including sample cleanup, that is selective for nonpolar SOCs, and has low consumables cost per sample. The entire sample is transferred into the gas chromatograph to minimize the sampling time required to collect detectable analyte mass. Trace concentrations (0.1-100 pg m(-3)) of polychlorinated biphenyls and hexachlorobenzene were measured in the atmosphere near Lake Superior in sample times of 3.2-6.2 h. Overall method precision was determined using field duplicates and compared to the conventional high-volume sampler method. Method precision (coefficient of variation) of 16% was found for the high-flow denuder compared to 21% for the high-volume method. The relative difference between the two methods was 25%, with the high-flow denuder method giving generally lower concentrations. The high-flow denuder is an alternative to high-volume or passive samplers when it is desirable to separate gaseous from particle-associated SOCs upstream of a filter. The method is advantageous for studies that require high temporal resolution.

  18. Thermal and mechanochemical self-propagating degradation of chloro-organic compounds: The case of hexachlorobenzene over calcium hydride

    SciTech Connect

    Cao, G.; Orru, R.; Sannia, M.; Doppiu, S.; Monagheddu, M.; Cocco, G.

    1999-09-01

    The authors report on the highly exothermic solid-state reaction between hexachlorobenzene and calcium hydride. Once ignited by a thermal spike, the reaction displays a self-sustaining character in the CaH{sub 2}/C{sub 6}Cl{sub 6} molar ratio of 3:18. The high temperatures reached, i.e., 2550--2900 K, ensure a complete breakdown of the aromatic molecule and of undesired chloro-organic congeners, with only inorganic halide salts being found among the end-products. Combustive-like reactions were also observed when reactant powders were subjected to intensive mechanical treatment by ball milling. The combustive range of mechanically driven processes falls within that found in the true self-sustaining regime even if the activation and the extinction of the reaction were ruled by completely different mechanisms. A neat correlation was worked out relating the temperatures at the combustion front to the total heat evolved in the reaction carried out in the mechanochemical mode. The same end-products were also found. The practical exploitation of a self-sustaining methodology for the disposal of hazardous organochlorine compounds seems feasible.

  19. Pyrolysis reaction networks for lignin model compounds: unraveling thermal deconstruction of β-O-4 and α-O-4 compounds

    SciTech Connect

    Choi, Yong S.; Singh, Rahul; Zhang, Jing; Balasubramanian, Ganesh; Sturgeon, Matthew R.; Katahira, Rui; Chupka, Gina; Beckham, Gregg T.; Shanks, Brent H.

    2016-01-01

    Although lignin is one of the main components of biomass, its pyrolysis chemistry is not well understood due to complex heterogeneity. To gain insights into this chemistry, the pyrolysis of seven lignin model compounds (five ..beta..-O-4 and two ..alpha..-O-4 linked molecules) was investigated in a micropyrolyzer connected to GC-MS/FID. According to quantitative product mole balance for the reaction networks, concerted retro-ene fragmentation and homolytic dissociation were strongly suggested as the initial reaction step for ..beta..-O-4 compounds and ..alpha..-O-4 compounds, respectively. The difference in reaction pathway between compounds with different linkages was believed to result from thermodynamics of the radical initiation. The rate constants for the different reaction pathways were predicted from ab initio density functional theory calculations and pre-exponential literature values. The computational findings were consistent with the experiment results, further supporting the different pyrolysis mechanisms for the ..beta..-ether linked and ..alpha..-ether linked compounds. A combination of the two pathways from the dimeric model compounds was able to describe qualitatively the pyrolysis of a trimeric lignin model compound containing both ..beta..-O-4 and ..alpha..-O-4 linkages.

  20. The crystal structure and thermal expansion of the perovskite-type Nd0.75Sm0.25GaO3: powder diffraction and lattice dynamical studies

    NASA Astrophysics Data System (ADS)

    Senyshyn, A.; Oganov, A. R.; Vasylechko, L.; Ehrenberg, H.; Bismayer, U.; Berkowski, M.; Matkovskii, A.

    2004-01-01

    The structure of Nd0.75Sm0.25GaO3 was studied by high-resolution powder diffraction methods using conventional x-ray and synchrotron radiation in the temperature range 85-1173 K. The GdFeO3 structure type was confirmed for Nd0.75Sm0.25GaO3 in the temperature region investigated and no structural transitions were observed. The cell parameters show a monotonic and anisotropic increase with temperature. The interatomic potential was fitted using the GULP code. Using this potential, a self-consistent approximation following the Debye model was constructed from the elastic constants of the crystals. The total phonon DOS, its projections onto atomic species, heat capacity Cv, Grüneisen parameter ggr and thermal expansion coefficient agr were considered in the framework of quasiharmonic lattice dynamics and the Debye model. The shape of the phonon DOS calculated from lattice dynamics differs significantly from the respected Debye DOS. The rare earth, gallium and oxygen atoms dominate in different frequency regions of the phonon spectrum. The heat capacity is well reproduced by the Debye model below 100 K, where acoustic phonons play an important role and above 800 K when the classical limit is reached. Predicted values of Grüneisen parameter and thermal expansion coefficients in the frame of the Debye model are {\\sim } 35% too low. Therefore, the thermal properties of Nd0.75Sm0.25GaO3 cannot be explained by acoustic phonons only and hence, Nd0.75Sm0.25GaO3 cannot be described perfectly as a Debye-like solid with respect to its thermodynamic properties.

  1. Influence of nanoparticle addition on the formation and growth of intermetallic compounds (IMCs) in Cu/Sn–Ag–Cu/Cu solder joint during different thermal conditions

    PubMed Central

    Ting Tan, Ai; Wen Tan, Ai; Yusof, Farazila

    2015-01-01

    Nanocomposite lead-free solders are gaining prominence as replacements for conventional lead-free solders such as Sn–Ag–Cu solder in the electronic packaging industry. They are fabricated by adding nanoparticles such as metallic and ceramic particles into conventional lead-free solder. It is reported that the addition of such nanoparticles could strengthen the solder matrix, refine the intermetallic compounds (IMCs) formed and suppress the growth of IMCs when the joint is subjected to different thermal conditions such as thermal aging and thermal cycling. In this paper, we first review the fundamental studies on the formation and growth of IMCs in lead-free solder joints. Subsequently, we discuss the effect of the addition of nanoparticles on IMC formation and their growth under several thermal conditions. Finally, an outlook on the future growth of research in the fabrication of nanocomposite solder is provided. PMID:27877786

  2. Influence of nanoparticle addition on the formation and growth of intermetallic compounds (IMCs) in Cu/Sn-Ag-Cu/Cu solder joint during different thermal conditions.

    PubMed

    Ting Tan, Ai; Wen Tan, Ai; Yusof, Farazila

    2015-06-01

    Nanocomposite lead-free solders are gaining prominence as replacements for conventional lead-free solders such as Sn-Ag-Cu solder in the electronic packaging industry. They are fabricated by adding nanoparticles such as metallic and ceramic particles into conventional lead-free solder. It is reported that the addition of such nanoparticles could strengthen the solder matrix, refine the intermetallic compounds (IMCs) formed and suppress the growth of IMCs when the joint is subjected to different thermal conditions such as thermal aging and thermal cycling. In this paper, we first review the fundamental studies on the formation and growth of IMCs in lead-free solder joints. Subsequently, we discuss the effect of the addition of nanoparticles on IMC formation and their growth under several thermal conditions. Finally, an outlook on the future growth of research in the fabrication of nanocomposite solder is provided.

  3. Chaos in the honeycomb optical-lattice unit cell

    NASA Astrophysics Data System (ADS)

    Porter, Max D.; Reichl, L. E.

    2016-01-01

    Natural and artificial honeycomb lattices are of great interest because the band structure of these lattices, if properly constructed, contains a Dirac point. Such lattices occur naturally in the form of graphene and carbon nanotubes. They have been created in the laboratory in the form of semiconductor 2DEGs, optical lattices, and photonic crystals. We show that, over a wide energy range, gases (of electrons, atoms, or photons) that propagate through these lattices are Lorentz gases and the corresponding classical dynamics is chaotic. Thus honeycomb lattices are also of interest for understanding eigenstate thermalization and the conductor-insulator transition due to dynamic Anderson localization.

  4. Geometrical phase transitions on hierarchical lattices and universality

    NASA Astrophysics Data System (ADS)

    Hauser, P. R.; Saxena, V. K.

    1986-12-01

    In order to examine the validity of the principle of universality for phase transitions on hierarchical lattices, we have studied percolation on a variety of hierarchical lattices, within exact position-space renormalization-group schemes. It is observed that the percolation critical exponent νp strongly depends on the topology of the lattices, even for lattices with the same intrinsic dimensions and connectivities. These results support some recent similar results on thermal phase transitions on hierarchical lattices and point out the possible violation of universality in phase transitions on hierarchical lattices.

  5. Synthesis, structural investigation, thermal decomposition mechanism and sensitivity properties of an energetic compound [Cd(DAT)(6)](ClO(4))(2) (DAT=1,5-diaminotetrazole).

    PubMed

    Cui, Yan; Zhang, Jianguo; Zhang, Tonglai; Yang, Li; Zhang, Jin; Hu, Xiaochun

    2008-12-15

    An energetic coordination compound [Cd(DAT)(6)](ClO(4))(2) has been synthesized by using 1,5-diaminotetrazole (DAT) as ligand and its structure has been characterized by applying X-ray single crystal diffraction, elemental analysis and FT-IR spectroscopy. The central cadmium(II) cation is coordinated by six N atoms from six DAT molecules to form a six-coordinated and distorted octahedral structure. Di-dimension layer structure was formed and the layers were linked together by the extensive intermolecular hydrogen bonds between DAT ligands and ClO(4)(-) anions. Thermal decomposition mechanism of the title compound was predicted based on DSC, TG-DTG and FT-IR analyses results. The kinetic parameters of the first exothermic process of the title compound were studied by applying the Kissinger's and Ozawa-Doyle's methods. Sensitivity tests reveal that the title compound has sensitive nature.

  6. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: Crystal structure and magnetic properties of Nd(Mn1-xFex)2Si2 compounds

    NASA Astrophysics Data System (ADS)

    Chen, Ye-Qing; Luo, Jun; Liang, Jing-Kui; Li, Jing-Bo; Rao, Guang-Hui

    2009-11-01

    X-ray powder diffraction, resistivity and magnetization studies have been performed on polycrystalline Nd(FexMn1-x)2Si2 (0 <= x <= 1) compounds which crystallize in a ThCr2Si2-type structure with the space group I4/mmm. The field-cooled temperature dependence of the magnetization curves shows that, at low temperatures, NdFe2Si2 is antiferromagnetic, while the other compounds show ferromagnetic behaviour. The substitution of Fe for Mn leads to a decrease in lattice parameters a, c and unit-cell volume V. The Curie temperature of the compounds first increases, reaches a maximum around x = 0.7, then decreases with Fe content. However, the saturation magnetization decreases monotonically with increasing Fe content. This Fe concentration dependent magnetization of Nd(FexMn1-x)2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe. The temperature's square dependence on electrical resistivity indicates that the curve of Nd(Fe0.6Mn0.4)2Si2 has a quasi-linear character above its Curie temperature, which is typical of simple metals.

  7. Antiferromagnetic Kondo lattice in the layered compound CePd1–xBi₂ and comparison to the superconductor LaPd1–xBi₂

    DOE PAGES

    Han, Fei; Wan, Xiangang; Phelan, Daniel; ...

    2015-07-13

    The layered compound CePd1–xBi₂ with the tetragonal ZrCuSi₂-type structure was obtained from excess Bi flux. Magnetic susceptibility data of CePd1–xBi₂ show an antiferromagnetic ordering below 6 K and are anisotropic along the c axis and the ab plane. The anisotropy is attributed to crystal-electric-field (CEF) effects and a CEF model which is able to describe the susceptibility data is given. An enhanced Sommerfeld coefficient γ of 0.191 J mol Ce⁻¹ K⁻² obtained from specific-heat measurement suggests a moderate Kondo effect in CePd1–xBi₂. Other than the antiferromagnetic peak at 6 K, the resistivity curve shows a shoulderlike behavior around 75 Kmore » which could be attributed to the interplay between Kondo and CEF effects. Magnetoresistance and Hall-effect measurements suggest that the interplay reconstructs the Fermi-surface topology of CePd1–xBi₂ around 75 K. Electronic structure calculations reveal that the Pd vacancies are important to the magnetic structure and enhance the CEF effects which quench the orbital moment of Ce at low temperatures.« less

  8. Antiferromagnetic Kondo lattice in the layered compound CePd1-xBi2 and comparison to the superconductor LaPd1-xBi2

    DOE PAGES

    Han, Fei; Wan, Xiangang; Phelan, Daniel; ...

    2015-07-13

    ZrCuSi2-type CePd1-xBi2 crystals were obtained from excess Bi flux. Magnetic susceptibility measurements reveal that CePd1-xBi2 is a highly anisotropic antiferromagnet with transition temperature at 6 K, and a magnetic-field-induced metamagnetic transition at 5 T. An enhanced Sommerfeld coefficient of γ of 0.199 J-mol-Ce-1K-2 obtained from specific heat measurements suggests a moderate Kondo effect in CePd1-xBi2. In addition to the antiferromagnetic peak the resistivity curve shows a shoulder-like behavior which could be attributed to the presence of Kondo effect and crystal-electric-field effects in this compound. Magnetoresistance and Hall effect measurements suggest an interplay between Kondo and crystal-electric-field effects which reconstructs themore » Fermi surface topology of CePd1-xBi2 around 75 K. Electronic structure calculations reveal the Pd vacancies are important to the magnetic structure and enhance the crystal-electric-field effects which quench the orbital moment of Ce at low temperatures.« less

  9. Thermal, Microchannel, and Immersed Boundary Extension Validation for the Lattice Boltzmann Method: Report 2 in Discrete Nano Scale Mechanics and Simulations Series

    DTIC Science & Technology

    2017-07-01

    total torque on the object is given by Equation 14. Note that the torque acts in the third dimension, and is not present in the 2- dimentional lattice...is given by ERDC TR-14-6; Report 2 9 ( )o s s cmI m X X  2   (15) From the object’s torque and moment of inertia, the angular...velocity profile corresponding to Kn = 0.4. ERDC TR-14-6; Report 2 30 5 Summary This report demonstrated the validity of various physical extensions

  10. Submicron magnetite grains and carbon compounds in Martian meteorite ALH84001: inorganic, abiotic formation by shock and thermal metamorphism.

    PubMed

    Treiman, Allan H

    2003-01-01

    Purported biogenic features of the ALH84001 Martian meteorite (the carbonate globules, their submicron magnetite grains, and organic matter) have reasonable inorganic origins, and a comprehensive hypothesis is offered here. The carbonate globules were deposited from hydrothermal water, without biological mediation. Thereafter, ALH84001 was affected by an impact shock event, which raised its temperature nearly instantaneously to 500-700K, and induced iron-rich carbonate in the globules to decompose to magnetite and other minerals. The rapidity of the temperature increase caused magnetite grains to nucleate in abundance; hence individual crystals were very small. Nucleation and growth of magnetite crystals were fastest along edges and faces of the precursor carbonate grains, forcing the magnetite grains to be platy or elongated, including the "truncated hexa-octahedra" shape. ALH84001 had formed at some depth within Mars where the lithostatic pressure was significantly above that of Mars' surface. Also, because the rock was at depth, the impact heat dissipated slowly. During this interval, magnetite crystals approached chemical equilibria with surrounding minerals and gas. Their composition, nearly pure Fe(3)O(4), reflects those of equilibria; elements that substitute into magnetite are either absent from iron-rich carbonate (e.g., Ti, Al, Cr), or partitioned into other minerals during magnetite formation (Mg, Mn). Many microstructural imperfections in the magnetite grains would have annealed out as the rock cooled. In this post-shock thermal regime, carbon-bearing gas from the decomposition of iron carbonates reacted with water in the rock (or from its surroundings) to produce organic matter via Fischer-Tropschlike reactions. Formation of such organic compounds like polycyclic aromatic hydrocarbons would have been catalyzed by the magnetite (formation of graphite, the thermochemically stable phase, would be kinetically hindered).

  11. Quantum lattice model solver HΦ

    NASA Astrophysics Data System (ADS)

    Kawamura, Mitsuaki; Yoshimi, Kazuyoshi; Misawa, Takahiro; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki

    2017-08-01

    HΦ [aitch-phi ] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, HΦ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, HΦ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of HΦ. We also show the benchmark results of HΦ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).

  12. First principles study of structural, electronic, mechanical and thermal properties of A15 intermetallic compounds Ti3X (X=Au, Pt, Ir)

    NASA Astrophysics Data System (ADS)

    Rajagopalan, M.; Rajiv Gandhi, R.

    2012-12-01

    The structural, electronic, elastic, mechanical and thermal properties of Ti3Au, Ti3Pt and Ti3Ir intermetallic compounds crystallizing in A15 structure have been studied using density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Elastic properties such as Young's modulus (E), rigidity modulus (G), bulk modulus (B), Poisson's ratio (σ) and elastic anisotropic factor (A) have been calculated. From the present study it is noted that Ti3Ir is the hardest compound among the three materials studied due to its larger bulk modulus. Also, it is more ductile in nature.

  13. Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit

    SciTech Connect

    Hansen, T. C.; Falenty, A.; Kuhs, W. F.

    2016-02-07

    The lattice constants of hydrogenated and deuterated CH{sub 4}-, CO{sub 2}-, Xe- (clathrate structure type I) and N{sub 2}-hydrates (clathrate structure type II) from 10 K up to the stability limit were established in neutron- and synchrotron diffraction experiments and were used to derive the related thermal expansivities. The following results emerge from this analysis: (1) The differences of expansivities of structure type I and II hydrates are fairly small. (2) Despite the larger guest-size of CO{sub 2} as compared to methane, CO{sub 2}-hydrate has the smaller lattice constants at low temperatures, which is ascribed to the larger attractive guest-host interaction of the CO{sub 2}-water system. (3) The expansivity of CO{sub 2}-hydrate is larger than for CH{sub 4}-hydrate which leads to larger lattice constants for the former at temperatures above ∼150 K; this is likely due to the higher motional degrees of freedom of the CO{sub 2} guest molecules. (4) The cage occupancies of Xe- and CO{sub 2}-hydrates affect significantly the lattice constants. (5) Similar to ice Ih, the deuterated compounds have generally slightly larger lattice constants which can be ascribed to the somewhat weaker H-bonding. (6) Compared to ice Ih, the high temperature expansivities are about 50% larger; in contrast to ice Ih and the empty hydrate, there is no negative thermal expansion at low temperature. (7) A comparison of the experimental results with lattice dynamical work, with models based on an Einstein oscillator model, and results from inelastic neutron scattering suggest that the contribution of the guest atoms’ vibrational energy to thermal expansion is important, most prominently for CO{sub 2}- and Xe-hydrates.

  14. The features of thermal properties and CEF-influence in intermediate valence compound CeB4 at the temperatures of 2-300 K

    NASA Astrophysics Data System (ADS)

    Novikov, V. V.; Mitroshenkov, N. V.; Matovnikov, A. V.; Kornev, B. I.; Koltsov, V. B.

    2017-02-01

    Heat capacity and lattice parameters of cerium tetraboride were experimentally determined at 2 - 300 K. An anomalously large contribution of free electrons to the heat capacity was influenced by Fermi liquid state in the cerium boride. The parameters of Einstein and Debye contributions to CeB4 heat capacity, as well as free electron gas contribution and Schottky heat capacity have been determined. A negative thermal expansion (NTE) of CeB4 was found (5-25 K). We were not able to explain the NTE by the influence of intermediate valence of cerium ions. The NTE was attributed to the influence of the crystal electric field (CEF) on Ce3+ ions.

  15. Reversible bulk-phase change of anthroyl compounds for photopatterning based on photodimerization in the molten state and thermal back reaction.

    PubMed

    Kihara, Hideyuki; Yoshida, Masaru

    2013-04-10

    As new organic materials for rewritable photopatterning, 2-anthroyl and 9-anthroyl ester compounds were synthesized. Their bulk-phase changes (we use "bulk-phase change" as complete phase change in a mass of a material neither in a surface nor in a small quantity in this study) triggered by photodimerization under melting conditions (melt-photodimerization) and subsequent thermal back reactions were investigated. All the anthroyl compounds exhibited melting points lower than ca. 160 °C, and they were nearly quantitatively converted to the corresponding photodimers by UV irradiation at temperatures of ∼5 °C higher than their respective melting points. We found that there were two kinds of bulk-phase change behaviors through the photoreaction. Two of the anthroyl compounds remained isotropic and lost fluidity during the melt-photodimerization. The obtained photodimers exhibited robust solid-state amorphous phases at room temperature. In contrast, the other three anthroyl compounds showed crystallization during the melt-photodimerization. The resulting photodimers changed from isotropic to crystalline phases, even at high temperature. Various experiments revealed that the bulk phase of the photodimers was affected not by the existence of regioisomers but by their fluidity at the photoirradiation temperature. The latter three photodimers retained enough fluidity, reflecting their high molecular mobilities at the photoirradiation temperature at which the isothermal crystallization occurred. The other two products were not able to crystallize due to low fluidity, resulting in amorphous phases. We also found that all the photodimers reverted to the corresponding monomers by thermal back reaction and recovered their initial photochemical and thermal properties. Using these reversible bulk-phase changes of the anthroyl compounds, we successfully demonstrated rewritable photopatterning in not only negative images but also positive ones, based on the optical contrast

  16. Fluctuating multicomponent lattice Boltzmann model.

    PubMed

    Belardinelli, D; Sbragaglia, M; Biferale, L; Gross, M; Varnik, F

    2015-02-01

    Current implementations of fluctuating lattice Boltzmann equations (FLBEs) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to incorporate the effects of thermal fluctuations. The thus obtained fluctuating Boltzmann equation is first linearized to apply the theory of linear fluctuations, and expressions for the noise covariances are determined by invoking the fluctuation-dissipation theorem directly at the kinetic level. Crucial for our analysis is the projection of the Boltzmann equation onto the orthonormal Hermite basis. By integrating in space and time the fluctuating Boltzmann equation with a discrete number of velocities, the FLBE is obtained for both ideal and nonideal multicomponent fluids. Numerical simulations are specialized to the case where mean-field interactions are introduced on the lattice, indicating a proper thermalization of the system.

  17. Large Positive Thermal Expansion and Small Band Gap in Double-ReO3-Type Compound NaSbF6.

    PubMed

    Yang, C; Qu, B Y; Pan, S S; Zhang, L; Zhang, R R; Tong, P; Xiao, R C; Lin, J C; Guo, X G; Zhang, K; Tong, H Y; Lu, W J; Wu, Y; Lin, S; Song, W H; Sun, Y P

    2017-05-01

    Double-ReO3-type structure compound NaSbF6 undergoes a low-temperature rhombohedral to high-temperature cubic phase between 303 and 323 K, as revealed by temperature-dependent X-ray diffractions. Although many double-ReO3-type fluorides exhibit either low thermal expansion or negative thermal expansion (NTE), NaSbF6 exhibits positive thermal expansion (PTE) with a large volumetric coefficient of thermal expansion, αv = 62 ppm/K, in its cubic phase. Raman spectroscopy reveals that the low-frequency transverse vibration of fluorine atoms is stiffened in NaSbF6, compared with the typical NTE compound CaZrF6 with the same structure. The related weak contraction associated with the polyhedral rocking would be overcome by the notable elongation of the Na-F bond length on heating, thus leading to the large volumetric PTE. Unlike ScF3 and CaZrF6 which are insulators with a wide band gap, a relative small band gap of 3.76 eV was observed in NaSbF6. The small band gap can be attributed to the hybridization between the Sb 5s and F 2p orbitals.

  18. Development of Design Technology on Thermal-hydraulic Performance in Tight-lattice Rod Bundles: V-Estimation of Void Fraction

    NASA Astrophysics Data System (ADS)

    Kureta, Masatoshi; Tamai, Hidesada; Yoshida, Hiroyuki; Ohnuki, Akira; Akimoto, Hajime

    An estimation of the void fraction in a tight-lattice rod bundle was needed for the R&D of the Innovative Water Reactor for Flexible Fuel Cycle (FLWR). For this purpose, we measured the void fraction and studied the behaviors of boiling flow. The void fraction was measured by a neutron radiography, a quick-shut-valve technique, and an electro void fraction meter. The data were taken using the 7-, 14-, 19- and 37-rod bundle test sections with the rod gap of 1.0 or 1.3 mm under from atmospheric pressure to 7.2 MPa conditions. A spacer effect test was also carried out. The following estimations were conducted: (1) a similarity of the advanced analysis codes with the 3D void fraction data, (2) the comparisons of the TRAC-BF1 code and a drift-flux model with the 1D data. Followings were made clear: (a) The void fraction becomes lower at the peripheral and higher at the rod gap part of the lower core and at the center of the subchannel of the upper core, (b) the codes calculates the similar distribution to the data, and (c) the TRAC-BF1 and the drift-flux model tends to overestimate the void fraction at the lower quality region, on the other hand at the higher quality, those methods tend to same characteristics to the data. It was confirmed that several special features were existed in the tight-lattice rod bundle but the codes were applicable.

  19. Evaluation of the extraction efficiency of thermally labile bioactive compounds in Gastrodia elata Blume by pressurized hot water extraction and microwave-assisted extraction.

    PubMed

    Teo, Chin Chye; Tan, Swee Ngin; Yong, Jean Wan Hong; Hew, Choy Sin; Ong, Eng Shi

    2008-02-22

    Our earlier work showed that the stability of the bioactive compounds gastrodin (GA) and vanillyl alcohol (VA) in Gastrodia elata Blume behaved differently with varying compositions of water-ethanol using pressurized liquid extraction (PLE) at room temperature. To have a better understanding of the extraction process of these thermally labile compounds under elevated temperature conditions, pressurized hot water extraction (PHWE) and microwave-assisted extraction (MAE) methods were proposed. PHWE and MAE showed that GA and VA could be extracted using pure water under optimized conditions of temperature and extraction time. The extraction efficiency of GA and VA by the proposed methods was found to be higher or comparable to heating under reflux using water. The marker compounds present in the plant extracts were determined by RP-HPLC. The optimized conditions were found to be different for the two proposed methods on extraction of GA and VA. The method precision (RSD, n=6) was found to vary from 0.92% to 3.36% for the two proposed methods on different days. Hence, PHWE and MAE methods were shown to be feasible alternatives for the extraction of thermally labile marker compounds present in medicinal plants.

  20. Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds

    NASA Astrophysics Data System (ADS)

    Liu, Yangzhen; Xing, Jiandong; Fu, Hanguang; Li, Yefei; Sun, Liang; Lv, Zheng

    2017-08-01

    The properties of sulfides are important in the design of new iron-steel materials. In this study, first-principles calculations were used to estimate the structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. The results reveal that these XS binary compounds are thermodynamically stable, because their formation enthalpy is negative. The elastic constants, Cij, and moduli (B, G, E) were investigated using stress-strain and Voigt-Reuss-Hill approximation, respectively. The sulfide anisotropy was discussed from an anisotropic index and three-dimensional surface contours. The electronic structures reveal that the bonding characteristics of the XS compounds are a mixture of metallic and covalent bonds. Using a quasi-harmonic Debye approximation, the heat capacity at constant pressure and constant volume was estimated. NiS possesses the largest CP and CV of the sulfides.