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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

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

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.

Lawson, John W.↗
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

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.

Lawson, John W.↗
NASA NTRS2012

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

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.

Lawson, John W.↗
NASA NTRS2011

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

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.

Lawson, JOhn W.↗
NASA NTRS2012

Multiscale Modeling of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2: Application to Lattice Thermal Conductivity

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.

Lawson, John W.↗
NASA NTRS1972

Method of simultaneous measurement of radiative and lattice thermal conductivity.

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.

Schatz, J. F.↗
NASA NTRS2008

The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings

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.

Zhu, Dongming↗
NASA NTRS1998

Thermoelectric materials development

A systematic search for advanced thermoelectric materials was initiated at JPL several years ago to evaluate candidate materials which includes consideration of the following property attributes: (1) semiconducting properties; (2) large Seebeck coefficient; (3) high carrier mobility and high electrical conductivity; (4) low lattice thermal conductivity; and (5) chemical stability and low vapor pressure. Through this candidate screening process, JPL identified several families of materials as promising candidates for improved thermoelectric materials including the skutterudite family. As part of an ongoing effort to develop skutterudite materials with lower thermal conductivity values, several solid solutions and filled skutterudite materials were investigated under the effort sponsored by DOE. The efforts have primarily focused on: (1) study of existence and properties of solid solutions between the binary compounds CoSb3 and IrSb3, and RuSb2Te, and (2) CeFe(4-x)Sb12 based filled compositions. For the solid solutions, the lattice thermal conductivity reduction was expected to be reduced by the introduction of the Te and Ru atoms while in the case of CeFe(4-x)Ru(x)Sb12 based filled compositions. For the solid solutions, the lattice thermal conductivity reduction was expected to be reduced by the introduction of the Te and Ru atoms while in the case of CeFe(4-x)Ru(x)Sb12 filled compositions, the reduction would be caused by the rattling of Ce atoms located in the empty voids of the skutterudite structure and the substitution of Fe for Ru. The details of the sample preparation and characterization of their thermoelectric properties are reported in this report.

Fleurial, J. P.↗
NASA NTRS2010

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

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.

Zhu, Dongming↗
NASA NTRS1994

CoSb(sub 3)-IrSb(sub 3)Solid Solutions: Preparations and Characterization

The binary antimonide compounds of the skutterudite family have a good potential for thermoelectric applications as recent results at JPL have shown. However, the room temperature thermal conductivity of these materials is about 10 Wm(sup -1)K(sup -1) with an 80 % contribution from the lattice. To achieve maximum ZT values, the lattice thermal conductivity needs to be lowered. Because the lattice thermal conductivity of solid solutions can substantially decrease due to the addition of point defect phonon scattering (all state-of-the-art thermoelectric materials are solid solutions), a study of the formation of solid solutions between the antimonide skutterudite compounds is of interest. The preparation and characterization of both p-type and n-type CoSb(sub 3)-IrSb(sub 3) solid solutions by several techniques is reviewed in this paper. Experimental results showed that solid solutions were successfully formed in a wide range of compositions. The changes in the thermoelectric properties indicated the influence of a strong point defect scattering, resulting in large decreases in Hall mobility and thermal conductivity. The potential for high ZT values in CoSb(sub 3)-IrSb(sub 3) solid solutions is discussed.

mobility↗
NASA NTRS1972

Thermal conductivity of earth materials at high temperatures.

The total thermal conductivity (lattice plus radiative) of several important earth materials is measured in the temperature range from 500 to 1900 K. A new technique is used in which a CO2 laser generates 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. Phase data at several frequencies yield the simultaneous determination of the thermal diffusivity and the mean extinction coefficient of the material. The lattice, radiative, and total thermal conductivities are then calculated. Results for single-crystal and polycrystalline forsterite-rich olivines and an enstatite indicate that, even in relatively pure large-grained material, the radiative conductivity does not increase rapidly with temperature. The predicted maximum total thermal conductivity at a depth of 400 km in an olivine mantle is 0.020 cal/cm/sec/deg C, which is less than twice the surface value.

Schatz, J. F.↗
NASA NTRS2012

Equilibrium Limit of Boundary Scattering in Carbon Nanostructures: Molecular Dynamics Calculations of Thermal Transport

It is widely known that graphene and many of its derivative nanostructures have exceedingly high reported thermal conductivities (up to 4000 W/mK at 300 K). Such attractive thermal properties beg the use of these structures in practical devices; however, to implement these materials while preserving transport quality, the influence of structure on thermal conductivity should be thoroughly understood. For graphene nanostructures, having average phonon mean free paths on the order of one micron, a primary concern is how size influences the potential for heat conduction. To investigate this, we employ a novel technique to evaluate the lattice thermal conductivity from the Green-Kubo relations and equilibrium molecular dynamics in systems where phonon-boundary scattering dominates heat flow. Specifically, the thermal conductivities of graphene nanoribbons and carbon nanotubes are calculated in sizes up to 3 microns, and the relative influence of boundary scattering on thermal transport is determined to be dominant at sizes less than 1 micron, after which the thermal transport largely depends on the quality of the nanostructure interface. The method is also extended to carbon nanostructures (fullerenes) where phonon confinement, as opposed to boundary scattering, dominates, and general trends related to the influence of curvature on thermal transport in these materials are discussed.

Haskins, Justin↗
NASA NTRS1988

High temperature thermal conductivity measurements on lanthanum sulfides using the flash method

In the past, high temperature specific heat and hence thermal conductivity measurements, using the flash method have not been very accurate. This is due to the difficulty of exactly determining the amount of heat deposited on the front face of a sample during each flash. This problem has now been solved by sputtering a thin layer of graphite on the standard reference and test samples. Data taken shows that the amount of heat deposited can now be determined to within about 2 percent resulting in more accurate thermal conductivity data. The results of measurements on several lanthanum sulfides with stoichiometries between LaS(1.35) and LaS(1.48) are reported and show a minimum in the lattice thermal conductivity at a composition of around LaS(1.41). This is believed to be due to the scattering of low-frequency phonons by large defects, i.e., second phase material (beta-phase) and pores.

Vandersande, J. W.↗