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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Response of the water status of soybean to changes in soil water potentials controlled by the water pressure in microporous tubes

Water transport through a microporous tube-soil-plant system was investigated by measuring the response of soil and plant water status to step change reductions in the water pressure within the tubes. Soybeans were germinated and grown in a porous ceramic 'soil' at a porous tube water pressure of -0.5 kpa for 28 d. During this time, the soil matric potential was nearly in equilibrium with tube water pressure. Water pressure in the porous tubes was then reduced to either -1.0, -1.5 or -2.0 kPa. Sap flow rates, leaf conductance and soil, root and leaf water potentials were measured before and after this change. A reduction in porous tube water pressure from -0.5 to -1.0 or -1.5 kPa did not result in any significant change in soil or plant water status. A reduction in porous tube water pressure to -2.0 kPa resulted in significant reductions in sap flow, leaf conductance, and soil, root and leaf water potentials. Hydraulic conductance, calculated as the transpiration rate/delta psi between two points in the water transport pathway, was used to analyse water transport through the tube-soil-plant continuum. At porous tube water pressures of -0.5 to-1.5 kPa soil moisture was readily available and hydraulic conductance of the plant limited water transport. At -2.0 kPa, hydraulic conductance of the bulk soil was the dominant factor in water movement.

NASA Center JSC↗
NASA NTRS1990

Biophysical basis of growth promotion in primary leaves of Phaseolus vulgaris L. by hormones versus light: solute accumulation and the growth potential

Rapid cell enlargement in primary leaves of bean is induced by bright white light (WL), gibberellic acid (GA3) or the cytokinin N6-benzyladenine (BA). In previous studies it has been show that all three agents cause an increase in wall extensibility, although by different mechanisms. Here we examine the effects of the three growth promoters on the osmotic potential difference (delta Psi), the accumulation of solutes (delta TSC), the wall yield threshold (Y) and the growth potential (delta Psi -Y). With GA3 and BA, but not WL, there was a rapid decline in delta Psi as measured by the osmotic concentration of expressed sap. Unlike WL, neither GA3 nor BA promoted the accumulation of osmotic solutes. The decline in delta Psi, however, was apparently counteracted by a decline in Y since the growth potential, as measured by the external-osmoticum method, remained unchanged. It is concluded that WL, GA3 and BA all promote cell enlargement of bean leaves by increasing one cellular growth parameter, wall extensibility. Only WL, however, promotes osmotic adjustment during growth.

Non-NASA Center↗
NASA NTRS2004

Parametric Analyses of Potential Effects on Stratospheric and Tropospheric Ozone Chemistry by a Fleet of Supersonic Business Jets Projected in a 2020 Atmosphere

A class of new supersonic aircraft for business purposes is currently under consideration for use starting around 2015 to 2020. These aircraft, which can accommodate about 12 to 13 passengers, will fly at a speed of Mach 1.6 to 2 and are commonly termed as Supersonic Business Jets (SSBJs). A critical issue that needs to be addressed during the conception phase of such aircraft is the potential impact of emissions from such aircraft on the atmosphere especially on stratospheric ozone. Although these SSBJs will be much smaller in size and will have smaller engines than the hypothetical fleets of commercial passenger High Speed Civil Transport (HSCT) aircraft that we have studied previously, they will still emit nitrogen oxides (NOx = NO + NO2), carbon dioxide (CO2), water vapor (H2O) and sulfur, the latter if it is still in the fuel. Thus, it is important to design these SSBJs in a manner so that a projected fleet of these aircraft will not have a significant effect on ozone or on climate. This report analyzes the potential impact of a fleet of SSBJs in a set of parametric analyses that examine the envelope of potential effects on ozone over a range of total fuel burns, emission indices of nitrogen oxides (E.I.(NOx)), and cruise altitudes, using the current version of the UIUC zonally-averaged two-dimensional model of the global atmosphere.

Wey, Chowen↗
NASA NTRS1981

Naloxone inhibits and morphine potentiates the adrenal steroidogenic response to ACTH

The administration of morphine to hypophysectomized rats potentiated the steroidogenic response of the adrenal cortex to exogenous adrenocorticotrophic hormone (ACTH) in a dose-dependent fashion. Conversely, the opiate antagonist naloxone inhibited the adrenal response to ACTH. Naloxone pretreatment also antagonized the potentiating effect of morphine on ACTH-induced steroidogenesis in a dose-dependent manner. Neither morphine nor naloxone, administered to hypophysectomized rats, had any direct effect on adrenal steroidogenesis. These adrenal actions were stereospecific since neither the (+)-stereoisomer of morphine, nor that or naloxone, had any effect on the adrenal response to ACTH. The administration of human beta-endorphin to hypophysectomized rats had no effect on the adrenal corticosterone concentration nor did it alter the response of the adrenal gland to ACTH. These results indicate that morphine can potentiate the action of ACTH on the adrenal by a direct, stereospecific, dose-dependent mechanism that is prevented by naloxone pretreatment and which may involve competition for ACTH receptors on the corticosterone-secreting cells of the adrenal cortex.

NASA Program Biomedical Research↗
NASA NTRS2005

Advanced Small Perturbation Potential Flow Theory for Unsteady Aerodynamic and Aeroelastic Analyses

An advanced small perturbation (ASP) potential flow theory has been developed to improve upon the classical transonic small perturbation (TSP) theories that have been used in various computer codes. These computer codes are typically used for unsteady aerodynamic and aeroelastic analyses in the nonlinear transonic flight regime. The codes exploit the simplicity of stationary Cartesian meshes with the movement or deformation of the configuration under consideration incorporated into the solution algorithm through a planar surface boundary condition. The new ASP theory was developed methodically by first determining the essential elements required to produce full-potential-like solutions with a small perturbation approach on the requisite Cartesian grid. This level of accuracy required a higher-order streamwise mass flux and a mass conserving surface boundary condition. The ASP theory was further developed by determining the essential elements required to produce results that agreed well with Euler solutions. This level of accuracy required mass conserving entropy and vorticity effects, and second-order terms in the trailing wake boundary condition. Finally, an integral boundary layer procedure, applicable to both attached and shock-induced separated flows, was incorporated for viscous effects. The resulting ASP potential flow theory, including entropy, vorticity, and viscous effects, is shown to be mathematically more appropriate and computationally more accurate than the classical TSP theories. The formulaic details of the ASP theory are described fully and the improvements are demonstrated through careful comparisons with accepted alternative results and experimental data. The new theory has been used as the basis for a new computer code called ASP3D (Advanced Small Perturbation - 3D), which also is briefly described with representative results.

Batina, John T.↗
NASA NTRS2007

Chemical-Sensing Cables Detect Potential Threats

Intelligent Optical Systems Inc. (IOS) completed Phase I and II Small Business Innovation Research (SBIR) contracts with NASA's Langley Research Center to develop moisture- and pH-sensitive sensors to detect corrosion or pre-corrosive conditions, warning of potentially dangerous conditions before significant structural damage occurs. This new type of sensor uses a specially manufactured optical fiber whose entire length is chemically sensitive, changing color in response to contact with its target, and demonstrated to detect potentially corrosive moisture incursions to within 2 cm. After completing the work with NASA, the company received a Defense Advanced Research Projects Agency (DARPA) Phase III SBIR to develop the sensors further for detecting chemical warfare agents, for which they proved just as successful. The company then worked with the U.S. Department of Defense (DoD) to fine tune the sensors for detecting potential threats, such as toxic industrial compounds and nerve agents. In addition to the work with government agencies, Intelligent Optical Systems has sold the chemically sensitive fiber optic cables to major automotive and aerospace companies, who are finding a variety of uses for the devices. Marketed under the brand name Distributed Intrinsic Chemical Agent Sensing and Transmission (DICAST), these unique continuous-cable fiber optic chemical sensors can serve in a variety of applications: Corrosive-condition monitoring, aiding experimentation with nontraditional power sources, as an economical means of detecting chemical release in large facilities, as an inexpensive "alarm" systems to alert the user to a change in the chemical environment anywhere along the cable, or in distance-resolved optical time domain reflectometry systems to provide detailed profiles of chemical concentration versus length.

Source record↗
NASA NTRS2008

Polar Rain Gradients and Field-Aligned Polar Cap Potentials

ACE SWEPAM measurements of solar wind field-aligned electrons have been compared with simultaneous measurements of polar rain electrons precipitating over the polar cap and detected by DMSP spacecraft. Such comparisons allow investigation of cross-polar-cap gradients in the intensity of otherwise-steady polar rain. The generally good agreement of the distribution functions, f, from the two data sources confirms that direct entry of solar electrons along open field lines is indeed the cause of polar rain. The agreement between the data sets is typically best on the side of the polar cap with most intense polar rain but the DMSP f's in less intense regions can be brought into agreement with ACE measurements by shifting all energies by a fixed amounts that range from tens to several hundred eV. In most cases these shifts are positive which implies that field-aligned potentials of these amounts exist on polar cap field lines which tend to retard the entry of electrons and produce the observed gradients. These retarding potentials undoubtedly appear in order to prevent the entry of low-energy electrons and maintain charge quasi-neutrality that would otherwise be violated since most tailward flowing magnetosheath ions are unable to follow polar rain electrons down to the polar cap. In more limited regions near the boundary of the polar cap there is sometimes evidence for field-aligned potentials of the opposite sign that accelerate polar rain electrons. A solar electron burst is also studied and it is concluded that electrons from such bursts can enter the magnetotail and precipitate in the same manner as polar rain.

Fairfield, D. H.↗
NASA NTRS2008

Polar Rain Gradients and Field-Aligned Polar Cap Potentials

ACE SWEPAM measurements of solar wind field-aligned electrons have been compared with simultaneous measurements of polar rain electrons precipitating over the polar cap and detected by DMSP spacecraft. Such comparisons allow investigation of cross-polarcap gradients in the intensity of otherwise-steady polar rain. The generally good agreement of the distribution functions, f, from the two data sources confirms that direct entry of solar electrons along open field lines is indeed the cause of polar rain. The agreement between the data sets is typically best on the side of the polar cap with most intense polar rain but the DMSP f's in less intense regions can be brought into agreement with ACE measurements by shifting all energies by a fixed amounts that range from tens to several hundred eV. In most cases these shifts are positive which implies that field-aligned potentials of these amounts exist on polar cap field lines which tend to retard the entry of electrons and produce the observed gradients. These retarding potentials undoubtedly appear in order to prevent the entry of low-energy electrons and maintain charge quasi-neutrality that would otherwise be violated since most tailward flowing magnetosheath ions are unable to follow polar rain electrons down to the polar cap. In more limited regions near the boundary of the polar cap there is sometimes evidence for field-aligned potentials of the opposite sign that accelerate polar rain electrons. A solar electron burst is also studied and it is concluded that electrons from such bursts can enter the magnetotail and precipitate in the same manner as polar rain.

Fairfield, D. H.↗
NASA NTRS2009

Mud Volcanoes in the Martian Lowlands: Potential Windows to Fluid-Rich Samples from Depth

The regional setting of the Chryse-Acidalia area augurs well for a fluid-rich subsurface, accumulation of diverse rock types reflecting the wide catchment area, astrobiological prospectivity, and mud volcanism. This latter provides a mechanism for transporting samples from relatively great depth to the surface. Since mud volcanoes are not associated with extreme heat or shock pressures, materials they transport to the surface are likely to be relatively unaltered; thus such materials could contain interpretable remnants of potential martian life (e.g., organic chemical biomarkers, mineral biosignatures, or structural remains) as well as unmetamorphosed rock samples. None of the previous landings on Mars was located in an area with features identified as potential mud volcanoes (Fig. 3), but some of these features may offer targets for future missions aimed at sampling deep fluid-rich strata with potential habitable zones.

Oehler, Dorothy Z.↗
NASA NTRS2010

Solar Wind Sputtering of Lunar Surface Materials: Role and Some Possible Implications of Potential Sputtering

Solar-wind induced sputtering of the lunar surface includes, in principle, both kinetic and potential sputtering. The role of the latter mechanism, however, in many focused studies has not been properly ascertained due partly to lack of data but can also be attributed to the assertion that the contribution of solar-wind heavy ions to the total sputtering is quite low due to their low number density compared to solar-wind protons. Limited laboratory measurements show marked enhancements in the sputter yields of slow-moving, highly-charged ions impacting oxides. Lunar surface sputtering yields are important as they affect, e.g., estimates of the compositional changes in the lunar surface, its erosion rate, as well as its contribution to the exosphere as well as estimates of hydrogen and water contents. Since the typical range of solar-wind ions at ~1 keV/amu is comparable to the thickness of the amorphous rim found on lunar soil grains, i.e. ~ few 10s nm, lunar simulant samples JSC-1A AGGL are specifically enhanced to have such rims in addition to the other known characteristics of the actual lunar soil particles. However, most, if not all laboratory studies of potential sputtering were carried out in single crystal targets, quite different from the rim s amorphous structure. The effect of this structural difference on the extent of potential sputtering has not, to our knowledge, been investigated to date.

Barghouty, A. F.↗
NASA NTRS2006

Potential Alternatives Report for Validation of Alternative Low-Emission Surface PreparationlDepainting Technologies for Structural Steel

For this project, particulates and solvents used during the depainting process of steel structures were the identified hazardous material (HazMat) targeted for elimination or reduction. This Potential Alternatives Report (PAR) provides technical analyses of identified alternatives to the current coating removal processes, criteria used to select alternatives for further analysis, and a list of those alternatives recommended for testing. The initial coating removal alternatives list was compiled using literature searches and center participant recommendations. The involved project participants initially considered fifteen (15) alternatives. In late 2004, stakeholders down-selected the list and identified specific processes as potential alternatives to the current depainting methods. The selected alternatives were: 1. Plastic Blast Media 2. Hard Abrasive Media 3. Sponge Blast Media 4. Mechanical Removal with Vacuum Attachment 5. Liquid Nitrogen 6. Laser Coating Removal Available information about these processes was used to analyze the technical merits and the potential environmental, safety, and occupational health (ESOH) impacts of these methods. A preliminary cost benefit analysis will be performed to determine if implementation of alternative technologies is economically justified. NASA AP2

Lewis, Pattie↗
NASA NTRS2011

Remote Sensing of Urban Land Cover/Land Use Change, Surface Thermal Responses, and Potential Meteorological and Climate Change Impacts

City growth influences the development of the urban heat island (UHI), but the effect that local meteorology has on the UHI is less well known. This paper presents some preliminary findings from a study that uses multitemporal Landsat TM and ASTER data to evaluate land cover/land use change (LULCC) over the NASA Marshall Space Flight Center (MFSC) and its Huntsville, AL metropolitan area. Landsat NLCD data for 1992 and 2001 have been used to evaluate LULCC for MSFC and the surrounding urban area. Land surface temperature (LST) and emissivity derived from NLCD data have also been analyzed to assess changes in these parameters in relation to LULCC. Additionally, LULCC, LST, and emissivity have been identified from ASTER data from 2001 and 2011 to provide a comparison with the 2001 NLCD and as a measure of current conditions within the study area. As anticipated, the multi-temporal NLCD and ASTER data show that significant changes have occurred in land covers, LST, and emissivity within and around MSFC. The patterns and arrangement of these changes, however, is significant because the juxtaposition of urban land covers within and outside of MSFC provides insight on what impacts at a local to regional scale, the inter-linkage of these changes potentially have on meteorology. To further analyze these interactions between LULCC, LST, and emissivity with the lower atmosphere, a network of eleven weather stations has been established across the MSFC property. These weather stations provide data at a 10 minute interval, and these data are uplinked for use by MSFC facilities operations and the National Weather Service. The weather data are also integrated within a larger network of meteorological stations across north Alabama. Given that the MSFC weather stations will operate for an extended period of time, they can be used to evaluate how the building of new structures, and changes in roadways, and green spaces as identified in the MSFC master plan for the future, will potentially affect land cover LSTs across the Center. Moreover, the weather stations will also provide baseline data for developing a better understanding of how localized weather factors, such as extreme rainfall and heat events, affect micrometeorology. These data can also be used to model the interrelationships between LSTs and meteorology on a longer term basis to help evaluate how changes in these parameters can be quantified from satellite data collected in the future. In turn, the overall integration of multi-temporal meteorological information with LULCC, and LST data for MSFC proper and the surrounding Huntsville urbanized area can provide a perspective on how urban land surface types affect the meteorology in the boundary layer and ultimately, the UHI. Additionally, data such as this can be used as a foundation for modeling how climate change will potentially impact local and regional meteorology and conversely, how urban LULCC can or will influence changes on climate over the north Alabama area.

Quattrochi, Dale A.↗
NASA NTRS2011

Remote Sensing of Urban Land Cover/Land Use Change, Surface Thermal Responses, and Potential Meteorological and Climate Change Impacts

City growth influences the development of the urban heat island (UHI), but the effect that local meteorology has on the UHI is less well known. This paper presents some preliminary findings from a study that uses multitemporal Landsat TM and ASTER data to evaluate land cover/land use change (LULCC) over the NASA Marshall Space Flight Center (MFSC) and its Huntsville, AL metropolitan area. Landsat NLCD data for 1992 and 2001 have been used to evaluate LULCC for MSFC and the surrounding urban area. Land surface temperature (LST) and emissivity derived from NLCD data have also been analyzed to assess changes in these parameters in relation to LULCC. Additionally, LULCC, LST, and emissivity have been identified from ASTER data from 2001 and 2011 to provide a comparison with the 2001 NLCD and as a measure of current conditions within the study area. As anticipated, the multi-temporal NLCD and ASTER data show that significant changes have occurred in land covers, LST, and emissivity within and around MSFC. The patterns and arrangement of these changes, however, is significant because the juxtaposition of urban land covers within and outside of MSFC provides insight on what impacts at a local to regional scale, the inter-linkage of these changes potentially have on meteorology. To further analyze these interactions between LULCC, LST, and emissivity with the lower atmosphere, a network of eleven weather stations has been established across the MSFC property. These weather stations provide data at a 10 minute interval, and these data are uplinked for use by MSFC facilities operations and the National Weather Service. The weather data are also integrated within a larger network of meteorological stations across north Alabama. Given that the MSFC weather stations will operate for an extended period of time, they can be used to evaluate how the building of new structures, and changes in roadways, and green spaces as identified in the MSFC master plan for the future, will potentially affect land cover LSTs across the Center. Moreover, the weather stations will also provide baseline data for developing a better understanding of how localized weather factors, such as extreme rainfall and heat events, affect micrometeorology. These data can also be used to model the interrelationships between LSTs and meteorology on a longer term basis to help evaluate how changes in these parameters can be quantified from satellite data collected in the future. In turn, the overall integration of multi-temporal meteorological information with LULCC, and LST data for MSFC proper and the surrounding Huntsville urbanized area can provide a perspective on how urban land surface types affect the meteorology in the boundary layer and ultimately, the UHI. Additionally, data such as this can be used as a foundation for modeling how climate change will potentially impact local and regional meteorology and conversely, how urban LULCC can or will influence changes on climate over the north Alabama area.

Quattrochi, Dale A.↗
NASA NTRS2012

Observing Campaign for Potential Deep Impact Flyby Target 163249 (2002 GT)

The Deep Impact spacecraft is currently on course for a Jan. 4, 2020 flyby of the sub-kilometer near-Earth asteroid 163249 (2002 GT). The re-targeting will be complete with a final small maneuver scheduled for Oct. 4, 2012. 2002 GT, which is also designated as a Potentially Hazardous Asteroid (PHA), has a well-determined orbit and is approx 800 m in diameter (H=18.3). Little more is known about the nature of this object, but in mid-2013 it will pass near the Earth, affording an exceptional opportunity for ground-based characterization. At this apparition 2002 GT will be in range of Arecibo. In addition to Doppler measurements, radar delay observations with precisions of a few microseconds are expected and have a good chance of revealing whether the system is binary or not. The asteroid will be brighter than 16th mag., which will facilitate a host of observations at a variety of wavelengths. Light curve measurements across a wide range of viewing perspectives will reveal the rotation rate and ultimately lead to strong constraints on the shape and pole orientation. Visible and infrared spectra will constrain the mineralogy, taxonomy, albedo and size. Along with the radar observations, optical astrometry will further constrain the orbit, both to facilitate terminal guidance operations and to potentially reveal nongravitational forces acting on the asteroid. Coordinating all of these observations will be a significant task and we encourage interested observers to collaborate in this effort. The 2013 apparition of 2002 GT represents a unique opportunity to characterize a potential flyby target, which will aid interpretation of the high-resolution flyby imagery and aid planning and development of the flyby imaging sequence. The knowledge gained from this flyby will be highly relevant to the human exploration program at NASA, which desires more information on the physical characteristics of sub-kilometer near-Earth asteroids.

Pittichova, Jana↗
NASA NTRS2012

Plasma Potential and Langmuir Probe Measurements in the Near-Field Plume of the NASA-457Mv2 Hall Thruster

In order to further the design of future high-power Hall thrusters and provide experimental validation for ongoing modeling efforts, plasma potential and Langmuir probe measurements were performed on the 50-kW NASA-457Mv2. An electrostatic probe array comprised of a near-field Faraday probe, single Langmuir probe, and emissive probe was used to interrogate the near-field plume from approximately 0.1 ? 2.0 mean thruster diameters downstream of the thruster exit plane at the following operating conditions: 300 V, 400 V and 500 V at 30 kW and 500 V at 50 kW. Results have shown that the acceleration zone is limited to within 0.4 mean thruster diameters of the exit plane while the high-temperature region is limited to 0.25 mean thruster diameters from the exit plane at all four operating conditions. Maximum plasma potentials in the near-field at 300 and 400 V were approximately 50 V with respect to cathode potential, while maximum electron temperatures varied from 24 ? 32 eV, depending on operating condition. Isothermal lines at all operating conditions were found to strongly resemble the magnetic field topology in the high-temperature regions. This distribution was found to create regions of high temperature and low density near the magnetic poles, indicating strong, thick sheath formation along these surfaces. The data taken from this study are considered valuable for future design as well as modeling validation.

Shastry, Rohit↗
NASA NTRS2012

Plasma Potential and Langmuir Probe Measurements in the Near-field Plume of the NASA-457Mv2 Hall Thruster

In order to further the design of future high-power Hall thrusters and provide experimental validation for ongoing modeling efforts, plasma potential and Langmuir probe measurements were performed on the 50-kW NASA-457Mv2. An electrostatic probe array comprised of a near-field Faraday probe, single Langmuir probe, and emissive probe was used to interrogate the near-field plume from approximately 0.1 - 2.0 mean thruster diameters downstream of the thruster exit plane at the following operating conditions: 300 V, 400 V and 500 V at 30 kW and 500 V at 50 kW. Results have shown that the acceleration zone is limited to within 0.4 mean thruster diameters of the exit plane while the high-temperature region is limited to 0.25 mean thruster diameters from the exit plane at all four operating conditions. Maximum plasma potentials in the near-field at 300 and 400 V were approximately 50 V with respect to cathode potential, while maximum electron temperatures varied from 24 - 32 eV, depending on operating condition. Isothermal lines at all operating conditions were found to strongly resemble the magnetic field topology in the high-temperature regions. This distribution was found to create regions of high temperature and low density near the magnetic poles, indicating strong, thick sheath formation along these surfaces. The data taken from this study are considered valuable for future design as well as modeling validation.

Shastry, Rohit↗
NASA NTRS2012

The Potential for a Ka-band (32 GHz) Worldwide VLBI Network

Ka-band (32 GHz, 9mm) Very Long Baseline Interferometric (VLBI) networking has now begun and has tremendous potential for expansion over the next few years. Ka-band VLBI astrometry from NASA's Deep Space Network has already developed a catalog of 470 observable sources with highly accurate positions. Now, several antennas worldwide are planning or are considering adding Ka-band VLBI capability. Thus, there is now an opportunity to create a worldwide Ka-band network with potential for high resolution imaging and astrometry. With baselines approaching a Giga-lambda, a Ka-band network would be able to probe source structure at the nano-radian (200 as) level ( 100X better than Hubble) and thus gain insight into the astrophysics of the most compact regions of emission in active galactic nuclei. We discuss the advantages of Ka-band, show the known sources and candidates, simulate projected baseline (uv) coverage, and discuss potential radio frequency feeds. The combination of these elements demonstrates the feasibility of a worldwide Ka network within the next few years!

quasar↗
NASA NTRS2012

Development and Application of Interatomic Potentials for Ultra High Temperature Ceramics (UHTC): ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are characterized by high melting point, good strength, and reasonable oxidation resistance. These materials are of interest for use as sharp leading edges for hypersonic vehicles among other applications. Progress in computational modeling of UHTCs has been limited in part due to the absence of suitable interatomic potentials. We present a Tersoff style parameterization of such potentials for ZrB2 and HfB2 appropriate for atomistic simulations. Parameters are fit to data generated from ab initio calculations. The accuracy of the potentials is assessed against further ab initio data. As a first non ]trivial application, molecular dynamics simulations are performed to evaluate the thermal conductivity of single crystals and the thermal resistance of high symmetry grain boundaries.

Lawson, John W.↗