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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNd(MoO4)2 by Materials Project

LiNd(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.52 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Nd–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrV2O8 by Materials Project

CaZrV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.32 Å) and four longer (2.51 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.31 Å) Zr–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form distorted VO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm(WO4)2 by Materials Project

LiSm(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.49 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Sm–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiO4 by Materials Project

TiSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.00 Å) and four longer (2.24 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SIO7 by Materials Project

K2SO7I is Zircon-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.13 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiWO4 by Materials Project

WBiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. W5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.90 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.53 Å) Bi–O bond lengths. O2- is bonded in a distorted trigonal planar geometry to one W5+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAsO4 by Materials Project

KAsO4 is Zircon-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.96 Å) K–O bond lengths. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.74 Å. O is bonded in a 1-coordinate geometry to two equivalent K and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU(PS4)2 by Materials Project

SrU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.24 Å) Sr–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.97 Å) U–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+, one U4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2GeMoO8 by Materials Project

Gd2GeMoO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.44 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(WO4)2 by Materials Project

LiLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Li–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTb(WO4)2 by Materials Project

LiTbW2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Li–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Tb–O bond lengths are 2.39 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Tb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Tb3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3YV4O16 by Materials Project

Gd3YV4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.49 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm(MoO4)2 by Materials Project

KSm(MoO4)2 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.69 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Sm–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCrO4 by Materials Project

ScCrO4 is Zircon structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.16–2.44 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sc3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa(MoO4)2 by Materials Project

NaLa(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.54 Å) La–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMoO4 by Materials Project

MoAgO4 is Zircon-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.49 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

AOI [3] High-Temperature Nano-Derived Micro-H 2 and - H 2 S Sensors

The emissions from coal-fired power plants remain a significant concern for air quality. This environmental challenge must be overcome by controlling the emission of sulfur dioxide (SO 2 ) and hydrogen sulfide (H 2 S) throughout the entire coal combustion process. One of the processes which could specifically benefit from robust, low cost, and high temperature compatible gas sensors is the coal gasification process which converts coal and/or biomass into syngas. Hydrogen (H 2 ), carbon monoxide (CO) and sulfur compounds make up 33%, 43% and 2% of syngas, respectively. Therefore, development of a high temperature (>500°C) chemical sensor for in-situ monitoring of H 2 , H 2 S and SO2 2 levels during coal gasification is strongly desired. The selective detection of SO 2 /H 2 S in the presence of H 2 , is a formidable task for a sensor designer. In order to ensure effective operation of these chemical sensors, the sensor system must inexpensively function within harsh temperature and chemical environment. Currently available sensing approaches, which are based on gas chromatography, electrochemistry, and IR-spectroscopy, do not satisfy the required cost and performance targets. This work focused on the development microsensors that can be applied to this application. In order to develop the high- temperature compatible microsensor, this work addressed various issues related to sensor stability, selectivity, and miniaturization. In the research project entitled “High-Temperature Nano-Derived Micro-H 2 and -H 2 S Sensors”, the team worked to develop micro-scale, chemical sensors and sensor arrays composed of nano-derived, metal-oxide composite materials to detect gases like H 2 , SO 2 , and H 2 S within high-temperature environments (>500°C). The research was completed in collaboration with NexTech Materials, Ltd. (Lewis Center, Ohio). NexTech assisted in the testing of the sensors in syngas with contaminate levels of H 2 S. The idea of including nanomaterials as the sensing material within resistive-type chemical sensor platforms was to increase the sensitivity (as shown for room temperature applications). Unfortunately, nanomaterials are not stable at high temperatures due to sintering and coarsening processes that are driven by their high surface to volume ratio. Therefore, new hydrogen and sulfur selective nanomaterial systems with high selectivity and stability properties in the proposed harsh environment were investigated. Different nano-morphologies of zirconate, molybdate, and tungstate compounds were investigated. The fabrication of the microsensors consisted of the deposition of the selective nanomaterial systems over metal based interconnects on an inert substrate. This work utilized the chemi-resistive (resistive- type) microsensor architecture where the chemically and structurally stable, high temperature compatible electrodes were sputtered onto a ceramic substrate. The nanomaterial sensing systems were deposited over the electrodes using a lost mold method patterned by conventional optical lithography. The microsensor configuration with optimized nanomaterial system was tested and compared to a millimeter-size sensor e outcomes of this research will contribute to the economical application of sensor arrays for simultaneous sensing of H 2 , H 2 S, and SO 2 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Advanced thermal barrier coatings for operation in high hydrogen content fueled gas turbines

The Center for Thermal Spray Research (CTSR) at Stony Brook University in partnership with its industrial Consortium for Thermal Spray Technology is investigating science and technology related to advanced metallic alloy bond coats and ceramic thermal barrier coatings for applications in the hot section of gasified coal-based high hydrogen turbine power systems. In conjunction with our OEM partners (GE and Siemens) and through strategic partnership with Oak Ridge National Laboratory (ORNL) (materials degradation group and high temperature materials laboratory), a systems approach, considering all components of the TBC (multilayer ceramic top coat, metallic bond coat & superalloy substrate) is being taken during multi-layered coating design, process development and subsequent environmental testing. Recent advances in process science and advanced in situ thermal spray coating property measurement enabled within CTSR has been incorporated for full-field enhancement of coating and process reliability. The development of bond coat processing during this program explored various aspects of processing and microstructure and linked them to performance. The determination of the bond coat material was carried out during the initial stages of the program. Based on tests conducted both at Stony Brook University as well as those carried out at ORNL it was determined that the NiCoCrAlYHfSi (Amdry) bond coats had considerable benefits over NiCoCrAlY bond coats. Since the studies were also conducted at different cycling frequencies, thereby addressing an associated need for performance under different loading conditions, the Amdry bond coat was selected as the material of choice going forward in the program. With initial investigations focused on the fabrication of HVOF bond coats and the performance of TBC under furnace cycle tests , several processing strategies were developed. Two-layered HVOF bond coats were developed to render optimal balance of density and surface roughness and resulted in improved TBC lifetimes. Processing based approaches of identifying optimal processing regimes deploying advanced in-situ coating property measurements and in-flight diagnostic tools were used to develop process maps for bond coats. Having established a framework for the bond coat processing using the HVOF process, effort were channeled towards fabrication of APS and VPS bond coats with the same material composition. Comparative evaluation of the three deposition processes with regard to their microstrcuture , surface profiles and TBC performance were carried out and provided valuable insights into factors that require concurrent consideration for the development of bond coats for advanced TBC systems. Over the course of this program several advancements were made on the development of durable thermal barrier coatings. Process optimization techniques were utilized to identify processing regimes for both conventional YSZ as well as other TBC compositions such as Gadolinium Zirconate and other Co-doped materials. Measurement of critical properties for these formed the initial stages of the program to identify potential challenges in their implementation as part of a TBC system. High temperature thermal conductivity measurements as well as sintering behavior of both YSZ and GDZ coatings were evaluated as part of initial efforts to undersand the influence of processing on coating properties. By effectively linking fundamental coating properties of fracture toughness and elastic modulus to the cyclic performance of coatings, a durability strategy for APS YSZ coatings was developed. In order to meet the goals of fabricating a multimaterial TBC system further research was carried out on the development of a gradient thermal conductivity model and the evaluation of sintering behavior of multimaterial coatings. Layer optimization for desired properties in the multimaterial TBC was achieved by an iterative feedback approach utilizing process maps and in-situ and ex-situ coating property sensors. Addressing the challenges pertaining to the integration of the two materials YSZ and GDZ led to one of most the critical outcomes of this program, the development of durable multimaterial, multifunctional TBC systems.

36 MATERIALS SCIENCE↗