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DOE OSTI2017

Application of the new IAPWS Guideline on the fast and accurate calculation of steam and water properties with the Spline-Based Table Look-Up Method (SBTL) in RELAP-7

The numerical simulation of thermalhydraulic processes in nuclear power plants requires very accurate and extremely fast algorithms for calculating the thermophysical properties of water and steam. In order to provide such algorithms, the International Association for the Properties of Water and Steam (IAPWS) has adopted the new “IAPWS Guideline on the Fast Calculation of Steam and Water Properties with the Spline-Based Table Look-Up Method (SBTL)”. In this article, the SBTL method is applied to property functions of specific volume and specific internal energy (v,e) based on the scientific formulation IAPWS-95 and the latest IAPWS formulations for transport properties. From the newly generated SBTL functions, thermodynamic and transport properties as well as their derivatives and inverse functions are calculable in the fluid range of state for pressures up to 100 MPa and for temperatures up to 1273 K, including the metastable liquid and the metastable vapor regions. The SBTL functions reproduce the underlying formulations with an accuracy of 10–100 ppm and significantly reduced computing times. The SBTL method has been implemented into the nuclear reactor system safety analysis code RELAP-7 [2] to consider the real fluid behavior of water and steam in a novel 7-equation two-phase flow model.

42 ENGINEERING↗

DOE OSTI2021

Potential Economic Values of Low-Vapor-Pressure Gasoline-Range Bio-Blendstocks: Property Estimation, and Blending Optimization

Adding non-traditional blendstocks derived from biomass into gasoline has gained renewed interest since it will reduce greenhouse gas emissions and potentially enhance fuel properties and boost engine efficiencies. A competitive bio-blendstock candidate should have either lower prices or superior properties or both relative to conventional gasoline blending components. Gasoline is a mixture of hundreds compounds specified by properties rather than compositions. The addition of bio-blendstocks, most likely oxygenates, will modify the property mixing rules due to the non-ideal interactions between polar and nonpolar components. This paper presents an equation-of-state-based model for predicting Reid vapor pressure, reduced order non-linear property blending models for computing key properties of final gasoline products, and a blending optimization approach to identify key economic drivers. This paper also evaluates the economic values of bio-blendstocks to petroleum refiners using those models. In additional to ethanol, six low-vapor-pressure bio-blendstock candidates were evaluated: i-propanol, n-propanol, i-butanol, diisobutylene, cyclopentanone, and a mixture of furans. Reid vapor pressure, distillation temperatures, and octane numbers were identified as the key economic drivers of adding bio-blendstock. The economic values of those bio-blendstocks range from 2.22 to 4.00 US dollar per gasoline gallon equivalent in 2013 to 2017 5-year averaged price basis. The bio-blendstocks with higher octane numbers may have higher economic values. The uncertainties in property predictions may lead to roughly 15% deviation in the economic value evaluation.

Jiang, Yuan↗

DOE OSTI2022

The Impacts of Single-Scattering and Microphysical Properties of Ice Particles Smaller Than 100 µm on the Bulk Radiative Properties of Tropical Cirrus

There are large uncertainties in the single-scattering (i.e., morphologies) and microphysical (i.e., concentrations) properties of ice particles whose size are less than ~100 µm. Insufficient resolutions of the most advanced cloud probes (e.g., cloud particle imager) cannot resolve the micrometer-scale morphologies of small ice particles. Further, the shattering of large ice particles on probes’ inlets or tips causes uncertainties in the measurement of the concentrations of small ice particles. These uncertainties have large impacts on the single-scattering and microphysical properties of small ice particles that are utilized to quantify the bulk radiative properties of cirrus. In this study, the impacts of uncertainties in the morphologies and concentrations of small ice particles on the bulk radiative properties of tropical cirrus were calculated using measurements acquired during the Tropical Warm Pool-International Cloud Experiment. Five different models (i.e., budding Buckyball, Chebyshev particle, droxtal, Gaussian random sphere, and sphere) that represent the shapes of small ice particles were used to calculate the single-scattering properties. The bulk radiative properties, average phase-function ($\overline{P_{11}}$), and average asymmetry parameter ($\overline{g}$) were computed by combining the measured size/habit distributions and the calculated single-scattering properties of ice particles. The impacts of the selection of varying morphologies of small particles on the bulk radiative properties were quantified. For these calculations, the possible range of the concentrations of small ice particles which depend on the degree of shattered large particles were also used. The impacts of varying the single-scattering properties of small ice particles on the bulk radiative properties were the largest in the upper parts of cirrus (T < –60 °C), while they were the smallest in the lower parts of cirrus (–45 < T < –30 °C). The impacts of uncertainties in the concentrations of small ice particles on the bulk radiative properties were largest in the lower parts of cirrus (–45 < T < –30 °C), whereas they were smallest in the upper parts of cirrus (T < –60 °C). The effect of shattering was maximum in the lower parts of cirrus, whilst it was minimum in the upper parts of cirrus. The combined impacts of uncertainties in the single-scattering (i.e., morphologies) and microphysical (i.e., concentrations) properties of small ice particles revealed variations of up to 11.2% (127.1%; 67.3%) of the integrated intensity in the forward (sideward; backward) angles in $\overline{P_{11}}$ and a corresponding change in $\overline{g}$ by up to 12.61%.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Ionic and Optical Properties of Methylammonium Lead Iodide Perovskite across the Tetragonal–Cubic Structural Phase Transition

Abstract Practical hybrid perovskite solar cells (PSCs) must endure temperatures above the tetragonal–cubic structural phase transition of methylammonium lead iodide (MAPbI 3 ). However, the ionic and optical properties of MAPbI 3 in such a temperature range, and particularly, dramatic changes in these properties resulting from a structural phase transition, are not well studied. Herein, we report a striking contrast at approximately 45 °C in the ionic/electrical properties of MAPbI 3 owing to a change of the ion activation energy from 0.7 to 0.5 eV, whereas the optical properties exhibit no particular transition except for the steady increase of the bandgap with temperature. These observations can be explained by the “continuous” nature of perovskite phase transition. We speculate that the critical temperature at which the ionic/electrical properties change, although related to crystal symmetry variation, is not necessarily the same temperature as when tetragonal–cubic structural phase transition occurs.

Hoque, Md Nadim Ferdous↗

DOE OSTI2019

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses

Quantitative structure–property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO 2 –(61 – x)SiO 2 –17B 2 O 3 –18Na 2 O–4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO 2 were obtained and analyzed. The use of a descriptor (Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. Furthermore, the results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Isovalent substitutes play in different ways: Effects of isovalent substitution on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02}

Boron-added CoSi, CoSi{sub 0.98}B{sub 0.02}, possesses a very high thermoelectric power factor of 60 μW cm{sup −1} K{sup −2} at room temperature, which is among the highest power factors that have ever been reported for near-room-temperature thermoelectric applications. Since the electrical properties of this material have been tuned properly, isovalent substitution for its host atoms is intentionally employed to reduce the lattice thermal conductivity while maintaining the electronic properties unchanged. In our previous work, the effect of Rh substitution for Co atoms on the thermoelectric properties of CoSi{sub 0.98}B{sub 0.02} has been studied. Here, we present a study of the substitution of Ge for Si atoms in this compound. Even though Ge and Rh are isovalent with their corresponding host atoms, they play different roles in determining the electrical and thermal transport properties. Through the evaluation of the lattice thermal conductivity by the Debye approximation and the comparison between the high-temperature Seebeck coefficients, we propose that Rh substitution leads to a further overlapping of the conduction and the valence bands, while Ge substitution only shifts the Fermi level upward into the conduction band. Our results show that the influence of isovalent substitution on the electronic structure cannot be ignored when the alloying method is used to improve thermoelectric properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Multiple highly expressed phospho enol pyruvate carboxylase genes have divergent enzyme kinetic properties in two C4 grasses

Abstract Background and Aims Phosphoenolpyruvate (PEP) carboxylase (PEPC) catalyses the irreversible carboxylation of PEP with bicarbonate to produce oxaloacetate. This reaction powers the carbon-concentrating mechanism (CCM) in plants that perform C4 photosynthesis. This CCM is generally driven by a single PEPC gene product that is highly expressed in the cytosol of mesophyll cells. We found two C4 grasses, Panicum miliaceum and Echinochloa colona, that each have two highly expressed PEPC genes. We characterized the kinetic properties of the two most abundant PEPCs in E. colona and P. miliaceum to better understand how the enzyme’s amino acid structure influences its function. Methods Coding sequences of the two most abundant PEPC proteins in E. colona and P. miliaceum were synthesized by GenScript and were inserted into bacteria expression plasmids. Point mutations resulting in substitutions at conserved amino acid residues (e.g. N-terminal serine and residue 890) were created via site-directed PCR mutagenesis. The kinetic properties of semi-purified plant PEPCs from Escherichia coli were analysed using membrane-inlet mass spectrometry and a spectrophotometric enzyme-coupled reaction. Key Results The two most abundant P. miliaceum PEPCs (PmPPC1 and PmPPC2) have similar sequence identities (>95 %), and as a result had similar kinetic properties. The two most abundant E. colona PEPCs (EcPPC1 and EcPPC2) had identities of ~78 % and had significantly different kinetic properties. The PmPPCs and EcPPCs had different responses to allosteric inhibitors and activators, and substitutions at the conserved N-terminal serine and residue 890 resulted in significantly altered responses to allosteric regulators. Conclusions The two, significantly expressed C4Ppc genes in P. miliaceum were probably the result of genomes combining from two closely related C4Panicum species. We found natural variation in PEPC’s sensitivity to allosteric inhibition that seems to bypass the conserved 890 residue, suggesting alternative evolutionary pathways for increased malate tolerance and other kinetic properties.

DiMario, Robert J. (ORCID:0000000250566868)↗

DOE OSTI2017

Thermal properties of simulated Hanford waste glasses

Abstract The Hanford Tank Waste Treatment and Immobilization Plant will vitrify the mixed hazardous wastes generated from 45 years of plutonium production at the Hanford Site in Washington State. The molten glasses will be poured into stainless steel containers or canisters and subsequently cooled for storage and disposal. For appropriate facility design and operations to handle such highly energy‐consuming processes, knowledge of the material properties is required. The thermal properties (heat capacity, thermal diffusivity, and thermal conductivity) of representative high‐level and low‐activity waste glasses were studied as functions of temperature in the range of 200°C‐800°C (relevant to the cooling process). Simultaneous differential scanning calorimetry‐thermal gravimetry (DSC‐TGA), Xe‐flash diffusivity, pycnometry, and dilatometry were implemented. The study showed that simultaneous DSC‐TGA would be a reliable method for obtaining the heat capacity of various glasses in the temperature range of interest. Accurate thermal properties from this study were shown to provide a more realistic guideline for capacity and time constraints of the heat removal process when compared to the original conservative design‐basis engineering estimates. The estimates, though useful for design in the absence of measured physical properties, can now be supplanted and the measured thermal properties can be used in design verification activities.

Rodriguez, Carmen P.↗

DOE OSTI2018

Controlling the structure and ferroic properties of strained epitaxial NiTiO3 thin films on sapphire by post-deposition annealing

Ferroelectrically induced weak ferromagnetism had been predicted earlier in compounds MTiO3 (M = Fe, Mn, Ni) with the LiNbO3-type structure. In order to stabilize this metastable structure by oxide heteroepitaxy, we attempted to grow epitaxial NiTiO3 films on the nonpolar, non-magnetic substrate Al2O3 by pulsed laser deposition. Given the structural imperfections of the as-deposited films arising from the large lattice mismatch, which resulted in weak ferroic ordering, we investigated the effect of post-synthesis annealing on the films’ properties. Our structural data from x-ray diffraction and electron microscopy suggest that the crystalline quality of the NiTiO3 films was greatly improved by annealing the films at 600-1000 oC for 8 hours, with new phase formation along the interface at 1000 oC. Our physical property characterization indicates increased ferromagnetism and polarization after 600 oC, but a change in the magnetic state to likely ferrimagnetism, and a loss of polarization after the 1000 oC treatment. Our results suggest that the ferroic domain properties of the NiTiO3 films can be favorably altered by post-synthesis heat treatment at the proper temperature to manipulate interfacial strain and enhance the multiferroic properties. Improvement in the ferroic properties can be explained by a combination of crystallite growth, interfacial strain relief, and thermodynamic phase stability arguments. At the same time, exceeding temperatures may drive the system to a thermodynamically more favored crystalline order, and eventually to phase segregation and decomposition.

Varga, Tamas↗

NASA NTRS2017

Physical Properties of the Stone Meteorites: Implications for the Properties of Their Parent Bodies

The physical properties of the stone meteorites provide important clues to understanding the formation and physical evolution of material in the Solar protoplanetary disk as well providing indications of the properties of their asteroidal parent bodies. Knowledge of these properties is essential for modeling a number of Solar System processes, such as bolides in planetary atmospheres, the thermal inertia of atmosphereless solid body surfaces, and the internal physical and thermal evolution of asteroids and rock-rich icy bodies. In addition, insight into the physical properties of the asteroids is important for the design of robotic and crewed reconnaissance, lander, and sample return spacecraft missions to the asteroids. One key property is meteorite porosity, which ranges from 0% to more than 40%, similar to the range of porosities seen in asteroids. Porosity affects many of the other physical properties including thermal conductivity, speed of sound, deformation under stress, strength, and response to impact. As a result of the porosity, the properties of most stone meteorites differ significantly from those of compact terrestrial rocks, whose physical properties have been used in many models of asteroid behavior. A few physical properties, such as grain density, magnetic susceptibility, and heat capacity are not functions of porosity. Taken together, the grain density and the magnetic susceptibility can be used to classify unweathered or minimally weathered ordinary chondrites. This provides a rapid screening technique to identify heterogeneous samples, classify new samples, and identify misclassified meteorites or interlopers in strewn fields.

Chondritic meteorites↗

DOE OSTI2019

Optical properties and radiative forcing of fractal-like tar ball aggregates from biomass burning

Tar balls are frequently found in slightly aged biomass burning plumes. They are spherical in shape, have diameters between ~100 and 300 nm, are amorphous and composed mostly of oxygen and carbon. Tar balls are light absorbing and considered to be a component of brown carbon. Tar balls have been typically reported and analyzed as individual spheres; however, in a recent study, we reported the presence of significant fractions of fractal-like tar ball aggregates in fire plumes from different geographical locations. Aggregation affects the optical properties of particles; therefore, we use T-Matrix and Lorenz-Mie simulations to explore the effects of aggregation on the tar balls’ optical properties in the 350 – 1150 nm wavelength range. We also evaluate the effects of different index of refraction values available from the literature, different monomer numbers, and monomer sizes, as these are key factors determining the aggregates optical properties. Furthermore, we estimate the direct radiative forcing for low and high surface albedos. The single scattering albedo of aggregates exceed by up to 77% that of individual tar balls. The hemispherical upscatter fraction of tar ball aggregates are more than 100% larger than for individual tar balls in many cases. The top of the atmosphere simple forcing efficiency over dark surfaces shows large variabilities with differences up to ~53% between the tar ball aggregates and individual tar balls. These results demonstrate that aggregation of tar balls can have a significant impact on their optical properties and radiative forcing.

Tar balls, aggregates, brown carbon, biomass burni↗

DOE OSTI2017

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Furthermore, once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO{sub 4}.

The ability to engineer a photoelectrode surface is pivotal for optimizing the properties of any photoelectrode used for solar fuel production. Altering crystal facets exposed on the surface of photoelectrodes has been a major strategy to modify their surface structure. However, there exist numerous ways to terminate the surface even for the same facet, which can considerably alter the photoelectrode properties. Here we report tightly integrated experimental and computational investigations of epitaxial BiVO4 photoelectrodes with vanadium- and bismuth-rich (010) facets. Our study demonstrates that even for the same facet the surface Bi:V ratio has a remarkable impact on the interfacial energetics and photoelectrochemical properties. We also elucidate the microscopic origins of how the surface composition can affect the photoelectrochemical properties. This study opens an unexplored path for understanding and engineering surface energetics via tuning the surface termination/composition of multinary oxide photoelectrodes.

Lee, Dongho↗

DOE OSTI2016

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

Reddy, Sandeep K. (ORCID:0000000214586853)↗

DOE OSTI2022

Invariant surface elastic properties in FCC metals and their correlation to bulk properties revealed by machine learning methods

In this work, we present a combination of machine-learned models that predicts the surface elastic properties of general free surfaces in face-centered cubic (FCC) metals. These models are built by combining a semi-analytical method based on atomistic simulations to calculate surface properties with the artificial neural network (ANN) method or the boosted regression tree (BRT) method. The latter is also used to link bulk properties and surface orientation to surface properties. The surface elastic properties are represented by their invariants considering plane elasticity within a polar method. The resulting models are shown to accurately predict the surface elastic properties of seven pure FCC metals (Cu, Ni, Ag, Au, Al, Pd, Pt). The BRT model reveals the correlations between bulk and corresponding surface properties in terms of invariants, which can be used to guide the design of complex nano-sized particles, wires and films. Finally, by expressing the surface excess energy density as a function of surface elastic invariants, fast predictions of surface energy as a function of in-plane deformations can be made from these model constructs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Enhancing the multi-functional properties of renewable lignin carbon fibers via defining the structure–property relationship using different biomass feedstocks

Lignin has been explored extensively as a renewable precursor for carbon materials, considering its abundance as a major component of plant cell walls and its sustainability as a byproduct of both lignocellulosic biorefinery and the paper-making industry. Despite the extensive efforts to define the process–property relationship, it remains largely unknown how lignin biosynthesis and its chemistry would impact the resultant carbon fiber properties, for both mechanical and electroconductive performances. Such inadequate understanding fundamentally limits feedstock design and selection to improve carbon fiber properties toward broader commercial applications. Using lignin from a broad range of biomass feedstocks for carbon fiber manufacturing, we have fundamentally explored the structure–function relationship between lignin chemistry and carbon fiber performance. Specifically, lignin extracted from hardwood (sugar maple), softwood (loblolly pine and red cedar), and herbaceous plants (corn stover and switchgrass) was used for carbon fiber manufacturing, considering the very different lignin structures from these feedstocks. Linear regression models were established to define the relationship between carbon fiber mechanical properties and lignin structural characteristics. The results highlighted that the content of β-O-4 linkages correlates significantly with the tensile strength and elastic modulus of lignin carbon fibers, indicating that more linear β-O-4 linkages would promote the carbon fiber mechanical performance. Moreover, electroconductive properties are essential for broader energy device application of lignin-based carbon fibers, yet the mechanisms controlling their electroconductivity are largely unknown. Furthermore, we hereby demonstrated that a higher β-O-4 content also promotes the electroconductivity of lignin carbon fibers. Microstructure analysis further revealed that the crystallite size and content of the pre-graphitic turbostratic carbon structure in lignin-based carbon fibers were enhanced as the β-O-4 linkages increased. The content of β-O-4 linkages has shown a strong correlation with the crystallite content in a linear regression model. This study thus revealed the underlying mechanisms regarding how the lignin structure in planta defines the resultant carbon fiber properties. Moreover, the study also highlighted the correlation between the mechanical and electroconductive properties of lignin-based carbon fibers, both of which were defined by the lignin structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Learning interpretable surface elasticity properties from bulk properties via neural network equation learners

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.

Equation learning↗

DOE OSTI2018

Anisotropic magnetic properties of the triangular plane lattice material TmMgGaO4

Highlights: • TmMgGaO{sub 4} crystallizes in the R-3m space group with the YbFe{sub 2}O{sub 4} structure. • TmMgGaO{sub 4} exhibits geometric magnetic frustration with no ordering down to 1.8 K. • Magnetic properties of TmMgGaO{sub 4} are highly anisotropic. - Abstract: The crystal growth, structure, and basic magnetic properties of TmMgGaO{sub 4} are reported. The Tm ions are located in a planar triangular lattice consisting of distorted TmO{sub 6} octahedra, while the Mg and Ga atoms randomly occupy intermediary bilayers of M-O triangular bipyramids. The Tm ions are positionally disordered. The material displays an antiferromagnetic Curie Weiss theta of ∼−20 −25 K, with no clear ordering visible in the magnetic susceptibility down to 1.8 K; the structure and magnetic properties suggest that ordering of the magnetic moments is frustrated by both structural disorder and the triangular magnetic motif. Single crystal magnetization measurements indicate that the magnetic properties are highly anisotropic, with large moments measured perpendicular to the triangular planes. At 2 K, a broad step-like feature is seen in the field-dependent magnetization perpendicular to the plane on applied field near 2 T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗