Spatiotemporal energy infrastructure datasets for the United States: A review
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Tavakkoli, Sakineh↗
SEARCH · Engineering Papers
Results for “type transport”
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Characterizing Binding Interactions That Are Essential for Selective Transport through the Nuclear Pore Complex
Specific macromolecules are rapidly transported across the nuclear envelope via the nuclear pore complex (NPC). The selective transport process is facilitated when nuclear transport receptors (NTRs) weakly and transiently bind to intrinsically disordered constituents of the NPC, FG Nups. These two types of proteins help maintain the selective NPC barrier. To interrogate their binding interactions in vitro, we deployed an NPC barrier mimic. We created the stationary phase by covalently attaching fragments of a yeast FG Nup called Nsp1 to glass coverslips. We used a tunable mobile phase containing NTR, nuclear transport factor 2 (NTF2). In the stationary phase, three main factors affected binding: the number of FG repeats, the charge of fragments, and the fragment density. We also identified three main factors affecting binding in the mobile phase: the avidity of the NTF2 variant for Nsp1, the presence of nonspecific proteins, and the presence of additional NTRs. We used both experimentally determined binding parameters and molecular dynamics simulations of Nsp1FG fragments to create an agent-based model. The results suggest that NTF2 binding is negatively cooperative and dependent on the density of Nsp1FG molecules. Our results demonstrate the strengths of combining experimental and physical modeling approaches to study NPC-mediated transport.
59 BASIC BIOLOGICAL SCIENCES↗
Drop Analysis of the Advanced Test Reactor Fresh Fuel Shipping Container with Heavier Low-Enriched Uranium Fuel Contents
The Advanced Test Reactor Fresh Fuel Shipping Container (ATR FFSC) is a rectangular stainless steel container used for shipping radioactive material. The container is described in the ATR FFSC Safety Analysis Report (SAR). Per the ATR FFSC SAR, the ATR FFSC is designated a Type AF-96 packaging per the definition of 10 CFR §71.4, and was originally designed to transport high enriched uranium (HEU) reactor fuel elements for the Advanced Test Reactor (ATR), the Advanced Test Reactor Critical (ATRC) facility, the Massachusetts Institute of Technology Reactor (MITR), and the University of Missouri Research Reactor (MURR). The Department of Energy, National Nuclear Security Administration’s (NNSA), Office of Material Management and Minimization (M3) is working with the Idaho National Laboratory (INL) to develop and qualify new low enriched uranium (LEU) fuels and technologies for use in the ATR, ATRC, MITR, and MURR reactors. The LEU fuel elements will weigh significantly more than the current HEU designs and, combined with their associated Fuel Handling Enclosures for packaging, some configurations will exceed the 50 lbf used in the ATR FFSC qualifying drop tests. There are LEU versions of MITR, MURR, and ATR fuel elements. However, for this evaluation, drop analysis of the ATR FFSC with only the heavier ATR Low Enrichment (LOWE) fuel element is considered in this evaluation because the LOWE fuel element is the heaviest of the considered LEU fuel elements. The ATR HEU fuel element and the ATR LOWE fuel element are identical in every design aspect except for the fuel meat inside the 19 fuel plates. The LEU fuel meats are made using a U-10Mo high-density foil rather than uranium dispersed in aluminum in the HEU fuel elements. The high density of the uranium in the LEU fuel meat increases the LOWE fuel element weight to just under 44 lbf (versus the 22.1 lbf weight of the tested ATR HEU fuel element). ATR fuel elements are placed in a thin-gauge aluminum weldment called a "Fuel Handling Enclosure" during packaging. The Fuel Handling Enclosure is used to cover and protect the element during loading and unloading operations. The ATR Fuel Handling Enclosure weighs about 15 lbf per the drawings in the ATR FFSC SAR and the weight is accounted for in this evaluation. Transporting the heavier LEU fuel elements require evaluation of two issues. The first is the effect of the increased mass of the LEU fuel elements on the survivability of the ATR FFSC package following the requisite drop qualifications. The second is the effect of the increased mass of the fuel plates on the fuel element during the same drops. The ATR FFSC containing an ATR HEU fuel element in an ATR Fuel Handling Enclosure was physically dropped multiple times to qualify the container as a Type AF-96 package. The ATR FFSC SAR describes the drop tests performed with an actual ATR HEU fuel element weighing 22.1 lbf contained in a 14.3 lbf Fuel Handling Enclosure for a total payload of 36.4 lbf. Those drop tests showed that the ATR FFSC maintained containment of the ATR HEU fuel element and the fuel element was not significantly damaged. (Containment herein is not defined as a leak tight but is retention of the radioactive contents.) The purpose of the evaluation is to analytically show that, for a similar set of tests, the ATR FFSC maintains containment of the heavier ATR LOWE fuel element and to assess the damage to the fuel element during the drops. The approach was to create finite element analysis (FEA) models that produce the same results as the physical drops. Those models were then used as the benchmarks for the follow-on analyses using the heavier contents. FEA models of the drops of ATR FFSC using up to a 115 lbf fuel element were run and evaluated. Likewise, drops of a LOWE fuel element weighing 44 lbf in the ATR FFSC were run and evaluated. It is important to note that this report was done at the quality level necessary to be included in a nuclear facility safety basis. However, it is not the intent of this report to conclude the suitability of the ATR FFSC for transporting the heavier payloads. This report only describes the results of the FEA as related to the required drop scenarios. Incorporation of the FEA into the safety basis will be evaluated by the ATR FFSC design authority. The physical drop tests of the HEU fuel element and FEA drop analysis for the LOWE fuel element showed noteworthy damage to the fuel plates. An aluminum protective block was conceived to mitigate the damage. The concept requires the blocks to be placed in the fuel element between the end boxes and fuel plates. Additional FEA drop analyses were performed using the protective block. The addition of the blocks is primarily intended to mitigate the damage to the LOWE fuel element fuel plates. However, FEA drop analyses of the ATR HEU fuel element with the blocks were also performed and included for information.
42 ENGINEERING↗
Evolution of structure and transport properties of the Ba 8 Cu 16 P 30 clathrate-I framework with the introduction of Ga
Two type-I clathrates were synthesized by introducing Ga into the framework of the Ba 8 Cu 16 P 30 type-I clathrate. The introduction of minute amounts of Ga, 1.9% Ga/M total (where M total = Cu + Ga), resulted in the disturbance of the completely ordered Pbcn superstructure of Ba 8 Cu 16 P 30 . Ba 8 Cu 15.43(2) Ga 0.3 P 30.26(3) crystallizes in a partially ordered orthorhombic Pmna clathrate-I superstructure with five out of 15 framework sites being jointly occupied by metal+phosphorus. Increasing the Ga content resulted in all framework sites being occupied by metal + phosphorus in the archetype cubic Pm n clathrate-I crystal structure of Ba 8 Cu 14.5(3) Ga 1.3 P 30.2(4) with 8.2% Ga/M total . A combination of energy dispersive x-ray spectroscopy, inductively coupled plasma mass spectroscopy, and single crystal x-ray diffraction was used to determine the structures alongside the compositions. The positional disorder was verified by 31 P solid state NMR spectroscopy. Characterization of the transport properties indicated that the Ga-substituted samples exhibit higher Seebeck coefficients and electrical resistivities compared to its pristine counterpart, in line with the expected reduction of the hole concentration due to Ga/Cu substitution. Moderate improvements in the thermoelectric power factor and overall figure-of-merit were observed for samples with 6.9% and 3.8% Ga/M total as compared to those for the pristine Ba 8 Cu 16 P 30 clathrate. Finally, band structure calculations shed light on how Ga substitution affects the electronic structure and thermoelectric properties of studied clathrates.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nanoscale laser flash measurements of diffuson transport in amorphous Ge and Si
The thermal properties of amorphous materials have attracted significant attention due to their technological importance in electronic devices. In addition, the disorder-induced breakdown of the phonon gas model makes vibrational transport in amorphous materials a topic of fundamental interest. In the past few decades, theoretical concepts, such as propagons, diffusons, and locons, have emerged to describe different types of vibrational modes in disordered solids. However, experiments can struggle to accurately determine which types of vibrational states carry the majority of the heat. In this study, we use nanoscale laser flash measurements (front/back time-domain thermoreflectance) to investigate thermal transport mechanisms in amorphous Ge and amorphous Si thin-films. We observe a nearly linear relationship between the amorphous film’s thermal resistance and the film’s thickness. The slope of the film’s thermal resistance vs thickness corresponds to a thickness-independent thermal conductivity of 0.4 and 0.6 W/(m K) for a-Ge and a-Si, respectively. This result reveals that the majority of heat currents in amorphous Si and Ge thin films prepared via RF sputtering at room temperature are carried by diffusons and/or propagons with mean free paths less than a few nanometers.
36 MATERIALS SCIENCE↗
A small number of point mutations confer formate tolerance in Shewanella oneidensis
ABSTRACT Microbial electrosynthesis (MES) is a sustainable approach to chemical production from CO 2 and clean electricity. However, limitations in electron transfer efficiency and gaps in understanding of electron transfer pathways in MES systems prevent full realization of this technology. Shewanella oneidensis could serve as an MES biocatalyst because it has a well-studied, efficient transmembrane electron transfer pathway. A key first step in MES in this organism could be CO 2 reduction to formate. However, we report that wild-type S. oneidensis does not tolerate high levels of formate. In this work, we created and characterized formate-tolerant strains of S. oneidensis for further engineering and future use in MES systems through adaptive laboratory evolution. Two different point mutations in a gene encoding a predicted sodium-dependent bicarbonate transporter and a DUF2721-containing protein separately confer formate tolerance to S. oneidensis . The mutations were further evaluated to understand their role in improving formate tolerance. We also show that the wild-type and mutant versions of the putative sodium-dependent bicarbonate transporter improve formate tolerance of Zymomonas mobilis , indicating the potential of transferring this formate tolerance phenotype to other organisms. IMPORTANCE Shewanella oneidensis is a bacterium with a well-studied, efficient extracellular electron transfer pathway. This capability could make this organism a suitable host for microbial electrosynthesis using CO 2 or formate as feedstocks. However, we report here that formate is toxic to S. oneidensis , limiting the potential for its use in these systems. In this work, we evolve several strains of S. oneidensis that have improved formate tolerance, and we investigate some mutations that confer this phenotype. The phenotype is confirmed to be attributed to several single point mutations by transferring the wild-type and mutant versions of each gene to the wild-type strain. Finally, the formate tolerance mechanism of one variant is studied using structural modeling and expression in another host. This study, therefore, presents a simple method for conferring formate tolerance to bacterial hosts.
Cross, Megan C. Gruenberg (ORCID:0000000291589900)↗
Model Light Curves for Type Ib and Ic Supernovae
Using the Monte Carlo code SEDONA, multiband photometry and spectra are calculated for supernovae derived from stripped helium stars with presupernova masses of 2.2 to 10.0 M ⊙ . The models are representative of evolution in close binaries and have previously been exploded using a parameterized one-dimensional model for neutrino transport. A subset, those with presupernova masses in the range of 2.2–5.6 M⊙, have many properties in common with observed Type Ib and Ic supernovae, including a median ejected mass near 2 M ⊙ , explosion energies near 1 × 10 51 erg, typical 56 Ni masses of 0.07–0.09 M ⊙ , peak times of about 20 days, and a narrow range for the V - R color index 10 days post-V-maximum near 0.3 mag. The median peak bolometric luminosity, near 10 42.3 erg s -1 , is fainter, however, than several observational tabulations, and the brightest explosion has a bolometric luminosity of only 10 42.50 erg s -1 . The brightest absolute B, V, and R magnitudes at peak are -17.2, -17.8, and -18.0. These limits are fainter than some allegedly typical Type Ib and Ic supernovae and could reflect problems in our models or in the observational analysis. Helium stars with lower and higher masses also produce interesting transients that may have been observed, including fast, faint, blue transients and long, red, faint Type Ic supernovae. New models are specifically presented for SN 2007Y, SN 2007gr, SN 2009jf, LSQ 13abf, SN 2008D, and SN 2010X.
79 ASTRONOMY AND ASTROPHYSICS↗
Gene Amplification, Laboratory Evolution, and Biosensor Screening Reveal MucK as a Terephthalic Acid Transporter in Acinetobacter baylyi ADP1
Microbial terephthalic acid (TPA) catabolic pathways are conserved among the few bacteria known to turnover this xenobiotic aromatic compound. However, to date there are few reported cases in which this pathway has been successfully expressed in heterologous hosts to impart efficient utilization of TPA as a sole carbon source. In this work, we aimed to engineer TPA conversion in Acinetobacter baylyi ADP1 via the heterologous expression of catabolic and transporter genes from a native TPA-utilizing bacterium. Specifically, we obtained ADP1-derived strains capable of growing on TPA as the sole carbon source using chromosomal insertion and targeted amplification of the tph catabolic operon from Comamonas sp. E6. Adaptive laboratory evolution was then used to improve growth on this substrate. TPA consumption rates of the evolved strains, which retained multiple copies of the tph genes, were ~0.2 g/L/h (or ~1 g TPA/g cells/h), similar to that of Comamonas sp. E6 and almost 2-fold higher than that of Rhodococcus jostii RHA1, another native TPA-utilizing strain. To evaluate TPA transport in the evolved ADP1 strains, we engineered a TPA biosensor consisting of the transcription factor TphR and a fluorescent reporter. In combination with whole-genome sequencing, the TPA biosensor revealed that transport of TPA was not mediated by the heterologous proteins from Comamonas sp. E6. Instead, the endogenous ADP1 muconate transporter MucK, a member of the major facilitator superfamily, was responsible for TPA transport in several evolved strains in which MucK variants were found to enhance TPA uptake. Furthermore, the IclR-type transcriptional regulator DcaS was identified as a repressor of mucK expression. Overall, this work presents an unexpected function of a native protein identified through gene amplification, adaptive laboratory evolution, and a combination of screening methods. This study also provides a TPA biosensor for application in ADP1 and identifies transporter variants for use in metabolic engineering applications focused on plastic upcycling of polyesters.
59 BASIC BIOLOGICAL SCIENCES↗
Ion temperature clamping in Wendelstein 7-X electron cyclotron heated plasmas
The neoclassical transport optimization of the Wendelstein 7-X stellarator has not resulted in the predicted high energy confinement of gas fueled electron-cyclotron-resonance-heated (ECRH) plasmas as modelled in (Turkin et al 2011 Phys. Plasmas 18 022505) due to high levels of turbulent heat transport observed in the experiments. The electron-turbulent-heat transport appears non-stiff and is of the electron temperature gradient (ETG)/ion temperature gradient (ITG) type (Weir et al 2021 Nucl. Fusion 61 056001). As a result, the electron temperature T e can be varied freely from 1 keV–10 keV within the range of P ECRH = 1–7 MW, with electron density n e values from 0.1–1.5 × 10 20 m –3 . By contrast, in combination with the broad electron-to-ion energy-exchange heating profile in ECRH plasmas, ion-turbulent-heat transport leads to clamping of the central ion temperature at T i ~ 1.5 keV ± 0.2 keV. In a dedicated ECRH power scan at a constant density of $\langle n_{e} \rangle$ = 7 × 10 19 m –3 , an apparent 'negative ion temperature profile stiffness' was found in the central plasma for (r/a < 0.5), in which the normalized gradient ∇T i /T i decreases with increasing ion heat flux. The experiment was conducted in helium, which has a higher radiative density limit compared to hydrogen, allowing a broader power scan. This 'negative stiffness' is due to a strong exacerbation of turbulent transport with an increasing ratio of T e /T i in this electron-heated plasma. This finding is consistent with electrostatic microinstabilities, such as ITG-driven turbulence. Theoretical calculations made by both linear and nonlinear gyro-kinetic simulations performed by the GENE code in the W7-X three-dimensional geometry show a strong enhancement of turbulence with an increasing ratio of T e /T i . The exacerbation of turbulence with increasing T e /T i is also found in tokamaks and inherently enhances ion heat transport in electron-heated plasmas. This finding strongly affects the prospects of future high-performance gas-fueled ECRH scenarios in W7-X and imposes a requirement for turbulence-suppression techniques.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Electrification 2022 Annual Progress Report
The Electric Drive Technologies (EDT) program's mission is to conduct early-stage research and development on transportation electrification technologies that accelerate the development of cost-effective and compact electric traction drive systems that meet or exceed performance and reliability requirements of internal combustion engine (ICE)-based vehicles, thereby enabling electrification across all light-duty vehicle types. The Grid and Charging Infrastructure (G&I) program's mission is to conduct early-stage research and development on transportation electrification technologies that enable reduced petroleum consumption by light, medium, and heavy-duty vehicles. The program identifies and enables the role of vehicles in the future electrical grid.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Electrification (2023 Annual Progress Report)
This document summarizes the progress of VTO Electrification R&D projects supported during the fiscal year 2023. The Electric Drive Technologies (EDT) program’s mission is to conduct early-stage research and development on transportation electrification technologies that accelerate the development of cost-effective and compact electric traction drive systems that meet or exceed performance and reliability requirements of internal combustion engine (ICE)-based vehicles, thereby enabling electrification across all light-duty vehicle types. The Grid and Charging Infrastructure (G&I) program's mission is to conduct early-stage research and development on transportation electrification technologies that enable reduced petroleum consumption by light, medium, and heavy-duty vehicles. The program identifies and enables the role of vehicles in the future electrical grid.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Synergistic Use of Pyridine and Selenophene in a Diketopyrrolopyrrole‐Based Conjugated Polymer Enhances the Electron Mobility in Organic Transistors
Abstract To achieve semiconducting materials with high electron mobility in organic field‐effect transistors (OFETs), low‐lying energy levels (the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)) and favorable molecular packing and ordering are two crucial factors. Here, it is reported that the incorporation of pyridine and selenophene into the backbone of a diketopyrrolopyrrole (DPP)‐based copolymer produces a high‐electron‐mobility semiconductor, PDPPy‐Se. Compared with analogous polymers based on other DPP derivatives and selenophene, PDPPy‐Se features a lower LUMO that can decrease the electron transfer barrier for more effective electron injection, and simultaneously a lower HOMO that, however, can increase the hole transfer barrier to suppress the hole injection. Combined with thermal annealing at 240 °C for thin film morphology optimization to achieve large‐scale crystallite domains with tight molecular packing for effective charge transport along the conducting channel, OFET devices fabricated with PDPPy‐Se exhibit an n‐type‐dominant performance with an electron mobility (μ e ) as high as 2.22 cm 2 V −1 s −1 and a hole/electron mobility ratio (μ h /μ e ) of 0.26. Overall, this study demonstrates a simple yet effective approach to boost the electron mobility in organic transistors by synergistic use of pyridine and selenophene in the backbone of a DPP‐based copolymer.
Liu, Qian↗
Biocatalyst discovery and design for plastics deconstruction: A multi‐scale perspective
Plastic waste accumulation poses significant environmental challenges due to a lack of economical solutions for the molecular deconstruction of diverse synthetic polymers. Biological‐based degradation offers promise but is hindered by the crystallinity, hydrophobicity, and additive complexity of plastics, which restrict biocatalyst access and activity. To address these problems, we propose a multi‐scale framework that combines detailed materials characterization, optimization of plastic‐biomolecular interfacial interactions, and enhancement of biocatalytic kinetics to develop effective plastic‐deconstructing enzymes. This approach leverages principles from reaction kinetics, transport and interfacial phenomena, and enzyme engineering to systematically address barriers across diverse plastic types. Our framework aims to accelerate the discovery and optimization of biocatalysts capable of scalable, selective, and efficient deconstruction of plastic waste. These advances hold potential to enable sustainable biological recycling and upcycling pathways, contributing to global efforts in mitigating plastic pollution and promoting circular material economies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Symmetry‐Breaking Strategy Yields Dopant‐Free Small Molecule Hole Transport Materials for Inorganic Perovskite Solar Cells with 20.58% Efficiency and Outstanding Stability
Abstract Inorganic perovskites are known for their excellent photothermal stability; however, the photothermal stability of all‐inorganic n‐i‐p perovskite solar cells (PSCs) is compromised due to ion diffusion and free radical‐induced degradation caused by the use of doped spiro‐OMeTAD hole transport materials (HTMs). In this study, two isomeric donor–acceptor–donor (D–A–D) type small molecules, namely HBT and HiBT, were developed and used as dopant‐free HTMs, using 2,1,3‐benzothiadiazole or benzo[d][1,2,3]thiadiazole as acceptor moieties. The HiBT molecule, with its symmetry‐breaking features, exhibits a large dipole moment, enhanced coordination‐active sites, and a well‐aligned energy level structure, all of which contribute to passivating perovskite surface defects and improving free charge separation. As a result, inorganic CsPbI 3 PSCs with HiBT HTM achieved an impressive power conversion efficiency (PCE) of 20.58%, the highest reported for dopant‐free HTM‐based inorganic PSCs. Moreover, the enhanced hydrophobic properties of HiBT molecules, coupled with their ability to passivate perovskite surface defects, contribute to significantly improved device stability. The unencapsulated devices based on HiBT HTM retained over 83% and 80% of their initial efficiency after being stored at 85 °C for 50 days and undergoing maximum power point (MPP) tracking at 85 °C for 1100 h, respectively. These results highlight that the symmetry‐breaking strategy is an exceptionally effective approach for designing efficient, dopant‐free small molecule HTMs, significantly contributing to both the high efficiency and enhanced stability of all‐inorganic PSCs.
Chemistry↗
A noncanonical heme oxygenase specific for the degradation of c-type heme
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Li, Shuxin↗
Oceanic mixing and waves in the presence of a suspended canopy
Large-eddy simulations are analysed to determine the influence of suspended canopies, such as those formed in macroalgal farms, on ocean mixed layer (OML) deepening and internal wave generation. In the absence of a canopy, we show that Langmuir turbulence, when compared with wind-driven shear turbulence, results in a deeper OML and more pronounced internal waves beneath the OML. Subsequently, we examine simulations with suspended canopies of varying densities located in the OML, in the presence of a background geostrophic current. Intensified turbulence occurs in the shear layer at the canopy’s bottom edge, arising from the interaction between the geostrophic current and canopy drag. Structures resembling Kelvin–Helmholtz (KH) instability emerge as the canopy shear layer interacts with the underlying stratification, radiating internal waves beneath the OML. Both intensified turbulence and lower-frequency motions associated with KH-type structures are critical factors in enhancing mixing. Consequently, the OML depth increases by up to a factor of two compared with cases without a canopy. Denser canopies and stronger geostrophic currents lead to more pronounced KH-type structures and internal waves, stronger turbulence and greater OML deepening. Additionally, vertical nutrient transport is enhanced as the OML deepens due to the presence of the canopy. Considering that the canopy density investigated in this study closely represents offshore macroalgal farms, these findings suggest a mechanism for passive nutrient entrainment conducive to sustainable farming. Overall, this study reveals the intricate interactions between the suspended canopy, turbulent mixing and stratification, underscoring their importance in reshaping OML characteristics.
Bo, Tong (ORCID:0000000260300561)↗
Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties
AMX Zintl compounds with the hexagonal ZrBeSi structure have gained significant attention for their remarkable vacancy tolerance and low thermal conductivity. Their 2D honeycomb sublattice, composed of M–X covalent bonds, is believed to contribute to high anharmonicity and unusual thermal transport properties. In this study, we explore the temperature-dependent polymorphism of YbCuBi as a model system to investigate the relationship between the structure and elastic and thermal transport properties in AMX Zintls. YbCuBi undergoes a structural transition from the “flat” Cu–Bi layers in the ZrBeSi structure to corrugated layers in the LiGaGe structure below 410 K, resulting in a distortion of its centrosymmetric structure. To probe the effects of this crystallographic transition, we employ inelastic neutron scattering and temperature-dependent resonant ultrasound spectroscopy. These experimental findings, coupled with first-principles calculations and thermal conductivity measurements, allow us to elucidate a direct relationship between corrugation of the honeycomb lattice and the observed changes in elastic and thermal transport properties. These insights can be extended to other Zintl phases with similar structure types, providing a platform for the rational design of functional materials with tailored thermal properties.
Chemical structure↗
A Noncentrosymmetric Polymorph of LuRuGe
In this work, we report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl-type structure with the space group $Ρ\bar 62m$ as determined by single-crystal X-ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi-type structure, space group Pnma ) at high temperatures. In this work, we performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γ e = 3.6 mJ K –2 mol –1 are extracted from the low-temperature specific heat data in LuRuGe. We also carried out first-principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗