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He, Xu

Publications and source records attributed to He, Xu.

14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tunable Collective Excitations in Epitaxial Perovskite Nickelates

The formation of plasmons through the collective excitation of charge density has generated intense discussions, offering insights to fundamental sciences and potential applications. While the underlying physical principles have been well-established, the effects of multibody interactions and orbital hybridization on plasmonic dynamics remain understudied. Here, in this work, we present the observation of conventional metallic and correlated plasmons in epitaxial La 1-x Sr x NiO 3 (LSNO) films with varying Sr doping concentrations (x = 0, 0.125, 0.25), unveiling their intriguing evolution. Unlike samples at other doping concentrations, the x = 0.125 intermediate doping sample does not exhibit the correlated plasmons despite showing high optical conductivity. Through experimental investigation using spectroscopic ellipsometry and X-ray absorption spectroscopy, that is further supported by theoretical calculations, the O2p-Ni3d orbital hybridization for x = 0.125 is found to be significantly enhanced, alongside a considerable weakening of its effective interaction comprising long-range Coulomb and variable interaction, U*. These factors account for the absence of correlated plasmons and the high optical conductivity observed in LSNO(0.125). Our findings highlight the significant impact of orbital hybridization on the electronic structures and the formation of quasiparticles in strongly correlated systems, opening new paths for plasmonic-based engineering research.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thin‐Film Organic Heteroepitaxy

Abstract Incorporating crystalline organic semiconductors into electronic devices requires understanding of heteroepitaxy given the ubiquity of heterojunctions in these devices. However, while rules for commensurate epitaxy of covalent or ionic inorganic material systems are known to be dictated by lattice matching constraints, rules for heteroepitaxy of molecular systems are still being written. Here, it is found that lattice matching alone is insufficient to achieve heteroepitaxy in molecular systems, owing to weak intermolecular forces that describe molecular crystals. It is found that, in addition, the lattice matched plane also must be the lowest energy surface of the adcrystal to achieve one‐to‐one commensurate molecular heteroepitaxy over a large area. Ultraviolet photoelectron spectroscopy demonstrates the lattice matched interface to be of higher electronic quality than a disordered interface of the same materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evading strength and ductility trade-off in an inverse nacre structured magnesium matrix nanocomposite

Mimicking nacre structure is an often-used strategy for developing materials which combine high strength and high toughness. Here, a novel strategy, named inverse nacre structure, is proposed where elongated and curled soft constituents are embedded in a matrix of hard constituent to form an ordered brick-and-mortar arrangement. This strategy is demonstrated in a particle reinforced metal matrix composite, using pure Mg as the soft phase and SiC nanoparticle reinforced Mg as the hard phase. In this work, the resulting nanocomposite yields high strength, and especially high tensile elongation which is five times that of the homogeneous counterpart. The superior comprehensive strengthening-toughening effect originates from the tailored inverse nacre structure which enables a stable microcrack-multiplication process by sufficiently promoting strain hardening so as to avoid any significant decrease in post-ultimate tensile strength. This strategy, while demonstrated here for the specific case of particle reinforced Mg, is not restricted to any particular material system but constitutes a generic pathway for the development of high-performance materials for engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of coolant temperature on the combustion characteristics and emissions of a stratified-charge direct-injection spark-ignition engine fueled with E30

The direct injection spark ignition (DISI) engine has received considerable attention due to its potential to increase the power density of traditional spark ignition engines while significantly improving fuel economy through lean, unthrottled combustion. However, the market introduction of DISI engines operated in a lean combustion mode is inhibited by their unsatisfactory emissions, especially during cold start conditions that make proper mixture formation more challenging. Ethanol-blended gasoline, now a widely used fuel, makes the cold start of a DISI engine more difficult, leading to higher HC and soot emissions because of the high latent heat of vaporization of ethanol relative to gasoline. This work investigated the impact of coolant temperature on the characteristics of combustion and emissions in a stratified-charge DISI engine fueled with an E30 fuel (i.e. 30% ethanol in gasoline), while the coolant temperature was alternated between four levels (45, 60, 75, and 90 °C) to simulate different conditions throughout the warm-up process. The experiments showed that the coolant temperature affected the post-spark inflammation time, as well as the speed, intensity, and stability of the combustion process in the engine. When the coolant temperature rose, the engine produced more NOX and less CO, PM and HC. In addition, high-speed direct photography was used to obtain crank-angle resolved images of fuel sprays and flames in the cylinder. As the coolant temperature rose, the liquid spray lengths became shorter, reducing the possibility of wall wetting, and reduced irradiance from soot particles also indicated less nonpremixed combustion. The in-cylinder imaging results are consistent with the observed combustion and emission characteristics and shed light on the underlying processes. Finally, some potential solutions to the emissions challenges faced here could be either raising in-cylinder temperatures by using trapped residuals or modifying the injection schedule, for example by increasing the number of injections or to inject later in the cycle into a higher-density environment.

42 ENGINEERING↗
DOE OSTI2021

Analytical models of the strength and ductility of CNT reinforced metal matrix nano composites under elevated temperatures

Carbon nanotubes (CNTs) can greatly enhance the strength of metal matrix composites while resulting in ductility loss. This strength-ductility tradeoff dilemma always confines the development of material design and real-life applications. Here in this work, a temperature dependent strengthening analytical model is proposed for CNT reinforced metal matrix composites which considers three common strengthening mechanisms: Orowan looping effect, thermal expansion mismatch effect, and load bearing effect. The proposed model can predict composite material strength with different volume fractions of CNTs and under different temperatures. Combining the strengthening model with the stress based modified Mohr-Coulomb (sMMC) ductile fracture model, a ductility analytical model is then derived. This ductility analytical model includes the influences of temperature, multi-axial stress loading conditions, as well as the aforementioned three strengthening mechanisms. A good agreement has been achieved between literature published experimental data and analytical predictions for both composite material strength and ductility loss. The proposed two analytical models can provide a straightforward way to study the strength-ductility relationship for CNT reinforced metal matrix composites over a wide range of temperatures and different stress states, and then provide guidance on new material design and processing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ability of Particulate Matter Index to describe sooting tendency of various gasoline formulations in a stratified-charge spark-ignition engine

This study investigates the ability of Particulate Matter Index (PMI) to describe the sooting behavior of various gasoline formulations in a stratified-charge (SC) spark-ignition engine. Specifically, the engine was operated at 2000 rpm with an intake pressure of 130 kPa where soot formation is known to primarily occur in the bulk gases. Exhaust soot emissions were measured for nine test fuels at various exhaust gas recirculation levels. A comparison between measured soot levels and PMI shows that PMI is a relatively poor predictor of the sooting tendency of the tested fuels under lean SC combustion. Among the fuels, three fuels, namely the diisobutylene blend, High Olefin, and E30 fuels exhibit measured soot behavior opposite of that predicted by PMI. Optical diagnostics were utilized to further investigate the in-cylinder phenomena for these three fuels. Analysis of natural luminosity and diffused back-illumination extinction imaging suggests that fuel-induced differences in the amount of soot formed are responsible for a majority of the discrepancy in measured versus predicted sooting tendency. Fuel-induced differences in soot oxidation and spray development seem to play minor roles. Because the combustion and air-fuel mixing processes for lean SC combustion are different from conventional stoichiometric operation it is hypothesized that the PMI correlation needs to be modified to account for differences in stoichiometric air-fuel ratio and level of oxygenation between fuels. Furthermore, the role of fuel volatility in PMI possibly needs to be de-emphasized for SC operation with fuel injection into compression-heated gases.

42 ENGINEERING↗
DOE OSTI2020

Predicting ductility of Mg/SiCp nanocomposite under multiaxial loading conditions based on unit cell modeling

This article presents an investigation on the ductility of Mg/SiCp under nine different multiaxial loading conditions based on a unit cell (or called representative volumetric element, RVE) finite element model. The constitutive relationship of magnesium matrix is characterized by a model combined Lode angle dependent plasticity model with the CPB06 plasticity model, which is able to describe the tension-compression asymmetry in magnesium matrix. The debonding of the matrix-particle interface and matrix fracture are considered by the modified Mohr-Coulomb (MMC) fracture model. Simulation results show that the interface debonding and subsequent matrix fracture are responsible for the ductility and fracture of nanocomposite. The computational results with parametric studies are compared and well correlated with experimental data, and it finally gives a stress-based full fracture locus of Mg/SiCp nanocomposite.

42 ENGINEERING↗