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At least 109 records · Page 6

Transient Efficiency, Flexibility, and Reliability Optimization of Coal-Fired Power Plants - Final Program Review

This program developed an advanced model-based monitoring and model-predictive control algorithms for a coal fired power plant (CFPP), and deployed these algorithms in a real-time platform to demonstrate performance benefits for transient flexibility and plant operation efficiency. More specifically, the objectives were successfully achieved through a combination of (i) developing a high-fidelity transient plant model in Apros, which was used as a high-fidelity plant simulation between $100-50\% TMCR$ where TMCR denotes the turbine maximum continuous rating, i.e., baseload, (ii) developing a very fast physics-based reduced-order model (ROM) of the plant, which ran more than $100\times$ faster than real-time, enabling its use as real-time embedded model for model-based estimation (MBE) and model predictive control (MPC) (iii) implementing a real-time MBE based on ROM using a robust unscented Kalman filter (UKF) to continuously tune the ROM to match the measurements from high-fidelity Apros plant model despite significant plant-model mismatch, and thus, obtain a Digital Twin of the plant (iv) designing and implementing a real-time MPC with dual objectives of transient plant load tracking with high ramp rates and minimizing coal consumption, i.e., improving plant efficiency in the baseload-partload operation range of $100-50\% TMCR$. Each key element above was developed and tested individually, and has been reported in corresponding Topical Reports. Finally, all the individual elements were integrated in an overall closed-loop system, that was successfully tested in desktop Simulink test harness simulations with ROM or high-fidelity model as the plant. Thereafter, the Simulink implementation was used to auto-generate C-code and deploy as real-time Docker microservice containers in Linux, and validate that they can run in real-time in the hardware-in-the loop (HIL) setup and produce the same results as in Simulink. The results of the integrated simulation tests in Simulink as well as the real-time HIL deployment are documented in this final report, showing good load tracking for load ramps at $3-4\%/min$ ramp rates, and achieving up to $5.5\%$ reduction in coal relative to baseline operation at $50\% TMCR$ load. The desktop and HIL simulations show successful performance of the overall model based estimation and control solution and achieve the key objectives of the program for flexible, efficient and reliable operation of sub-critical coal fired power plants.

20 FOSSIL-FUELED POWER PLANTS↗

Advances in Molecular Beam Epitaxy Growth of Ultra-Wide Bandgap Ga2O3 Based Alloys

Gallium oxide (Ga2O3) is an emerging ultra-wide bandgap semiconductor material that has attracted attention for its potential to outperform existing SiC and GaN based devices operating at high breakdown voltages and high temperature. Isovalent alloying of In and Al in Ga2O3 provides the ability to engineer bandgap energy and strain of the material. Alloying with Al increases the bandgap energy and the theoretically achievable Baliga's figure of merit, a key measure of a material's ultimate performance limits for high power switching devices. Alloying with In introduces compressive strain and can be used to counteract the tensile strain of Al incorporation. The resulting (AlxGa1-x-yIny)2O3 alloy can be lattice-matched to commercially available Ga2O3 wafers and has a tunable bandgap energy greater than that of Ga2O3, 4.76 eV. Such lattice-matched material can be grown arbitrarily thick without the detrimental effects of elastic strain and relaxation, making it suitable for high voltage diodes and transistors. However, efforts to synthesize isovalent alloys are complicated by their tendency to phase separate into corundum Al2O3 or bixbyite In2O3. Literature reports of the quaternary (AlxGa1-x-yIny)2O3 are limited to <1% unintentional indium incorporation in In-catalyzed (AlxGa1-x)2O3. The primary limitation to quaternary growth is the limited incorporation of indium at elevated growth temperatures. This limited incorporation is due to both the volatility of indium oxide and Al and Ga cation exchange reactions which replace indium in In2O3. We report on the development of a novel high-throughput molecular beam epitaxy (MBE) technique to screen the growth conditions for the ternary alloy (InyGa1-y)2O3, and the application of these findings to the first successful synthesis of phase pure monoclinic (AlxGa1-x-yIny)2O3 by MBE. By leveraging the unique sub-oxide chemistry of Ga2O3 and in-situ monitoring of crystal properties by reflection high-energy electron diffraction (RHEED), a cyclical growth and etch-back method is developed and applied to rapidly characterize the (InyGa1-y)2O3 growth space. This cyclical method provides approximately 10x increase in experimental throughput and up to 46x improvement in Ga2O3 substrate utilization. Appropriate growth conditions for monoclinic (InyGa1- y)2O3 are identified by machine learning analysis of RHEED patterns and targeted growths are characterized ex-situ to confirm improved In incorporation. These growth conditions are then combined with established (AlxGa1-x)2O3 growth conditions to grow quaternary (AlxGa1-x-yIny)2O3 with Al mole fractions ranging from 1.4% - 24.4% and In mole fractions ranging from 3.1% to 15.5%. The chemical and optical properties of the alloys are investigated by XRD, XPS, and spectroscopic ellipsometry. A lattice-matched (AlxGa1-x-yIny)2O3 alloy is examined by 4D-STEM and the chemical and physical uniformity of Al and In incorporation are discussed.

alloy↗

Formation of Mn-rich interfacial phases in Co 2 Fe x Mn 1-x Si thin films

Here, we report the formation of Mn-rich regions at the interface of Co 2 Fe x Mn 1-x Si thin films grown on GaAs substrates by molecular beam epitaxy (MBE). Scanning transmission electron microscopy (STEM) with electron energy loss (EEL) spectrum imaging reveals that each interfacial region: (1) is 1–2 nm wide, (2) occurs irrespective of the Fe/Mn composition ratio and in both Co-rich and Co-poor films, and (3) displaces both Co and Fe indiscriminately. We also observe a Mn-depleted region in each film directly above each Mn-rich interfacial layer, roughly 3 nm in width in the x = 0 and x = 0.3 films, and 1 nm in the x = 0.7 (less Mn) film. We posit that growth energetics favor Mn diffusion to the interface even when there is no significant Ga interdiffusion into the epitaxial film. Element-specific X-ray magnetic circular dichroism (XMCD) measurements show larger Co, Fe, and Mn orbital to spin magnetic moment ratios compared to bulk values across the Co 2 Fe x Mn 1-x Si compositional range. The values lie between reported values for pure bulk and nanostructured Co, Fe, and Mn materials, corroborating the non-uniform, layered nature of the material on the nanoscale. Finally, SQUID magnetometry demonstrates that the films deviate from the Slater-Pauling rule for uniform films of both the expected and the measured composition. The results inform a need for care and increased scrutiny when forming Mn-based magnetic thin films on III-V semiconductors like GaAs, particularly when films are on the order of 5 nm or when interface composition is critical to spin transport or other device applications.

36 MATERIALS SCIENCE↗

Toward Tunable Magnetic Dirac Semimetals: Mn Doping of Cd 3 As 2

Magnetic impurities provide a route toward increasing functionality in electronic materials, often enabling new device concepts and architectures. In the case of topological semimetals, dilute magnetic doping presents a particularly attractive approach for inducing a Dirac to Weyl phase change via time reversal symmetry breaking. However, efforts to realize changes in the electronic structure have been limited by challenges in incorporating magnetic impurities into crystals with sufficiently high electron mobilities to detect them via transport or spectroscopic techniques. Here, we demonstrate incorporation of Mn into Cd 3 ⁢As 2 Dirac semimetal thin films grown by molecular beam epitaxy (MBE). Using As-rich growth conditions and [001] oriented thin films, Mn compositions of >10% are achieved. Films contain uniform distributions of Mn with no evidence of secondary phases and exhibit electron mobilities greater than 10 000–30 000 cm 2 /Vs up to 5% Mn. An evolution in the magnetization behavior along with the emergence of a second quantum oscillation frequency at low Mn concentrations provide preliminary evidence of Mn-induced changes in the electronic structure that are consistent with a Weyl phase. This work demonstrates the potential of magnetically doping topological semimetal thin films and a pathway for synthesizing them.

36 MATERIALS SCIENCE↗

Monolayer Superconductivity and Tunable Topological Electronic Structure at the Fe(Te,Se)/Bi 2 Te 3 Interface

The interface between 2D topological Dirac states and an s-wave superconductor is expected to support Majorana-bound states (MBS) that can be used for quantum computing applications. Realizing these novel states of matter and their applications requires control over superconductivity and spin-orbit coupling to achieve spin-momentum-locked topological interface states (TIS) which are simultaneously superconducting. While signatures of MBS have been observed in the magnetic vortex cores of bulk FeTe 0.55 Se 0.45 , inhomogeneity and disorder from doping make these signatures unclear and inconsistent between vortices. In this work, superconductivity is reported in monolayer (ML) FeTe 1–y Se y (Fe(Te,Se)) grown on Bi 2 Te 3 by molecular beam epitaxy (MBE). Spin and angle-resolved photoemission spectroscopy (SARPES) directly resolve the interfacial spin and electronic structure of Fe(Te,Se)/Bi 2 Te 3 heterostructures. For y = 0.25, the Fe(Te,Se) electronic structure is found to overlap with the Bi 2 Te 3 TIS and the desired spin-momentum locking is not observed. In contrast, for y = 0.1, reduced inhomogeneity measured by scanning tunneling microscopy (STM) and a smaller Fe(Te,Se) Fermi surface with clear spin-momentum locking in the topological states are found. Hence, it is demonstrated that the Fe(Te,Se)/Bi 2 Te 3 system is a highly tunable platform for realizing MBS where reduced doping can improve characteristics important for Majorana interrogation and potential applications.

36 MATERIALS SCIENCE↗

3D Quantum Anomalous Hall Effect in Magnetic Topological Insulator Trilayers of Hundred‐Nanometer Thickness

Magnetic topological states refer to a class of exotic phases in magnetic materials with the non-trivial topological property determined by magnetic spin configurations. An example of such states is the quantum anomalous Hall (QAH) state, which is a zero magnetic field manifestation of the quantum Hall effect. Current research in this direction focuses on QAH insulators with a thickness of less than 10 nm. Here, molecular beam epitaxy (MBE) is employed to synthesize magnetic TI trilayers with a thickness of up to ≈106 nm. It is found that these samples exhibit well-quantized Hall resistance and vanishing longitudinal resistance at zero magnetic field. By varying the magnetic dopants, gate voltages, temperature, and external magnetic fields, the properties of these thick QAH insulators are examined and the robustness of the 3D QAH effect is demonstrated. The realization of the well-quantized 3D QAH effect indicates that the nonchiral side surface states of the thick magnetic TI trilayers are gapped and thus do not affect the QAH quantization. The 3D QAH insulators of hundred-nanometer thickness provide a promising platform for the exploration of fundamental physics, including axion physics and image magnetic monopole, and the advancement of electronic and spintronic devices to circumvent Moore's law.

36 MATERIALS SCIENCE↗

Digital Tuning of the Transition Temperature of Epitaxial VO 2 Thin Films on MgF 2 Substrates by Strain Engineering

Abstract Straining the vanadium dimers along the rutile c ‐axis can be used to tune the metal‐to‐insulator transition (MIT) of VO 2 but has thus far been limited to TiO 2 substrates. In this work VO 2 /MgF 2 epitaxial films are grown via molecular beam epitaxy (MBE) to strain engineer the transition temperature ( T MIT ). First, growth parameters are optimized by varying the synthesis temperature of the MgF 2 (001) substrate ( T S ) using a combination of X‐ray diffraction techniques, temperature dependent transport, and soft X‐ray photoelectron spectroscopy. It is determined that T S values greater than 350 °C induce Mg and F interdiffusion and ultimately the relaxation of the VO 2 layer. Using the optimized growth temperature, VO 2 /MgF 2 (101) and (110) films are then synthesized. The three film orientations display MITs with transition temperatures in the range of 15–60 °C through precise strain engineering.

Howard, Sebastian A.↗

Effect of Stoichiometry on the Structure and Polarization of BaTiO 3

Barium titanate (BaTiO 3 ) is a material of interest for photonic device applications due to its strong optical non-linearity. However, BaTiO 3 -based devices have not found widespread adoption, in part due to the challenges associated with synthesizing high quality thin-films. Here, high-resolution scanning transmission electron microscope (STEM) imaging is used to investigate the atomic structure of both on- and off-stoichiometric BaTiO 3 synthesized by molecular beam epitaxy (MBE). Here, this investigation reveals an asymmetry in the way the BaTiO 3 atomic lattice accommodates off-stoichiometry growth and unveils features beyond what is expected from diffraction or surface characterization techniques. Excess titanium incorporates into the BaTiO 3 lattice to form pervasive defects despite titanium-rich films having a low surface roughness and high-quality appearance in diffraction. Excess barium forms a rough, water-soluble surface layer but does not significantly impact the quality of the BaTiO 3 lattice. STEM is used to map titanium atom displacement in real-space. The average displacement distance is 30–60 pm in the strained thin-films, higher than the <20 pm displacement in bulk BaTiO 3 . Additionally, the titanium atom displacement direction deviates from the c-axis of the unit cell, which may have implications for the material's electro-optic tensor and thus for electro-optic device design.

Cavanagh, Ashley E. [Harvard Univ., Cambridge, MA ↗

PtCoO 2 for Scaled Interconnects

Copper (Cu) interconnects are an increasingly important bottleneck in integrated circuits due to energy consumption and latency caused by the notable increase in Cu resistivity as dimensions decrease, primarily due to electron scattering at surfaces. Herein, the potential of a directional conductor, PtCoO 2 , which has a low bulk resistivity and a distinctive anisotropic structure that mitigates electron surface scattering is showcased. Thin films of PtCoO 2 of various thicknesses are synthesized by molecular beam epitaxy (MBE) coupled with a postdeposition annealing process and the superior quality of PtCoO 2 films is demonstrated by multiple characterization techniques. The thickness‐dependent resistivity curve illustrates that PtCoO 2 significantly outperforms effective Cu (Cu with TaN barriers) and Ru in resistivity below 20.0 nm with a more than 6x reduction compared to effective Cu below 6.0 nm, having a value of only 6.32 μΩ cm at 3.3 nm. It is determined that grain boundary scattering can still be improved for even lower resistivities in this material system through a combination of experiments and theoretical simulations. PtCoO 2 is therefore a highly promising alternative material for future interconnect technologies promising lower resistivities, better stability, and significant improvements in energy efficiency and latency for advanced integrated circuits.

Li, Yansong [Department of Electrical Engineering ↗

Microwave radiometer, sun-photometer and GNSS multi-comparison of integrated water vapor in Southwestern Europe

This work presents a comparison of integrated water vapor (IWV) data recorded from microwave radiometer (MWR) and sun-photometer (SP) using global navigation satellite system (GNSS) IWV as reference in five mid-latitude sites of Portugal and Spain (2003–2021). A very high correlation is obtained for both instruments (R2 between 0.94 and 0.98), although, while MWR shows a wet bias, SP exhibits a dry one. In addition, a dependence of mean bias error (MBE) and standard deviation (SD) on IWV has been observed, increasing (larger discrepancies) both indices as IWV increases. The solar zenith angle (SZA) dependence is also studied, finding slightly larger discrepancies for the MWR than for SP in comparison with GNSS for very high values of SZA. Finally, a marked seasonal dependence is observed for SP-GNSS differences, modulated by the IWV dependence explained above. In contrast, the seasonal dependence for MWR is quite weaker than it is for SP. Therefore, in spite of the excellent agreement found among the different instruments, it is recommended that: i) the dependence with IWV be studied and corrected to further increase the performance of the instruments, and ii) metadata be used to filter out situations in which the instrument cannot operate properly.

54 ENVIRONMENTAL SCIENCES↗

Electronic structure and charge-density wave transition in monolayer $\mathrm{VS}_2$

Vanadium disulfide (VS 2 ) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report synthesis of epitaxial 1T VS 2 monolayer on bilayer graphene grown by molecular-beam epitaxy (MBE). Angle-resolved photoemission spectroscopy (ARPES) measurements reveal that Fermi surface with six elliptical pockets centered at the M points shows gap opening at low temperature. Temperature-dependence of the gap size suggests existence of CDW phase transition above room temperature. Here, our observations provide important evidence to understand the strongly correlated electron physics and the related surface catalytic properties in two-dimensional transition-metal dichalcogenides (TMDCs).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Field validation of data-driven BSDF and peak extraction models for light-scattering fabric shades

Shading and daylighting systems affect cooling, heating, and lighting energy use by modulating solar radiation through the building façade. Characterizing shading systems holistically and accurately helps designers and engineers evaluate shading systems to achieve energy and non-energy performance goals. These complex fenestration systems can be modeled using Bidirectional Scattering Distribution Functions (BSDF), which map incident radiation to hemispherical distributions of outgoing radiation. Data-driven, tabulated BSDFs are derived from interpolated goniophotometer measured data, then sampled during the raytracing calculation. A peak extraction (PE) algorithm was developed to circumvent limits in BSDF angular resolution, where the specular peak is extracted during simulation by evaluating the BSDF in the through direction and surrounding region. The objective of this study was to validate this measurement and modeling workflow using field monitored data from a full scale testbed with eleven installed fabrics of different weaves, openness factors, and colors and assess the accuracy of the workflow under different adaptation and contrast conditions. Test conditions were limited to clear sky conditions with the sun in the field of view. Results showed that, for tensor tree datasets, vertical illuminance, solar luminance (2.5° apex), and daylight glare probability (DGP) were predicted to within a mean bias error (MBE) error of -456 lx (-12.3%), -3.46e5 (-38.4%), and -0.042 (-7.8%) when full PE occurred. With a binary classification of glare/ no glare, DGP was predicted accurately with a true positive rate of 0.98 and true negative rate of 1.0 using tensor tree data and less accurately with Klems BSDF data, particularly for cases of no glare. The workflow may be of insufficient accuracy to distinguish borderline performance between fabrics using the four-point glare scale, particularly under low adaptation, high contrast daylit conditions. Errors were due to reductions in peak shape and intensity across the BSDF interpolation and data reduction workflow. Future work is needed to better preserve measurement fidelity during interpolation and sampling, which in turn will improve PE performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Epitaxial Regrowth and Hole Shape Engineering for Photonic Crystal Surface Emitting Lasers (PCSELs)

In the present research, epitaxial regrowth by molecular beam epitaxy (MBE) is investigated as a fabrication process for void-semiconductor photonic crystal (PhC) surface emitting lasers (PCSELs). The PhC is patterned by electron beam lithography (EBL) and inductively coupled plasma (ICP) etch and is subsequently regrown by molecular beam epitaxy to embed a series of voids in bulk semiconductor. Experiments are conducted to investigate the effects of regrowth on air-hole morphology. The resulting voids have a distinct teardrop shape with the radius and depth of the etched hole playing a very critical role in the final regrown void’s dimensions. We demonstrate that specific hole diameters can encourage deposition to the bottom of the voids or to their sidewalls, allowing us to engineer the shape of the void more precisely as is required by the PCSEL design. A 980 nm InGaAs quantum well laser structure is optimized for low threshold lasing at the design wavelength and full device structures are patterned and regrown. An optically pumped PCSEL is demonstrated from this process.

36 MATERIALS SCIENCE↗

Epitaxial columnar growth of strain-free antiferromagnetic Weyl semimetal Mn 3 Sn on wurtzite c -plane GaN/Al 2 O 3 (0001)

Weyl semimetal thin films with excellent crystalline quality are of great interest for antiferromagnetic spintronics. Mn 3 Sn is one Weyl semimetal with great properties and promise for exciting science and applications. It has proven very challenging, however, to grow Mn 3 Sn thin films with smooth surfaces, negligible strain, and excellent crystallinity. In this work, we discuss the successful preparation of epitaxial Mn 3 Sn (0001)-oriented thin films via molecular beam epitaxial growth on c -plane wurtzite GaN which was grown by MBE on Al 2 O 3 (0001). We present the reflection high energy electron diffraction analysis along with x-ray diffraction in order to demonstrate the crystalline quality of the film, and we give atomic models to explain the epitaxial orientation relationships between the crystal lattices of the substrate, GaN layer, and Mn 3 Sn layer. Importantly, we discuss the film lattice parameters as compared to expected values, demonstrating negligible strain both in-plane and out-of-plane . Atomic force microscopy reveals an epitaxial columnar growth mode characterized by flat-top-mesa islands, while scanning tunneling microscopy shows the atomically smooth surfaces of the mesa-top structures. Finally, Rutherford backscattering informs the stoichiometry of the film as well as the layer thicknesses.

Chiral antiferromagnetic material↗

A strategy to eliminate selenium oxide islands formed on the ZnSe/GaAs epilayer

Atomically clean and smooth surfaces are essential for semiconductor device fabrication and epitaxial regrowth. In this regard, spontaneously formed oxide islands or clusters on the surfaces of II-VI semiconductor exposures to air can disrupt interface formation. Using ZnSe/GaAs heterostructures grown by molecular beam epitaxy (MBE), we investigated the effect of surface treatments in eliminating oxide islands. The samples were probed with atomic force microscopy, low-temperature photoluminescence, and scanning electron microscopy. Here, it was found that ultra-high vacuum (UHV) annealing at 200°C, regardless of annealing duration, largely removed the islands while leaving the crystallinity of the ZnSe and GaAs epilayers unaffected. UHV annealing at higher temperatures of 300°C completely removed the islands, but the optical properties of ZnSe and/or GaAs epilayers deteriorated depending on the annealing duration. Our observations provide guidance to set thermal annealing strategies for removing oxide islands from the surfaces of II-VI/III-V semiconductor heterostructures depending on the desired properties.

36 MATERIALS SCIENCE↗

Comparison of response of superconductivity to impurity concentration in UBe 13 and LuBe 13

Uhlirova et al. reported superconductivity in LuBe 13 and assigned it tentatively to be BCS-type, with specific heat measurements down to 0.45 K showing the partial onset of a bulk transition. In order to check LuBe13 for unconventional behavior, as well as to further characterize the unconventional superconductivity in UBe 13 , we have prepared and characterized down to 0.40 K three arc-melted samples each of MBe 13 , M = Lu, U, using three different purities (99.999%, 99.96%, and 99.8%) of Be but with the same high purity M (Lu or U) for all three. The measurements down to 0.40 K allow the detection of the maximum in the specific heat in all three LuBe 13 samples. The resulting superconducting properties strongly depend on impurity level in UBe 13 (40% decrease in ΔC/T c , 15% decrease in T c mid ) while the three LuBe 13 samples exhibit significantly smaller changes (10% and 5% respectively) with purity. The comparison of properties at the first two levels of purity (99.999% vs 99.96%) is even more disparate: 12% decrease in T c mid in UBe 13 vs no change in LuBe 13 . Furthermore, these results are consistent with previous results that argue for unconventional superconductivity in UBe 13 and are consistent with Uhlirova et al.‘s assignment of LuBe 13 as a conventional, BCS superconductor. More generally, this example of comparing superconducting properties vs-controlled gradations in impurity levels with two compositionally and structurally “matched” superconducting compounds (one conventional and one of to-be-determined coupling behavior) offers a new method for determining unconventional behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A machine learning method of modern urban building energy modeling: A case study of Chicago

Urban-scale building energy modeling is vital for urban planning. However, it can be challenging to assimilate reliable non-geometry building data for urban-scale modeling without extensive investment. Here, this study introduces a novel approach to developing modern urban-scale building energy stock data using geographic information systems and machine learning algorithms without necessarily requiring pre-supplied non-geometric metadata. The proposed framework integrates building footprint and height data to estimate gross floor areas, and matches each building to a pool of candidate records from ComStock or ResStock—filtered to the same county and ranked by geometric similarity—demonstrate a proof-of-concept case study in Chicago for predicting energy use intensity (EUI) using scalable datasets. The model achieved a mean bias error (MBE) of 0.08 kWh/m² and root mean square error (RMSE) of 14.84 kWh/m² under full metadata input for EUI prediction. With only location inputs, the model captured 69.2 % of EUI within predicted ranges. These results demonstrate the model’s potential to support early-stage urban planning, identify candidates for energy-efficient retrofits. By removing the dependency on detailed pre-surveys or extensive building metadata, the approach overcomes a key barrier in traditional urban-scale building energy modeling, illustrating a pathway toward broader and more cost-effective application, though further multi-city validation and improved treatment of pre-1925 buildings are needed.

Energy Use Intensity↗