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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Fractal Model for Drag Reduction on Multiscale Nonwetting Rough Surfaces

Rough surfaces in contact with a flow of fluid exhibit alternating no-slip and free shear boundary conditions at the solid–liquid and air–liquid interfaces, respectively, thereby potentially offering drag reduction benefits. The balance between the dynamic pressure in the flow and the restoring capillary pressure in the interasperity spaces determines the stability of the Cassie state of wettability and is a function of the relative extent of no-slip and free shear regions per unit surface area. In the present study, using a fractal representation of rough surface topography, an analytical model is developed to quantify the stability of the Cassie state of wettability as well as drag reduction and the friction factor for laminar flow in a rectangular channel between nonwetting multiscale rough surfaces. A systematic study is conducted to quantify the effects of fractal parameters of the surfaces and the flow Reynolds number on drag reduction and the friction factor. The studies are used to develop friction factor curves extending the classical Moody diagram to hydrophobic and superhydrophobic surfaces. On the basis of the studies, regime maps are derived for estimating the extent of drag reduction offered by hydrophobic and superhydrophobic surfaces, revealing that superhydrophobic surfaces do not always offer the best drag reduction performance. The application of the fractal model to practical topographies of nonwetting surfaces of copper, aluminum, and zinc oxide fabricated via electrodeposition and etching is also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Solar-driven evaporators for water treatment: challenges and opportunities

Solar-driven evaporation is an emerging process to acquire freshwater from saline water or wastewater, in which photothermal materials play a crucial role. Additionally, significant effort has been devoted to promoting energy conversion efficiency by material and device design. In the current review, we discuss the major factors affecting evaporator efficiency and long-term performance, including selection of photothermal materials, promotion of evaporation efficiency, and solutions to the problem of scaling. Both the material components and structure will affect the absorption and reflection of the incident light, and the evaporation efficiency can be enhanced by reducing heat loss, enlarging surface area, and recycling latent heat. Scaling can be addressed by tailoring surface properties and structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Structure analysis of supported disordered molybdenum oxides using pair distribution function analysis and automated cluster modelling

Molybdenum oxides and sulfides on various low-cost high-surface-area supports are excellent catalysts for several industrially relevant reactions. The surface layer structure of these materials is, however, difficult to characterize due to small and disordered MoO x domains. Here, it is shown how X-ray total scattering can be applied to gain insights into the structure through differential pair distribution function (d-PDF) analysis, where the scattering signal from the support material is subtracted to obtain structural information on the supported structure. MoO x catalysts supported on alumina nanoparticles and on zeolites are investigated, and it is shown that the structure of the hydrated molybdenum oxide layer is closely related to that of disordered and polydisperse polyoxometalates. By analysing the PDFs with a large number of automatically generated cluster structures, which are constructed in an iterative manner from known polyoxometalate clusters, information is derived on the structural motifs in supported MoO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stainless Steel Coating Test Report

A process was developed to coat 316L stainless steel pieces having very low levels of fixed contamination on their surface (~100 dpm/100 cm²). The coating process served to significantly decrease the likelihood of any fixed contamination becoming loose contamination due to physical shocks. Prior to coating, the stainless steel was etched with a commercial methane sulfonic acid (MSA) solution in a heated ultrasonic bath, rinsed with deionized water, cleaned with a basic detergent solution, and then rinsed with deionized water. The MSA etched the surface of the stainless-steel pieces, creating a more favorable surface on which the coating could adhere. Due to the short timeline of the project, only commercially available clear coating products were considered. The clear coating had to be wear-resistant, shock resistant, radiation resistant, and have high adhesion to the surface of the stainless steel. Adhesion of coatings to stainless steel is notoriously difficult. A commercial, high molecular weight polymer coating was found that met these requirements. The adhesion properties of this coating to stainless steel are very good, and are significantly improved by the etching process. The etching process results in a higher surface area that is free of debris and other residues, making the surface much more wetable, and at the same time creating a favorable surface topography for adhesion. The polymer in its uncured form is a low viscosity liquid. It can be applied by brush or pipette, and it cures in air alone, but heat is required to speed up curing and attain the highest performance of the cured polymer. As the project progressed, the project team became interested in the composition of the selected commercial polymer coating, and in ways that this polymer coating could be made more wear resistant and potentially more radiation resistant. Nano-particle addition was chosen as the preferred way to achieve higher performance. Therefore, a series of tests were planned and performed. This report summarizes these tests, and presents the results.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Design Considerations for Phase Change Material-Incorporated Heat Exchangers in Water Heating

In recent years, the buildings sector has seen major pushes towards decarbonization through innovations that promote deep electrification. 20% of an average household's energy use comes from water heating, and in the US, over half of all households still use gas water heaters. Of those that use electricity for water heating, the majority use resistive elements rather than heat pump water heaters (HPWHs), the latter of which use 60-70% less energy than the former. However, HPWHs tend to have larger dimensions, preventing current 50-80-gallon tanks on the market from fitting into smaller utility closets sized for 30-40 gallons, such as those found in manufactured housing. Additionally, these smaller HPWHs tend to underperform relative to their larger counterparts. One solution that addresses both space and performance concerns is thermal energy storage, and in particular, phase change materials (PCMs). This study outlines the design process used to produce novel PCM heat exchangers for use in small-volume HPWH tanks, including the identification of design constraints and performance targets relevant to real-world applications. To ensure optimal PCM utilization and tank storage capacity, this works seeks to co-maximize surface area and PCM volume; therefore, this research targets triply periodic minimal surface (TPMS) lattices, which boast enhanced heat transfer capabilities compared to traditional heat exchanger geometries. Starting with a suite of TPMS lattices, we demonstrate a systematic approach for narrowing down feasible designs that comply with identified constraints while meeting PCM performance objectives. Our current results indicate that tuning lattice properties can effectively produce geometries that provide enough energy storage to achieve a 50-gallon capacity out of a 40-gallon HPWH, even when placing the PCM heat exchanger inside the tank. Additionally, we demonstrate successful fabrication of lattices with these tuned properties.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Study on Electropolishing Conditions for 650 MHz Niobium SRF Cavity

The PIP II linear accelerator includes different types of niobium SRF cavities including 650 MHz elliptical low (0.61) and high (0.92) beta cavities. The elliptical cavity surface is processed with the electropolishing method. The elliptical cavities especially the low-$\beta$ 650 MHz cavities showed a rough equator surface after the EP was per-formed with the standard EP conditions. This work was focused to study the effect of different EP parameters, including cathode surface area, temperature and voltage, and optimize them to improve the cavity surface.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spin and orbital metallic magnetism in rhombohedral trilayer graphene

We provide a theoretical interpretation of the metallic broken spin-valley (flavor) symmetry states recently discovered in hole-doped rhombohedral trilayer (ABC) graphene in large electric displacement fields. Our conclusions about the phase diagram and phase transitions combine insights from ABC graphene electronic structure models and mean-field theory, and are guided by the precise magneto-oscillation Fermi-surface-area measurements of recent experiments. We find that the principle of momentum-space condensation plays a key role in determining Fermi-surface reconstructions enabled by broken flavor symmetries when the single-particle bands imply thin annular Fermi seas. The reconstructed Fermi sea consists of one large outer Fermi-surface-enclosed majority-flavor states in reciprocal-space area A maj and one or more small inner holelike Fermi-surface-enclosed minority-flavor states in A min that are primarily responsible for nematic order. The competing ground states (valley-Ising, valley-XY, and spin-polarized state) have different A maj /A min and exchange energy maximizes this ratio and selects valley-XY nematic metal as the lowest-energy state. Here, we discuss how the nematic pockets explain the observed fractionalization of quantum oscillation frequencies, and propose anisotropic transport and the nonlinear Hall effect as additional observables.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Performance characterization of freeform finished surfaces of potassium dihydrogen phosphate using fluid jet polishing with a nonaqueous slurry

Abstract Potassium dihydrogen phosphate (KDP) and its deuterated analog (DKDP) are unique nonlinear optical materials for high power laser systems. They are used widely for frequency conversion and polarization control by virtue of the ability to grow optical-quality crystals at apertures suitable for fusion-class laser systems. Existing methods for freeform figuring of KDP/DKDP optics do not produce surfaces with sufficient laser-induced–damage thresholds (LIDT’s) for operation in the ultraviolet portion of high-peak-power laser systems. In this work, we investigate fluid jet polishing (FJP) using a nonaqueous slurry as a sub-aperture finishing method for producing freeform KDP surfaces. This method was used to selectively polish surface areas to different depths on the same substrate with removals ranging from 0.16 μm to 5.13 μm. The finished surfaces demonstrated a slight increase in roughness as the removal depth increased along with a small number of fracture pits. Laser damage testing with 351 nm, 1 ns pulses demonstrated excellent surface damage thresholds, with the highest values in areas devoid of fracture pits. This work demonstrates, for the first time, a method that enables fabrication of a waveplate that provides tailored polarization randomization that can be scaled to meter-sized optics. Furthermore, this method is based on FJP technology that incorporates a nonaqueous slurry specially designed for use with KDP. This novel nonaqueous FJP process can be also used for figuring other types of materials that exhibit similar challenging inherent properties such as softness, brittleness, water-solubility, and temperature sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Lake Biogeochemistry Model for Global Methane Emissions: Model Development, Site‐Level Validation, and Global Applicability

Abstract Lakes are important sentinels of climate change and may contribute over 30% of natural methane (CH 4 ) emissions; however, no earth system model (ESM) has represented lake CH 4 dynamics. To fill this gap, we refined a process‐based lake biogeochemical model to simulate global lake CH 4 emissions, including representation of lake bathymetry, oxic methane production (OMP), the effect of water level on ebullition, new non‐linear CH 4 oxidation kinetics, and the coupling of sediment carbon pools with in‐lake primary production and terrigenous carbon loadings. We compiled a lake CH 4 data set for model validation. The model shows promising performance in capturing the seasonal and inter‐annual variabilities of CH 4 emissions at 10 representative lakes for different lake types and the variations in mean annual CH 4 emissions among 106 lakes across the globe. The model reproduces the variations of the observed surface CH 4 diffusion and ebullition along the gradients of lake latitude, depth, and surface area. The results suggest that OMP could play an important role in surface CH 4 diffusion, and its relative importance is higher in less productive and/or deeper lakes. The model performance is improved for capturing CH 4 outgassing events in non‐floodplain lakes and the seasonal variability of CH 4 ebullition in floodplain lakes by representing the effect of water level on ebullition. The model can be integrated into ESMs to constrain global lake CH 4 emissions and climate‐CH 4 feedback.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Interrogating organo-mineral interactions by Py-GC/MS and ToF-SIMS

Soil organic matter (SOM) is crucial to soil fertility and agricultural sustainability in the face of climate change, and organo-mineral interactions are a key mechanism for stabilizing SOM. The stability of mineral-associated organic matter (MAOM) can be approximated by the strength of bonds between biomolecules and mineral surfaces. We hypothesized that factors such as mineral reactivity and solution pH would impact bonding strength. To test these factors, sorption isotherms were performed on minerals differing in particle size, morphology, and reactivity (quartz, goethite, gibbsite, kaolinite, montmorillonite), under two pH conditions (4 and 6), and across a range of tannic acid concentration (0-1400 ppm). The quantity and quality of organo-mineral bonds was assessed by quantifying post-sorption solution compounds using an absorbance plate reader and assessing the thermal energy needed to break bonds using evolved gas analysis (EGA) on a pyrolysis gas chromatograph-mass spectrometer (Py-GC/MS). Organo-mineral surfaces were also interrogated using Time-of-flight secondary ion mass spectrometry (ToF-SIMS). Sorption experiments revealed an asymptotic relationship between sorbed tannic acid and increasing initial concentrations which suggests our concentration range saturated available mineral surfaces. Results indicated that mineral identity, chiefly surface area and native pH, impacted the amount of compound sorbed to mineral surfaces. Evolved gas analyses of organo-mineral samples uncovered increased thermal stability of sorbed compounds compared to our tannic acid standard particularly on the iron oxide, goethite. ToF-SIMS revealed that goethite surface ions were covered by increasing concentrations of adsorbed tannic acid with the replacement of chlorine and sulfate ions by tannic acid related ions. Our results indicate that Py-GC/MS and ToF-SIMS are useful techniques to determine the nature and strength of organo-mineral bonds and are steppingstones to understanding controls on carbon sequestration in terrestrial systems.

58 GEOSCIENCES↗
DOE OSTI2022

Membrane‐electrode assembly design parameters for optimal CO 2 reduction

Commercial-scale generation of carbon-containing chemicals and fuels by means of electrochemical CO 2 reduction (CO 2 R) requires electrolyzers operating at high current densities and product selectivities. Membrane-electrode assemblies (MEAs) have been shown to be suitable for this purpose. In such devices, the cathode catalyst layer controls both the rate of CO 2 R and the distribution of products. In this study, we investigate how the ionomer-to-catalyst ratio (I:Cat), catalyst loading, and catalyst-layer thickness influence the performance of a cathode catalyst layer containing Ag nanoparticles supported on carbon. In this paper, we explore how these parameters affect the cell performance and establish the role of the exchange solution (water vs. CsHCO 3 ) behind the anode catalyst layer in cell performance. We show that a high total current density is best achieved using an I:Cat ratio of 3 at a Ag loading of 0.01–0.1 mg Ag /cm 2 and with a 1.0 M solution of CsHCO 3 circulated behind the anode catalyst layer. For these conditions, the optimal CO partial current density depends on the voltage applied to the MEA. The work also reveals that the performance of the cathode catalyst layer is limited by a combination of the electrochemically active surface area and the degree to which mass transfer of CO 2 to the surface of the Ag nanoparticles and the transport of OH – anions away from it limit the overall catalyst activity. Hydration of the ionomer in the cathode catalyst layer is found not to be an issue when using an exchange solution. The insights gained allowed for a Ag CO 2 R MEA that operates between 200 mA/cm 2 and 1 A/cm 2 with CO faradaic efficiencies of 78–91%, and the findings and understanding gained herein should be applicable to a broad range of CO 2 R MEA-based devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Bimetallic-Derived Catalytic Structures for CO 2 -Assisted Ethane Activation

In recent years, the simultaneous upgrading of CO 2 and ethane has emerged as a promising approach for generating valuable gaseous (CO, H 2 , and ethylene) and liquid (aromatics and C 3 oxygenates) chemicals from the greenhouse gas CO 2 and large-reserved shale gas. The key challenges for controlling product selectivity lie in the selective C-H and C-C bond cleavage of ethane with the assistance of CO 2 . Bimetallic-derived catalysts likely undergo alloying or oxygen-induced segregation under reaction conditions, thus providing diverse types of interfacial sites, e.g., metal/support (M/M'O x ) interface and metal oxide/metal (M'O x /M) inverse interface, that are beneficial for selective CO 2 -assisted ethane upgrading. The alloying extent can be initially predicted by cohesive energy and atomic radius (or Wigner-Seitz radius), while the preference for segregation to form the on-top suboxide can be approximated using the work function, electronegativity, and binding strength of adsorbed oxygen. Furthermore, bimetallic-derived catalysts are typically supported on high surface area oxides. Modifying the reducibility and acidity/basicity of the oxide supports and introducing surface defects facilitate CO 2 activation and oxygen supplies for ethane activation. Using in situ synchrotron characterization and density functional theory (DFT) calculations, we found that the electronic properties of oxygen species influence the selective cleavage of C-H/C-C bonds in ethane, with electron-deficient oxygen over the metal (or alloy) surface promoting nonselective bond scission to produce syngas and electron-enriched oxygen over the metal oxide/metal interface enhancing selective C-H scission to yield ethylene. Here, we further demonstrate that the preferred structures of the catalyst surfaces, either alloy surfaces or metal oxide/metal inverse interfaces, can be controlled through the appropriate choice of metal combinations and their atomic ratios. Through a comprehensive comparison of experimental results and DFT calculations, the selectivity of C-C/C-H bond scission is correlated with the thermodynamically favorable bimetallic-derived structures (i.e., alloy surfaces or metal oxide/metal inverse interfaces) under reaction conditions over a wide range of bimetallic catalysts. These findings not only offer structural and mechanistic insights into bimetallic-derived catalysts but also provide design principles for selective catalysts for CO 2 -assisted activation of ethane and other light alkanes. This Account concludes by discussing challenges and opportunities in designing advanced bimetallic-derived catalysts, incorporating new reaction chemistries for other products, employing precise synthesis strategies for well-defined structures with optimized site densities, and leveraging time/spatial/energy-resolved in situ spectroscopy/scattering/microscopy techniques for comprehensive structural analysis. The research methodologies established here are helpful for the investigation of dynamic alloy and interfacial structures and should inspire more efforts toward the simultaneous upgrading of CO 2 and shale gas.

03 NATURAL GAS↗
DOE OSTI2021

Interfacial Solar Evaporation by a 3D Graphene Oxide Stalk for Highly Concentrated Brine Treatment

In this study, we demonstrate a 3-dimensional graphene oxide (3D GO) stalk that operates near the capillary wicking limit to achieve an evaporation flux of 34.7 kg m -2 h -1 under 1 sun conditions (1 kW/m 2 ). This flux represents nearly a 100 times enhancement over a conventional solar evaporation pond. Interfacial solar evaporation traditionally uses 2D evaporators to vaporize water using sunlight, but their low evaporative water flux limits their practical applicability for desalination. Some recent studies using 3D evaporators demonstrate potential for more efficient water transfer, but the flux improvement has been marginal because of a low evaporation area index (EAI), which is defined as the ratio of the total evaporative surface area to the projected ground area. By using a 3D GO stalk with an ultrahigh EAI of 70, we achieved nearly a 20-fold enhancement over a 2D GO evaporator. The 3D GO stalk also exhibited additional advantages including omnidirectional sunlight utilization, a high evaporation flux under dark conditions from more efficient utilization of ambient heating, a dramatic increase of the evaporation rate by introducing wind, and scaling resistance in evaporating brines with a salt content of up to 17.5 wt %. This performance makes the 3D GO stalk well suited for the development of a low-cost, reduced footprint technology for zero liquid discharge in brine management applications.

3D evaporator↗
DOE OSTI2022

Stability Enhancement and Microstructural Modification of Ni-Rich Cathodes via Halide Doping

In this study, elemental doping is an effective strategy to modify surface and bulk chemistry in NMC cathode materials. By adding small amounts of lithium halide salts during the calcination process, the Ni-rich NMC811 cathode is doped with Br, Cl, or F halogens. The dopant type has a significant impact on the lithiation process and heavily influences the final cathode porosity and surface morphology. Utilizing a variety of electrochemical, surface, and bulk characterization techniques, it is demonstrated that an initial content of 5 mol % LiBr or LiCl in the lithium source is effective in improving capacity retention while also providing excellent rate performance. The improvements are attributed to a substantial increase in specific surface area, the formation of a stable cathode electrolyte interface (CEI) layer, and suppressed surface reconstruction. In addition, the particle microstructure is better equipped to handle cyclic volume changes with increased values of critical crack lengths. Overall, it is demonstrated that anion doping via the addition of lithium halide salts is a facile approach toward Ni-rich NMC modification for enhanced cathode performance.

25 ENERGY STORAGE↗
DOE OSTI2024

Ionic Liquid Functionalizes the Metal Organic Framework for Microwave-Assisted Direct Air Capture of CO 2

Sorbents for direct air capture (DAC) of CO 2 typically employ a chemisorbing material that requires regeneration at elevated temperatures, which is an energy-intensive step. Here, we developed composites of metal organic framework (MOF) with a functional ionic liquid (IL) at 5, 20, and 35 wt % loading, capable of CO 2 chemisorption and regeneration by moisture-swing coupled microwave (MW) irradiation. In dynamic breakthrough measurements, CO 2 from synthetic air (500 ppm of CO 2 ) was selectively absorbed (0.5 mmol/g at 30 °C) and then rapidly released (2–4 min) by dielectric heating at 60 °C. The developed IL/MOF composites demonstrate (1) targeted energy transfer to the IL domains where CO 2 is released due to dielectric heating upon MW irradiation and (2) a fast desorption rate due to large surface area offered by the MOF architecture. Furthermore, this study establishes carbon capture through surface enhancement of a porous substrate with ILs for future DAC processes that can be powered by sustainable energy sources.

36 MATERIALS SCIENCE↗
DOE OSTI2026

CMPO-Functionalized Silica Sorbents for pH-Tunable Separation and Enrichment of Rare-Earth Elements from Environmental Matrices

Rare-earth elements (REEs) are crucial in many applications, yet mutual separation is challenging due to their similar chemical behavior. Octylphenyl- N,N-diisobutyl carbamoyl methyl phosphine oxide (CMPO) is an organophosphorus ligand originally developed for extracting actinides and lanthanides from spent nuclear fuel. Here, we report a pH-tunable CMPOfunctionalized silica sorbent for selective REE separation from complex aqueous matrices. A CMPO-associated silica gel sorbent was synthesized and characterized by Brunauer−Emmett−Teller (BET) surface area, scanning electron microscopy, and X-ray photoelectron spectroscopy to confirm the surface functionalization and binding behavior. Sorbent performance was evaluated by using a synthetic 46- element solution and a real phosphate rock fertilizer leachate. Notably, REEs were successfully eluted with ultrapure water, demonstrating reversible desorption controlled by pH adjustment. Packed-bed column studies increased the REE mass fraction from 3.6% to 64% (20-fold enrichment), with up to 30-fold enrichment of neodymium. The adsorption process follows the Langmuir isotherm behavior and follows pseudo-second-order kinetics. The uptake capacity of 1 μmol of REEs per 4.2 μmol of CMPO supports the formation of a predominantly 4:1 ligand:rare earth element(III) pseudocomplex. These results demonstrate CMPO-functionalized silica as a selective, water-elutable, and low-chemical-input platform for sustainable REE recovery from environmental and industrial sources.

chelating ligands↗
DOE OSTI2026

The Influence of Mesoscale Particle Structure on the Electrode Degradation and Resultant Electrochemistry of Lithium Ion Cells With Nickel Rich Lithium Nickel Manganese Cobalt Oxide Positive Electrodes

Nickel-rich lithium nickel manganese cobalt oxide, NMC (LiNi x Mn y Co z O 2 ), materials are desirable positive electrodes in lithium ion batteries, providing high capacity and energy density. The mesoscale structure of NMC materials is commonly a polycrystalline aggregate, providing opportunity for short lithium ion transport distance of the small primary particles, yet facile material handling due to the larger secondary particles. On (de)lithiation the NMC unit cell changes volume, where the anisotropic strain can result in secondary particle fracture. This secondary particle fracture process during cycling has been associated with several degradation modes of NMC materials in LIBs. In this work, a milling process was determined whereby the secondary particles could be pre-fractured with retention of the parent primary particle crystallographic structure, crystallite size, and morphology, providing the ability to unambiguously determine the influence of NMC secondary particle size and mesostructure on resultant functional behavior. The bulk and interfacial properties and electrochemistry of as-received commercially obtained polycrystal NMC811 (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , PC NMC) and its milled MPC NMC counterpart were compared. The smaller secondary particle size, higher surface area MPC NMC was found to result in 1) greater cathode tortuosity, 2) reduced surface Ni on the cycled MPC cathodes consistent with surface reconstruction, and 3) increased Ni deposition on the anodes from cathode-anode crosstalk. These factors manifested in unfavorable electrochemical behavior of MPC with lower functional capacity at both 1C and C/10 rates and higher impedance over extended moderate voltage (dis)charge cycling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M 2 AC (M = Cr, Zr, Hf; A = Al, Ga)

In this work, we report MAX phases' surface properties, which are essential for thin-film technology due to their excellent resistance to high-temperature oxidation, corrosion, and wear. The surface stability, electronic, and optical properties of 0001-surfaces in M 2 AC (M = Zr, Hf, Cr; A = Al, Ga) are investigated and compared with their bulk counterparts. The interplay between chemical bonding and charge distribution is discussed from electronic structure, including the Fermi surfaces. Four possible (0001)-terminated surfaces are considered by breaking M - C and M-A bonds in which cleavage energy of M - C is higher than M-A. The Cr–Al bond in Cr 2 AlC is stronger than other M-A bonds. The charge density of valance A-p electrons redistributes in the surface area, distinct from that of the bulk. The A- and M(C)-terminated (0001)-surfaces are the most stable and energetically favorable terminations due to lower surface energies. The optical properties of the most stable (0001)-surfaces were also investigated to understand the dielectric and photoconductive behavior in the (0001)-terminated surfaces of M 2 AC.

36 MATERIALS SCIENCE↗