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Doğan, Ömer N.

Publications and source records attributed to Doğan, Ömer N..

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Phase-field modeling of thermally-grown oxide and damage evolution in environmental barrier coatings

Silicon carbide-based ceramic matrix composites protected by environmental barrier coatings (EBCs) present a promising materials solution for next-generation gas turbines. Developing more robust and efficient EBCs is therefore of significant technological importance. During the service in high-temperature oxidative environments, there is a thermally grown oxide (TGO) layer, spontaneously formed in the EBC system. TGO is recognized as a critical factor for the degradation and failure of EBCs, yet the detailed mechanisms of TGO growth and its effect on EBC failure remain unclear. In this study we develop a comprehensive chemo-mechano-phase-field model to simulate growth of the TGO in EBCs, factoring in creep and deformation, and especially the cracking behaviors. The volume expansion due to TGO growth and the resulting large inelastic deformation are addressed by using our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm, in combination with an adapted Hu-Chen spectral solver for elasticity. Simulations of TGO growth are performed considering different growth modes of TGOs determined mainly by the ratio of oxidant permeability in the topcoat to that in the TGO itself. Large-scale three-dimensional (3D) simulations are performed to model the formation of interconnecting vertical/channel cracks (often called ‘mud cracks’). The simulated crack morphology are in excellent agreement with the experimental observations from the literature. The simulations also provide insights into the cracking of EBCs and its dependence on the structure and constituent properties of the coating system. Furthermore, these results demonstrate the developed damage model can be a useful tool for design of more durable EBCs.

Cracking↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE 3 Al 5 O 12 family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y 1/4 Gd 1/4 Er 1/4 Yb 1/4 ) 3 Al 5 O 12 , which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Corrosion of Zinc Cold Spray Coatings in a Wet Sweet and Sour Gas Environment

Internal corrosion is a problem for steel pipelines transporting natural gas or CO 2 containing water and partial pressures of H 2 S higher than 0.3 kPa (0.05 psi). This work aims to mitigate internal corrosion in steel pipelines transporting natural gas containing H 2 S using cold spray coatings. Two types of the cold spray binary metallic coatings (zinc chromium [ZnCr]. zinc niobium [ZnNb]) were studied using electrochemical techniques: potentiodynamic polarization, linear polarization resistance, and electrochemical impedance spectroscopy. The corrosion resistance of cold spray coatings (ZnCr, ZnNb) was evaluated in an environment containing 4 bar CO 2 pressure, simulating the partial pressures found in gas transmission lines over a solution of 3.5 wt% NaCl heated to 40°C. A concentration of 0.003 M Na 2 S 2 O 3 ·5H 2 O, corresponding to H 2 S partial pressures around 0.079 bar (1.146 psi), was used to simulate sour conditions. Postcorrosion surface characterization was performed using a scanning electron microscope (SEM) equipped with an energy-dispersive x-ray spectroscope (EDS) and x-ray diffraction analysis. The data showed that the presence of 0.003 M Na 2 S 2 O 3 ·5H 2 O shifted the corrosion potential to more anodic values and decreased the corrosion current density. Both coatings showed similar behavior after 1 h of exposure in the CO 2 /H 2 S environment, indicating that similar electrochemical reactions were occurring on ZnNb and ZnCr. SEM images and EDS surface analyses for specimens showed a significant change in the surface chemical composition of carbon steel coated with ZnNb and ZnCr after 24 h of immersion. In the presence of thiosulfate (under sour conditions), the formation of corrosion product layers (ZnCO 3 and ZnS) on top of ZnNb and ZnCr coatings increased their corrosion resistance, which helped to reduce their corrosion by a factor of 2. Under a sweet environment, the corrosion rates for steel coated with cold spray coatings after 14 d of exposure are lower than that for galvanized steel by a factor of 5 due to the ZnCO 3 layer formed on top of the coatings. The ZnCO 3 layer formed on the steel surface acts as a physical barrier against corrosion by blocking the diffusion of corrosive species to the surface. No localized attack was observed. ZnCr Cold spray coating with defect showed promising corrosion protection against CO 2 corrosion (sweet corrosion) after 14 d of exposure to a CO 2 environment. Here, the scratch on the coating simulated damage created in service, and it was deep enough to expose the substrate material (steel). The formation of zinc oxide (ZnO) and zinc carbonate (ZnCO 3 ) on the scratch confirmed the cathodic protection of the steel by ZnCr and ZnNb coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of Rare Earth Ce Additions on Microstructure and Mechanical Properties of Experimental Pipeline Steels

Herein, the effect of Ce additions ranging from 57 to 263 ppm is evaluated for an experimental pipeline steel. Compared to the Ce-free steel, progressive Ce additions result in a slightly refined microstructure, significantly improve transverse impact properties, and slightly increase strength. All these observations can be attributed to the gradual transformation of Mn sulfide and Mn–Si–Al oxide inclusions to Ce-containing oxide/sulfides. In particular, the inclusions consist exclusively of sub-5 μm spherical Ce 2 O 2 S particles upon near-stoichiometric additions of Ce, considering the oxygen and sulfur impurity level of the steel. In conclusion, the results suggest that Ce is a potentially promising alloying addition for next-generation pipeline steels by replacing overtly deleterious inclusions with potentially beneficial ones.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Low-cost thermal/environmental barrier coatings: A first-principles study

Development of low-cost advanced thermal/environmental barrier coating (T/EBC) materials with acceptable thermal and mechanical properties is essential for safeguarding ceramic composites substrate against thermal and chemical degradation, thereby enhancing the efficiency of components in the high-temperature section of gas turbine engines. To this end, here we employed density functional theory-based approaches to predict the thermodynamic, mechanical, and thermal properties of rare earth disilicates based on abundant rare earth elements, namely La 2 Si 2 O 7 and Ce 2 Si 2 O 7 , as potential alternatives to the current-state-of-the-art ytterbium disilicate EBCs that uses expensive and scarce element Yb. The present study predicts that G-phase Ce 2 Si 2 O 7 has an ultralow thermal conductivity (0.26 W/m/K at 1500 K) and the apparent bulk coefficient of thermal expansion (ABCTE) (≈6.9x10 -6 K -1 ) slightly higher than SiC, demonstrating great potential as low-cost high-performance T/EBC. However, La 2 Si 2 O 7 and Ce 2 Si 2 O 7 undergo an A- to G-phase polymorphic transition at around 1470 K, resulting in significant changes to crystal structure and lattice parameters, and accordingly CTE and lattice thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Temperature Corrosion of Chromia-Forming Ni-Based Alloys in CO 2 Containing Impurities

Future technologies require structural materials resistant to environmental degradation in high-temperature CO 2 -rich environments. In this work, we exposed several commercially available Ni-based alloys (230, 263, 282, 617, 625, and 740H) to atmospheric pressure gases intended to simulate the compositions expected in future direct-fired supercritical CO 2 power cycles. The alloys were exposed to 95% CO 2 + 4% H 2 O + 1% O 2 and the same gas containing 0.1% SO 2 at temperatures of 600, 650, 700, 750, and 800 °C for 2500 h. With minor exceptions, chromia scales formed on all alloys at all temperatures in the SO 2 -free gas, yielding parabolic growth rates that followed an Arrhenius temperature dependence. Behavior in the SO 2 -containing gas was more complex. Generally, the alloys performed well at temperatures of 650, 750, and 800 °C. While some alloys further performed relatively well across the whole temperature range, several of the alloys experienced chromia failure resulting in non-protective duplex oxide scales and high oxidation rates, at temperatures of 600 and 700 °C. Deviation from protective behavior was associated with internal sulfide formation and, additionally for the case of 600 °C, external sulfate formation. Extensive carburization accompanied growth of the non-protective duplex oxide scales, which made it more difficult for the alloy to recover after initiation of the sulfur-induced accelerated corrosion process. The thermodynamic and kinetic factors influencing the accelerated corrosion in the presence of sulfur are discussed. The results suggest that caution is required when assessing compatibility of Ni-based alloys for CO 2 -based systems when sulfur-based impurities are expected.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Field Testing of Self-Healing Metallic Coatings for Internal Corrosion Protection of Natural Gas Pipelines

Internal corrosion occurs in natural gas pipelines primarily due to the presence of water, carbon dioxide, and hydrogen sulfide. Internal corrosion can eventually result in leakage, cracks, and rupture of the pipeline. The objective of this work is to mitigate internal corrosion in steel pipelines transporting natural gas using cold spray coatings. The corrosion behavior of carbon steel coated with self-healing zinc chromium (ZnCr) and zinc niobium (ZnNb) cold spray coatings was investigated in a natural gas environment. For comparison purposes, hot-dip galvanized steel (HDGS) was tested under the same conditions as cold spray coatings. The field test was performed at the NW Natural gas storage facility in Mist, Oregon. The field test was conducted in a 6-inch diameter pipe transporting wet natural gas out of an underground storage well at 500 psi and 4.4 °C. The coupons were tested for 15 and 32 days under stagnant and flow conditions, respectively. Weight loss method was used to measure the corrosion rate of metallic coatings. Post-corrosion surface characterization was performed on the specimen using a scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectroscopy (EDS). Crystalline phases were determined by X-ray diffraction (XRD). The field-test results confirmed that the metallic coatings provided corrosion protection of carbon steel exposed to wet natural gas under stagnant and flow conditions. The formation of the ZnCO 3 layer on top of ZnNb and ZnCr coatings led to passivation of the coatings which helps to reduce the self-corrosion. These layers form a barrier for diffusion of corrosive species to the surface.

03 NATURAL GAS↗
DOE OSTI2023

Effect of pressure on high-temperature oxidation of Ni alloys in supercritical CO 2 containing impurities

Direct supercritical CO 2 (sCO 2 ) power cycles require structural materials compatible with hot sCO 2 containing high levels of water and oxygen impurities. Chromia-forming Ni-based superalloys, which are leading candidates at temperatures > 600 °C, have shown good compatibility in pure sCO 2 , however potential impurity effects are not well understood. In this report we exposed several commercial Ni-based alloys to 95%CO 2 -4%H 2 O-(1-3)%O 2 at 750 °C and 0.1 or 20 MPa for 2500 h. Protective chromia scales formed in all cases. Nevertheless, water vapor-assisted oxide volatilization clearly occurred at high pressure. The volatilization rates decreased with time, but still represent a potentially serious compatibility issue in real, high-velocity, sCO 2 systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carburization susceptibility of chromia-forming alloys in high-temperature CO 2

It is generally believed that when a chromia scale forms in high-temperature CO 2 environments, carbon uptake of alloys is nearly eliminated, thereby preventing carburization and associated degradation of properties. We quantitively assess this notion through careful examination of several chromia-forming Ni-based and Fe-based commercial alloys after long-term (10,000-h) exposures to CO 2 and air at 700°C. Here, small but measurable carbon uptake ensued independent of alloy base metal (Ni/Fe), alloy crystal structure (FCC/BCC), and chromia growth rate. The rate for Ni-based alloys was strongly dependent on Si and Mn content, highlighting the need to understand possible long-term effects on mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Temperature-dependence of oxidation and carburization of Grade 91 steel in CO 2 containing impurities

Future CO 2 based power systems require steels resistant to corrosion in high-temperature CO 2 -rich environments. Candidate 9Cr ferritic-martensitic steels degrade by surface oxidation and substrate carburization, both of which can be strongly affected by impurities in the CO 2 . In this study we examined Grade 91 steel exposed to 95%CO 2 -4%H 2 O-1%O 2 with/without 0.1% SO 2 at 1 atm and 550, 600, 650° C for up to 3000 h to establish the temperature-dependence of these processes. SO 2 showed little effect on oxidation at 550-600° C but reduced carburization, while the combination of SO 2 and faster alloy diffusion at 650° C resulted in significant reduction in both oxidation and carburization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An LES study of secondary motion and wall shear stresses in a pipe bend

In this study, large-eddy simulations (LES) of a single-phase, turbulent flow in a 90 ° pipe bend are performed at three Reynolds numbers (5300, 27 000, and 45 000) to investigate the correlation between secondary flow motion and wall shear stresses, which is suspected to be a potential mechanism responsible for material erosion. The isothermal flows are validated against available experimental and numerical data first. The snapshot proper orthogonal decomposition (POD) is applied for the medium and high Reynolds number flows to identify the secondary flow motions and the oscillation of the Dean vortices that are found to cause swirl-switching. Distinguished frequencies of the POD time coefficients at Strouhal numbers of 0.25 and 0.28 are identified for Reynolds numbers at 27 000 and 45 000, respectively. Moreover, shear stress on the pipe wall and the associated power spectral density are obtained and shown to have the same oscillating frequency as the swirl-switching.

42 ENGINEERING↗
DOE OSTI2021

Machine-Learning Microstructure for Inverse Material Design

Metallurgy and material design have thousands of years’ history and have played a critical role in the civilization process of humankind. The traditional trial-and-error method has been unprecedentedly challenged in the modern era when the number of components and phases in novel alloys keeps increasing, with high-entropy alloys as the representative. New opportunities emerge for alloy design in the artificial intelligence era. Here a successful machine-learning (ML) method is developed to identify the microstructure images with eye-challenging morphology for a number of martensitic and ferritic steels. Assisted by it, a new neural-network method is proposed for the inverse design of alloys with 20 components, which can accelerate the design process based on microstructure. The method is also readily applied to other material systems given sufficient microstructure images. This work lays the foundation for inverse alloy design based on microstructure images with extremely similar features.

36 MATERIALS SCIENCE↗