Engineering topics

Haynes, James A.

Publications and source records attributed to Haynes, James A..

At least 19 records

DOE OSTI2024

First-Principles Calculations of the Electrical Conductivity of Carbon Nanotubes Functionalized with Copper and Nitrogen: Implications for Electronics, Energy Storage, and Nanodevices

In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using first-principles-based approaches, we study the electronic structure, phonon dispersion, and electron–phonon scattering to understand the finite-temperature electrical transport properties in CNTs. Our study covers both prototypical metallic and semiconducting CNTs, with special emphasis on the influence of typical defects such as vacancies and the incorporation of copper or nitrogen, such as pyridinic N, pyrrolic N, graphitic N, and oxidized N. Our theoretical study shows significant improvements in the electrical conduction properties of copper-CNT composites, especially when semiconducting CNTs are functionalized with nitrogen. Doping is found to cause significant changes in the electronic density of states near the Fermi level, which affects the electrical conductivity. Calculations show that certain types of functional groups, such as N-pyrrolic, result in more than 30-fold increase in the conductivity of semiconducting CNTs compared to Cu-incorporated CNTs alone. For metallic CNTs, the conductivity is in agreement with existing experimental data, and our prediction of significant increases in conductivity with N-pyrrolic functional group is consistent with recent experimental results, demonstrating the effectiveness of doping in modifying conductivity. In conclusion, our study provides valuable insight into the electronic properties of doped CNTs and contributes to the development of ultrahigh conductivity CNT composites.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High performance Calcium Copper Titanate/Polyimide dielectrics composites enabled through colloidal stabilization

Transition to electrified transportation demands advanced power electronic components with the capability to improve range, reliability, and cost of ownership to accelerate mass market adoption. Thus, improvement in the current designs, manufacturing processes, materials, and components capable of providing reliable and efficient operation at higher temperatures play important roles in meeting future needs. To address these challenges, this article focuses on novel dielectric materials designed to reduce the volume of the most important and bulky component of a power electronic system, a capacitor. A new composite dielectric material was developed by integrating the positive attributes of both polymer and ceramic capacitors to overcome the challenges of state-of-the-art dielectric materials. Further, the developed composite properties have been evaluated and showed promising results, achieving a dielectric constant of 250 at 100 Hz, 25°C, unseen in current literature. Additionally, these materials can function at high temperatures (>150°C) with good breakdown strength, providing promising working conditions for capacitors, especially in electric vehicle applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Copper–Carbon Nanotube Composites Enabled by Brush Coating for Advanced Conductors

There is a growing demand for advanced conductors with enhanced electrical properties to increase the energy efficiency in various applications. A promising strategy to achieve this involves the use of ultraconductive copper (UCC) composites that incorporate highly conductive carbon materials, such as carbon nanotubes (CNTs), into the copper matrix. In this study, we present a scalable brush coating technique to incorporate CNTs onto Cu substrates to produce Cu–CNT–Cu composites. The process involves brush coating the CNT solution on Cu tape substrates, followed by vacuum-assisted thermal removal of organic moieties (e.g., surfactant/polymer). This step ensures the creation of a uniformly distributed CNT network within the Cu matrix. By addition of a thin film Cu overlayer, the fabricated Cu–CNT–Cu composite architecture demonstrates similar electrical conductivity, increased current carrying capacity, and enhanced mechanical properties compared to pure Cu reference tapes. Finally, the performance characteristics of these UCC tapes along with the scalability of the brush coating approach hold great promise for the fabrication of advanced conductors for wide-ranging energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Interfacial microstructure and mechanical properties of rotary inertia friction welded dissimilar 422 martensitic stainless steel to 4140 low alloy steel joints

In this work, dissimilar rotary inertia friction welds between 422 martensitic stainless steel and 4140 martensitic low-alloy steel were made to fabricate prototype heavy-duty diesel engine pistons. The influence of the inertia friction welding process and post weld heat treatment (PWHT) temperature on the interfacial microstructure evolutions and corresponding effects on mechanical properties of the 422/4140 welds were evaluated in detail. Carbon diffused from the 4140 side to the 422 side during PWHT at 650 °C for 1.5 h, causing the formation of a hard carbide-rich layer on the 422 side, and a softer but discontinuous C-depleted layer the 4140 side. PWHT at 700 °C for 1.5 h greatly accelerated C diffusion across the interface relative to 650 °C, resulting in a thicker hard carbide-rich layer and a relatively thick and continuous layer of coarse C-depleted grains (ferrite) on the 4140 side. In addition, the PWHT temperature greatly influenced the tensile properties and fracture behavior of the welds, with the 650 °C PWHT-ed samples failing predominately in a ductile manner in the 4140 heat affected zone during tensile testing. Conversely, the 700 °C PWHT specimens exhibited a strength reduction compared with the 650 °C PWHT specimens because of additional coarsening of the interfacial ferrite layer and softening of the base materials during PWHT, with brittle fracture between the hard and soft layers the predominate failure mechanism. Based on the findings, a reduced PWHT temperature and/or time, minimizing the hardness differential of the base metals, and pre-heating the 422 steel prior to welding are the potential pathways to achieve a more optimal balance between desirable tempering and stress relief of the weld microstructure and undesirable C migration across the weld interface, and to reduce the strength mismatch across the weld.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Additively manufactured Al-Ce-Ni-Mn alloy with improved elevated-temperature fatigue resistance

Here, the high cycle fatigue behavior of an additively manufactured (AM) Al-10.5Ce-3.1Ni-1.2Mn wt% alloy was evaluated at 350 °C. The measured fatigue strength of 50 MPa at this temperature is comparable to the most fatigue resistant wrought Al alloys (2618-T6 and 7079-T6) at 315 °C. Refinement of pore populations through advanced AM processing in the examined alloy led to oxide inclusions becoming dominant fatigue crack initiation sites. The distribution of microstructural features that determine crack initiation was measured by X-ray computed tomography and served as input to make fatigue strength model predictions with various methodologies. A Monte-Carlo based approach that was previously applied to predict the fatigue strength of cast aluminum alloys through pore size distributions yielded accurate predictions for the fatigue strength of this AM alloy. Given the tunability of defect distributions in AM alloys, the sensitivity of the Al-Ce-Ni-Mn alloy fatigue behavior to defect distributions and outstanding elevated-temperature fatigue resistance of this alloy; the results together suggest the possibility of a new generation of fatigue-resistant alloys produced by the additive manufacturing route.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A machine learning approach to predict thermal expansion of complex oxides

Although it is of scientific and practical importance, the state-of-the-art of predicting the thermal expansion of oxides over broad temperature and composition ranges by physics-based atomistic simulations is currently limited to qualitative agreements. We present an emerging machine learning (ML) approach to accurately predict the thermal expansion of cubic oxides with a dataset consisting of experimentally measured lattice parameters while using the metal cation polyhedron and temperature as descriptors. High-fidelity ML models that can accurately predict temperature- and composition-dependent lattice parameters of cubic oxides with isotropic thermal expansions have been successfully trained. The ML-predicted thermal expansions of oxides not included in the training dataset have shown good agreement with available experiments. The limitations of the current approach and challenges to go beyond cubic oxides with isotropic thermal expansion are also briefly discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cyclic oxidation behavior of selected commercial NiCr-alloys for engine exhaust valves in wet air environment between 800 and 950 °C

In this work, the impact of water vapor on the cyclic oxidation behavior of four commercial Ni-based superalloys (N80A, N90, R41 and H282) was investigated between 800 and 950°C. Oxidation- and volatilization-induced Cr loss accelerated the transition from protective and adherent oxide formation (Cr 2 O 3 ) to mixed oxides that significantly spalled at 950°C for H282 and R41. The accelerated oxidation, Cr depletion, and spallation susceptibility for R41 and to a lesser extent for H282 compared to N80A and N90 was related to the higher fraction of γ’, which led to increased Ti incorporation into the Cr 2 O 3 scale in the presence of water vapor.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Evaluation of High-Temperature Martensitic Steels for Heavy-Duty Diesel Piston Applications

Five different commercially available high-temperature martensitic steels were evaluated for use in a heavy-duty diesel engine piston application and compared to existing piston alloys 4140 and microalloyed steel 38MnSiVS5 (MAS). Finite element analyses (FEA) were performed to predict the temperature and stress distributions for severe engine operating conditions of interest, and thus aid in the selection of the candidate steels. Complementary material testing was conducted to evaluate the properties relevant to the material performance in a piston. The elevated temperature strength, strength evolution during thermal aging, and thermal property data were used as inputs into the FEA piston models. Additionally, the long-term oxidation performance was assessed relative to the predicted maximum operating temperature for each material using coupon samples in a controlled-atmosphere cyclic-oxidation test rig. A current commercial steel piston alloy, quenched and tempered martensitic steel 4140, was tested in a single-cylinder research engine for a baseline oxidation and mechanical performance assessment using an abbreviated (50h) durability test plan. The predicted suitability of a candidate piston material in an engine is primarily based on its elevated temperature strength, oxidation resistance, and the complex influence of thermal conductivity, the latter of which is substantially lower for the candidate materials considered in this research relative to the traditional alloys. Although the lower thermal conductivity causes the candidate alloys to operate in higher temperature ranges under identical engine operating conditions and piston geometries, increasing the likelihood of partially or completely negating their strength and oxidation resistance advantages relative to 4140 and MAS steels, this evaluation indicates that several of the candidate piston alloys are predicted to enable improved oxidation resistance under more severe engine operating conditions relative to the current piston materials. However, further evaluation is required to determine if the elevated temperature fatigue strength and durability of these alloys are suitable for more severe engine conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Aluminum alloy compositions and methods of making and using the same

The present disclosure concerns embodiments of aluminum alloy compositions exhibiting superior microstructural stability and strength at high temperatures. The disclosed aluminum alloy compositions comprise particular combinations of components that contribute the ability of the alloys to exhibit improved microstructural stability and hot tearing resistance as compared to conventional alloys. Also disclosed herein are embodiments of methods of making and using the alloys.

Shyam, Amit↗

DOE OSTI2022

Aluminum alloy compositions and methods of making and using the same

The present disclosure concerns embodiments of aluminum alloy compositions exhibiting microstructural stability and strength at high temperatures. The disclosed aluminum alloy compositions comprise particular combinations of components that contribute the ability of the compositions to exhibit improved microstructural stability and hot tearing resistance as compared to conventional alloys. Also disclosed herein are embodiments of methods of making and using the alloys.

Shyam, Amit↗

DOE OSTI2021

Evaluation of thermal processing and properties of 422 martensitic stainless steel for replacement of 4140 steel in diesel engine pistons

The thermal and mechanical properties of martensitic stainless steel 422 were evaluated for suitability as a drop-in replacement for 4140 steel in next generation heavy-duty diesel engine (HDDE) pistons. The time and temperature of the austenitization and tempering steps were studied to achieve optimum materials performance in piston applications, including the balance of thermal and mechanical properties and resistance to long-term thermal aging. Reducing the tempering temperature from 700 to 600 °C caused a substantial increase in elevated temperature strength from 25 to 600 °C, but had no significant influence on thermal conductivity, suggesting that thermal conductivity in 422 is dominated largely by composition and distribution of alloying elements and mostly independent of the sub-grain structure size and precipitate size. Compared to the current HDDE piston alloy 4140, 422 exhibits substantially higher elevated temperature strength and lower thermal conductivity, the latter which will cause 422 to operate at higher temperatures in pistons, possibly requiring a piston redesign to take advantage of the improved high temperature strength of 422. Piston material selection and alloy design strategies with potential to mitigate some of the shortcomings of martensitic stainless steels, such as 422, as drop-in replacements are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Heat treatments for high temperature cast aluminum alloys

Disclosed herein are embodiments of an aging heat treatment that can be used to replace conventional aging steps when making alloy embodiments of the present disclosure. Embodiments of the disclosed aging heat treatment reduce cost and complexity in producing aluminum alloy-based components while also promoting and/or improving microstructure stability of the aluminum alloys.

Shyam, Amit↗

DOE OSTI2021

Impact of Materials Properties on Higher-Temperature Engine Operation

Here, we examine the effects on materials temperatures and engine efficiency via simulations of engines operating at temperatures which exceed the thermal limits of today’s materials. Potential focus areas include high-speed, high-load operation (in the fuel-enrichment zone) as well as conditions of selective cooling at lower speeds and loads. We focus on a light-duty DISI and a heavy-duty CI engine using GT-Power. Temperature distributions within the head, block, piston, and valves were obtained from 3D FEA simulations coupled with 1D GT-Power representations of the engine’s gas flow and combustion regions. We use experimentally measured thermal properties of current commercial alloys for specific engine components, as well as candidate developmental alloys with improved temperature tolerance, to gauge the effects of materials properties on engine performance, particularly focusing on operating areas where materials which can withstand higher temperatures can enable intensified combustion conditions and increased specific output. The outcome of this work is guidance on materials selection targets and benefits as OEMs meet engine-performance needs in the coming decades, to include Class 8 line-haul freight vehicles with reduced emissions, as well as design of future near net zero-carbon light-duty range extenders for more rapid electrification of medium- and heavy-duty vehicles.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Lessons Learned in Employing Data Analytics to Predict Oxidation Kinetics and Spallation Behavior of High-Temperature NiCr-Based Alloys

Machine learning (ML) can offer many advantages in predicting material properties over traditional materials development methods based solely on limited experimental investigations or physical-based simulations with the capability to reduce development cost, risk, and time. However, so far, limited efforts have been made to predict alloy oxidation kinetics and spallation behavior via ML due to the lack of consistently measured and sufficient experimental data and the inherent complexity in oxidation behavior of multicomponent high-temperature alloys. A previous study reported the ability of ML to predict oxidation kinetics of NiCr-based alloys as a function of alloy composition and operating conditions. Here, the performance of a ML model in predicting rate constants and spallation probability was evaluated in light of the roles of the data distribution of the experimental dataset (data analytics), the alloy composition, the exposure environment and the chosen oxidation approach to extracting kinetic values from the measured mass changes (but using either a simple parabolic law or a statistical cyclic oxidation model). Potential strategies to improve the predictions and enhance the extrapolative capability of the previously trained model will be discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Oxidation of ultrahigh temperature ceramics: kinetics, mechanisms, and applications

Materials capable of oxidizing in a protective manner at ultrahigh (>1700 °C) temperatures are needed to push beyond this barrier defined by SiC. Although possessing attractive mechanical properties and oxidation resistance, SiC-based materials are ultimately temperature limited by the melting point of SiO 2 . The vast array of ultra-high and high temperature ceramic literature indicates the majority of these materials, like borides, carbides, MAX-phases, and high-entropy ceramics, fall woefully short regarding oxidation resistance. However, for specific applications, like low-orbit aeropropulsion, high ballistics coefficient atmospheric re-entry, and hypersonic cruise, there are a few promising materials. Here, oxidation criteria are gathered to build application specific heuristics and are then applied to a multitude of ultra-high temperature ceramics to gauge material efficacy. Discussion of oxidation kinetics, mechanisms and reaction products is offered for each material, identifying strengths, weaknesses, and the remaining gaps in our knowledge.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Computational thermodynamic study of SiC chemical vapor deposition from MTS-H 2

This study focuses on the computational thermodynamic analysis of the chemical vapor deposition (CVD) of SiC from the methyltrichlorosilane-hydrogen (MTS-H 2 ) using up-to-date thermodynamic databases. High-resolution computation has been performed with the fine intervals of temperature and pressure at the various H 2 /MTS ratios of interest to systematically investigate the deposition condition range (800 to 1600°C, 0 to 26 664 Pa, and H 2 /MTS ratios of 0.1 to 100) to guide experimental exploration. The influence of deposition parameters on the compositions and phase stabilities of the deposit and gas phase pertinent to vapor processing is elucidated. Low pressure and medium temperatures (1000 to 1400°C) are beneficial to reaching a higher SiC deposition efficiency and provide an optimal window for preparing a high-purity (>99 wt.% SiC) deposit. This optimal processing window expands significantly with an increasing H 2 /MTS ratio (<20). These results are supported by a number of previous theoretical and experimental observations. The mass fraction of SiC in deposit is proposed as an additional perspective to understand the discrepancy between thermodynamic calculation and experimental observation of pure CVD SiC at low H 2 /MTS ratios.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Oxidation Behavior of Candidate NiCr Alloys for Engine Exhaust Valves: Part I—Effect of Minor Alloying Elements

Oxidation-induced degradation of structural materials employed as exhaust valves within internal combustion engines (ICEs) will be a relevant life-limiting mechanism, in addition to creep and mechanical fatigue, due to ever-increasing severity of operating temperatures and pressures. Ni–Cr-based alloys, which form external chromia-based scales at the relevant operating temperatures are being considered as suitable candidate materials. Thermal cycling of these alloys in water vapor-containing atmospheres, such as those present during hydrocarbon fuel combustion within ICEs, can considerably influence their oxidation behavior. Here, the role of typical alloying additions such as Mn, Si, Al and Ti on the cyclic oxidation behavior of model NiCr–X (X = Mn,Si,Al,Ti) alloys exposed in dry air and air + 10% H 2 O at 800°C and 950°C was investigated. Combined additions of Mn and Si reduced scaling rates compared to binary Ni–22Cr alloys. The presence of water vapor possibly suppressed formation of NiMnCr spinel and thereby the Cr depletion in the alloy. Combined Al and Ti additions mainly resulted in accelerated oxidation kinetics due to the Ti doping of chromia scales. More porous external scales were observed in water vapor leading to a much deeper depth of nitridation in the Ni–22Cr–Al–Ti alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of Air Plasma Sprayed Flash Bond Coatings on Furnace Cycle Lifetime of Disks and Rods

Air plasma sprayed (APS) flash coatings on high velocity oxygen fuel (HVOF) bond coatings are well known to extend the lifetime of thermal barrier coatings (TBCs). Recent work compared flash coatings of NiCoCrAlY and NiCoCrAlYHfSi applied to both rods and disk substrates of alloy 247. For rod specimens, 100 h cycles were used at 1100 °C in wet air. Both flash coatings significantly improved the lifetime compared to HVOF-only and vacuum plasma spray (VPS)-only MCrAlY bond coatings with no statistical difference between the two flash coatings. For disk specimens tested in 1 h cycles at 1100 °C in wet air, the NiCoCrAlY flash coating significantly outperformed an HVOF-only NiCoCrAlYHfSi bond coating and a NiCoCrAlYHfSi flash coating. The flash coatings formed a mixed oxide-metal zone that appeared to inhibit crack formation and therefore extend lifetime. In addition to the flash coating increasing the bond coating roughness, the underlying HVOF layer acted as a source of Al for this intermixed zone and prevented the oxide from penetrating deeper into the bond coating. Here, the lower Y+Hf content in the Y-only flash coating appeared to minimize oxidation in the flash layer, thereby increasing the benefit compared to a NiCoCrAlYHfSi flash coating.

42 ENGINEERING↗