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Results for “Surface segregation”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Performance Circuit Pastes for Solid Oxide Fuel Cell Applications: Final Technical Report

Using a combination of in-plane electrical conductivity measurements, electrical contact resistance measurements, tensile fracture tests, double shear lap fracture tests, rapid thermal cycling adhesion tests, in situ wetting angle measurements, 3D X-ray tomography, reduction-oxidation (RedOx) cycling, scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDAX), Density Functional Theory (DFT) modeling, Molecular Dynamics (MD) modeling, and Phase Field modeling, this project determined that a new brazing technique developed by the PIs (specifically the use of nickel particles to direct the wetting and spreading of molten silver) could be used to produce well-adhered, >97% dense, electrically-conductive circuits, current collectors, and/or electrical contacts on a variety of ceramic and ceramic-coated substrates (specifically lanthanum strontium manganite, yttria stabilized zirconia, sapphire, Cr2O3-passivated stainless steel, and Al2O3-passivated stainless steel). Compared to other silver-based alternatives, Ag:Ni led to less manufacturing defects and was more tolerant of the extreme environments (isothermal high-temperature aging) and occasional abuse (rapid thermal cycling and RedOx cycling) encountered during Solid Oxide Fuel Cell and/or Solid Oxide Electrolysis Cell operation. Further, in some situations (such as when to produce Ag:Ni electrical contacts to Al2O3-protected stainless steel) the Ni particles also improved operation by acting as chemical getters that removed electrically-insulating, surface-segregating substrate impurities (i.e. by lowering the contact resistance with the underlying substrate).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling

The field of materials design is currently experiencing a notable evolution, driven by the convergence of sophisticated computational methodologies based on first principles and data-driven modeling approaches. I will review our recent endeavors employing AI/ML to expedite first-principles simulations and mitigate traditional methods' temporal and spatial limitations. Central to our efforts is developing and utilizing ML interatomic potentials (MLPs) across a diverse spectrum of materials. We show that MLPs serve as invaluable tools for navigating the complexities of the simulations, such as understanding the behavior of MgO at extreme environments of ~1 terapascal and temperatures >10,000 Kelvin. Moreover, we show that MLPs can provide precise details of the intricate dynamics governing the oxidation processes of binary alloy systems due to the competition between surface segregation and reconstruction tendencies. In summation, advancements in MLPs open the door to fresh possibilities in material modeling and, ultimately, discovery.

Saidi, Wissam↗
NASA NTRS1972

Use of LEED, Auger emission spectroscopy and field ion microscopy in microstructural studies

Surface research tools such as LEED, Auger emission spectroscopy analysis, and field ion microscopy are discussed. Examples of their use in studying adhesion, friction, wear, and lubrication presented. These tools have provided considerable insight into the basic nature of solid surface interactions. The transfer of metals from one surface to another at the atomic level has been observed and studied with each of these devices. The field ion microscope has been used to study polymer-metal interactions and Auger analysis to study the mechanism of polymer adhesion to metals. LEED and Auger analysis have identified surface segregation of alloying elements and indicated the influence of these elements in metallic adhesion. LEED and Auger analysis have assisted in adsorption studies in determining the structural arrangement and quantity of adsorbed species present in making an understanding of the influence of these species on adhesion possible. These devices are assisting in the furtherance of understanding of the fundamental mechanism involved in the adhesion, friction, wear, and lubrication processes.

Ferrante, J.↗
NASA NTRS1976

The metal to metal interface and its effect on adhesion and friction

The nature of the interface, adhesion and friction properties of noble metals, platinum metals, Group IV (B) metals and transition metals were considered. The surface chemical activity of the noble and platinum metals is shown to effect metal to metal interfaces as does a valance bonding in the transition metals. With the Group IV (B) metals the degree of metallic nature of the elements is shown to effect interfacial behavior. The effect of surface segregation of alloy constituents such as silicon in iron and its influence on the metal to metal interface is discussed. In addition the effect of alloy constituents on changes in bulk properties such as transformations in tin are shown to effect interfacial adhesion and friction behavior.

Buckley, D. H.↗
NASA NTRS1985

Current viewpoints on oxide adherence mechanisms

Additional hot stage Auger experiments have provided surface segregation data for NiCrAl + or - Y or Zr alloys in agreement with other investigations. This data, combined with experimental and theoretical evidence of the Al2O3-metal bond strength, is presented in support of a chemical mechanism of Al2O3 scale adhesion. Both the detrimental effects of sulfur segregation and the beneficial effects of dopant segregation may be important. Chemical features of the dopants are compared in light of these proposed mechanisms, namely delta H sub f (sulfide), delta H sub f (oxide), electron orbital configuration, and insolubility in Ni.

Smialek, J. L.↗
NASA NTRS1986

Adhesion and wear resistance of materials

Recent studies into the nature of bonding at the interface between two solids in contact or a solid and deposited film have provided a better understanding of those properties important to the adhesive wear resistance of materials. Analytical and experimental progress are reviewed. For simple metal systems the adhesive bond forces are related to electronic wave function overlap. With metals in contact with nonmetals, molecular-orbital energy, and density of states, respectively can provide insight into adhesion and wear. Experimental results are presented which correlate adhesive forces measured between solids and the electronic surface structures. Orientation, surface reconstruction, surface segregation, adsorption are all shown to influence adhesive interfacial strength. The interrelationship between adhesion and the wear of the various materials as well as the life of coatings applied to substrates are discussed. Metallic systems addressed include simple metals and alloys and these materials in contact with themselves, both oxide and nonoxide ceramics, diamond, polymers, and inorganic coating compounds, h as diamondlike carbon.

Buckley, D. H.↗
NASA NTRS1989

Perceiving environmental properties from motion information: Minimal conditions

The status of motion as a minimal information source for perceiving the environmental properties of surface segregation, three-dimensional (3-D) form, displacement, and dynamics is discussed. The selection of these particular properties was motivated by a desire to present research on perceiving properties that span the range of dimensional complexity.

Proffitt, Dennis R.↗
DOE OSTI2023

Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide

Sr surface segregation in mixed-cation oxides often causes degradation of chemical or electrochemical performance. In this work, the thermodynamic driving force for Sr segregation is investigated to explain the Sr segregation behavior in La0.5Sr0.5FeO3 (LSF). Specifically, Density Functional Theory is used to calculate the surface Gibbs free energy of various surface terminations of cubic (100) LSF as a function of chemical potential and temperature. Here, SrO-terminated surfaces are predicted to be dominant, promoting Sr segregation at high temperatures and low oxygen partial pressure.

08 HYDROGEN↗
NASA NTRS1988

A study of surface tension driven segregation in monotectic alloy systems

The compatibilities of various monotectic alloy systems with several different crucible materials were evaluated. The study was carried out using small candidate alloy samples of compositions that produced fifty volume percent of each liquid phase at the monotectic temperature. Compatibility was based on the evaluation of the wetting tendency of the two immiscible phases with the crucible material in a one-g solidified sample. Three types of wetting phenomena were observed during the evaluation. Type 1 indicates an alloy-crucible combination where the L2 phase preferentially wets the crucible material. Since L2 is usually the minority phase in desirable alloys, this material combination would be difficult to process and is therefore considered incompatible. Type 2 behavior indicates an alloy-crucible combination where the L1 phase preferentially wets the crucible material. This type of combination is considered compatible since surface tension effects should aid in processing the alloy to a useful form. Type 3 indicates any combination that leads to major reactions between the alloy and crucible material, gas entrapment, or separation of the metal from the crucible wall. Additional compatibility evaluations would have to be carried out on combinations of this category. The five alloy systems studied included aluminum-bismuth, copper-lead, aluminum-indium, aluminum-lead and cadmium-gallium. The systems were combined with crucibles of alumina, boron nitride, mullite, quartz, silicon carbide and zirconia.

Andrews, J. Barry↗
NASA NTRS1999

Evidence for Methane Segregation at the Surface of Pluto

In May 1995, a set of spectrophotometric curves of the system Pluto-Charon was recorded with the UKIRT telescope equipped with the spectrometer CGS4. As for the previous observations, the spectra cover a part of the near infrared range, between 1.4 and 2.55 micrometers, but with a higher resolution of approximately 700. In both the 1992 and 1995 data, the existence of solid methane is confirmed by numerous absorption bands, and the carbon monoxide and the nitrogen ices are identified by their respective signatures at 2.35 and 2.15 um. The solid nitrogen seems to be the principal icy component and forms a matrix in which the CH4 and CO molecules are diluted. However a spectroscopic analysis of the 1995 observations indicates that pure methane may coexist with its diluted phase in N2. In order to derive the horizontal and vertical distribution of these different species and to obtain some quantitative information about their characteristics, we have modeled the spectrum of May 15 that corresponds to the maximum of Pluto's visible light curve. This was achieved by means of a radiative transfer algorithm dealing with compact and stratified media. Among the various representations we have tested to describe the surface of Pluto, only a geographical mixture of three distinct units explains all the significant structures of the analyzed spectrum. The first unit is a thin granular layer of pure CH4 covering a compact polycrystalline substratum of N2-CH4-CO, which are in a molecular mixture (concentrations of and CO of the order of 0.45%, 0.1-0.2% respectively). It covers about 70% of the observed area and corresponds to volatile deposits that are sublimating under solar illumination. The second unit is either (a) a single thick layer of pure granular methane or (b) a unit similar to the first unit but with the two components inverted (i.e. with CH4 forming a substratum and the N2-CH4-CO mixture a superficial layer of fine grains). Covering 20% of the surface, it represents some old surfaces that have been sublimated for a long time, and eventually recovered later by very small amounts of fresh deposits of the molecular mixture N2-CH4-CO. Finally, the third unit may result from the condensation of very fine grains of nearly pure N2. It covers the remainder of the surface (about 10%). All these results allow a better understanding of the processes of deposition, metamorphism, sublimation and transport affecting the different ices detected on Pluto during its climatic cycles.

Doute, S.↗
NASA NTRS2020

Structural evolution, electrochemical kinetic properties, and stability of A-site doped perovskite Sr(1-x)Yb(x)CoO(3-δ)

Mixed ionic and electronic conducting (MIEC) perovskite SrCoO(3-δ) is a widely studied (electro)catalyst for the oxygen reduction reaction (ORR) and possesses different crystal structures at different temperatures. These temperature dependent phase transitions significantly impact the ordering of oxygen vacancies and electrochemical kinetic properties as well as the reliability of the related devices. Some of the crystal structures formed, e.g. hexagonal phases, turn out to be almost impermeable to oxygen gas. Therefore, it is important to stabilize the crystal structure of SrCoO(3-δ) that favors the ORR over a wide temperature range. Herein, the partial substitution of the A-site Sr with Yb is systematically studied, including synthesis, characterization and analysis of structural evolution, electrochemical kinetic properties, thermal stability, and stability in a CO2-containing atmosphere. The results indicate that Sr(0.90)Yb(0.10)CoO(3-δ) is able to stabilize the tetragonal crystal structure with less ordered oxygen vacancies, leading to polarization resistances of 0.051, 0.115 and 0.272 U sq.cm at 750, 700 and 650 °C, respectively, on symmetrical cells. Sr(0.90)Yb(0.10)CoO(3-δ) demonstrates a very stable surface oxygen vacancy distribution and electronic structure near oxygen vacancies but dissociation of adsorbed oxygen molecules into atomic oxygen is affected by surface Sr segregation, and polarization resistance degradation is mainly induced by surface Sr segregation. Furthermore, Sr(0.90)Yb(0.10)CoO(3-δ) exhibits excellent thermal stability as well as excellent recovery stability and improved polarization performance after a few pure air/CO2-containing air treatment cycles at 700 °C. However, a hysteresis behavior of polarization performance is observed at 650 °C during gas cycling treatment, which may cause long-term degradation of the Sr(0.90)Yb(0.10)CoO(3-δ) electrode. The different polarization behaviors during gas cycling treatment are induced by different sensitivities of the formed surface strontium carbonate and chemisorbed surface oxo-carbonaceous species to different operating temperatures.

electrochemical kinetic↗
DOE OSTI2021

Exotic Long-Range Surface Reconstruction on La 0.7 Sr 0.3 MnO 3 Thin Films

Due to an extremely diverse phase space, La 1–x Sr x MnO 3 , as with other manganites, offers a wide range of tunability and applications including colossal magnetoresistance and use as spin-polarized electrodes. Here, we study an unprecedented, exotic surface reconstruction (6 × 6) in La 1–x Sr x MnO 3 (x = 0.3) observed via low-energy electron diffraction (LEED). Scanning tunneling microscopy (STM) shows the surface is relatively flat, with unit-cell step heights, and X-ray photoelectron spectroscopy (XPS) reveals a strong degree of Sr segregation at the surface. By combining electron diffraction and first-principles computations, we propose that the long-range surface reconstruction consists of a Sr-segregated surface with La (6 × 6) ordering. This study expands our understanding of manganite systems and underscores their ability to form interesting surface reconstructions, driven largely by cation segregation that can potentially be controlled for tuning surface ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-scale modeling of the electric field assisted sintering process

The electric field assisted sintering (EFAS) process involves tightly coupled physics that influence microstructural evolution in the particles being compacted. It is also an inherently multi-scale phenomenon, with the microstructure of the compact influencing the subsequent engineering-scale response of the sintering system. To improve understanding of how processing parameters influence microstructural evolution, we have developed a multi-scale modeling approach that couples a continuum-level model of the sintering system with a phase-field model for microstructural evolution of particles within the compact. The phase-field model couples the effect of chemical and electrical driving forces on microstructural evolution and includes the effect of charged defect segregation to surfaces and grain boundaries; this segregation leads to enhanced defect transport and heat generation at these interfaces in response to applied electric field. The effect of enhanced heat generation on particle neck growth and the influence of microstructural evolution on the engineering-scale model are demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-scale modeling of the electric field assisted sintering process

The electric field assisted sintering (EFAS) process involves tightly coupled physics that influence microstructural evolution in the particles being compacted. It is also an inherently multi-scale phenomenon, with the microstructure of the compact influencing the subsequent engineering-scale response of the sintering system. To improve understanding of how processing parameters influence microstructural evolution, we have developed a multi-scale modeling approach that couples a continuum-level model of the sintering system with a phase-field model for microstructural evolution of particles within the compact. The phase-field model couples the effect of chemical and electrical driving forces on microstructural evolution and includes the effect of charged defect segregation to surfaces and grain boundaries; this segregation leads to enhanced defect transport and heat generation at these interfaces in response to applied electric field. The effect of enhanced heat generation on particle neck growth and the influence of microstructural evolution on the engineering-scale model are demonstrated.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis of metallic glass nanoparticles by inert gas condensation

Inert Gas Condensation (IGC) is a versatile method for the synthesis of ultrafine nanoparticles. While it has been mostly used in the synthesis of nanocrystalline particles it has also been employed in the synthesis of metallic glass nanoparticles, which can be further used in the generation of nanostructured metallic glasses, known as nanoglasses. In this work, we use molecular dynamics simulations to investigate the IGC processes leading to the synthesis of Cu 64 Zr 36 amorphous nanoparticles. We investigate the growth of nanoparticles up to 7.3 nm diameter using long simulations of up to 130 ns, under relatively low pressures in the range of 4 to 10 bars. Results indicate a significant effect of pressure on the final structure of the amorphous nanoparticles, yet no clear influence on the segregation of Cu atoms to its surface. Cu segregation occurring at all pressures results in a thin Cu rich layer, about 2.5 Å thick, that coats all nanoparticles. Here, statistics of atomic Voronoi polyhedra shows that the fraction of full icosahedra in the nanoparticles produced at 4 bars is equivalent to that of bulk metallic glasses produced by melt and quench at 10 9 K/s. Higher pressures result in a lower fraction of full icosahedra.

36 MATERIALS SCIENCE↗