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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

Bozzolo, Guillermo↗
NASA NTRS1991

Concentration transient analysis of antimony surface segregation during Si(100) molecular beam epitaxy

Antimony surface segregation during Si(100) molecular beam epitaxy (MBE) was investigated at temperatures T(sub s) = 515 - 800 C using concentration transient analysis (CTA). The dopant surface coverage Theta, bulk fraction gamma, and incorporation probability sigma during MBE were determined from secondary-ion mass spectrometry depth profiles of modulation-doped films. Programmed T(sub s) changes during growth were used to trap the surface-segregated dopant overlayer, producing concentration spikes whose integrated area corresponds to Theta. Thermal antimony doping by coevaporation was found to result in segregation strongly dependent on T(sub s) with Theta(sub Sb) values up to 0.9 monolayers (ML): in films doped with Sb(+) ions accelerated by 100 V, Theta(sub Sb) was less than or equal to 4 x 10(exp -3) ML. Surface segregation of coevaporated antimony was kinematically limited for the film growth conditions in these experiments.

Markert, L. C.↗
NASA NTRS2000

Surface Segregation in Ternary Alloys

Surface segregation profiles of binary (Cu-Ni, Au-Ni, Cu-Au) and ternary (Cu-Au-Ni) alloys are determined via Monte Carlo-Metropolis computer simulations using the BFS method for alloys for the calculation of the energetics. The behavior of Cu or Au in Ni is contrasted with their behavior when both are present. The interaction between Cu and Au and its effect on the segregation profiles for Cu-Au-Ni alloys is discussed.

Good, Brian↗
NASA NTRS1972

Thermal effects in equilibrium surface segregation in a copper/10-atomic-percent-aluminum alloy using Auger electron spectroscopy

Equilibrium surface segregation of aluminum in a copper-10-atomic-percent-aluminum single crystal alloy oriented in the /111/ direction was demonstrated by using Auger electron spectroscopy. This crystal was in the solid solution range of composition. Equilibrium surface segregation was verified by observing that the aluminum surface concentration varied reversibly with temperature in the range 550 to 850 K. These results were curve fitted to an expression for equilibrium grain boundary segregation and gave a retrieval energy of 5780 J/mole (1380 cal/mole) and a maximum frozen-in surface coverage three times the bulk layer concentration. Analyses concerning the relative merits of sputtering calibration and the effects of evaporation are also included.

Ferrante, J.↗
NASA NTRS1973

Auger electron spectroscopy study of surface segregation in the binary alloys copper-1 atomic percent indium, copper-2 atomic percent tin, and iron-6.55 atomic percent silicon

Auger electron spectroscopy was used to examine surface segregation in the binary alloys copper-1 at. % indium, copper-2 at. % tin and iron-6.55 at. % silicon. The copper-tin and copper-indium alloys were single crystals oriented with the /111/ direction normal to the surface. An iron-6.5 at. % silicon alloy was studied (a single crystal oriented in the /100/ direction for study of a (100) surface). It was found that surface segregation occurred following sputtering in all cases. Only the iron-silicon single crystal alloy exhibited equilibrium segregation (i.e., reversibility of surface concentration with temperature) for which at present we have no explanation. McLean's analysis for equilibrium segregation at grain boundaries did not apply to the present results, despite the successful application to dilute copper-aluminum alloys. The relation of solute atomic size and solubility to surface segregation is discussed. Estimates of the depth of segregation in the copper-tin alloy indicate that it is of the order of a monolayer surface film.

Ferrante, J.↗
NASA NTRS1989

Correlations and alloy properties - Growth, vacancies, surface segregation

The aspects of bonding interaction mechanisms which have an impact on the correlation state of alloy semiconductors are demonstrated. The effect of the correlation state on liquidus and solidus curves, on surface segregation, and on vacancy densities is deduced. Vacancy energies for several alloys are presented, and tentative conclusions are drawn about their effects on diffusion, doping, and ion beam processing. Features of the theory of surface segregation in semiconductor alloys are then presented.

Sher, A.↗
NASA NTRS1993

Surface Segregation in Cu-Ni Alloys

Monte Carlo simulation is used to calculate the composition profiles of surface segregation of Cu-Ni alloys. The method of Bozzolo, Ferrante, and Smith is used to compute the energetics of these systems as a function of temperature, crystal face, and bulk concentration. The predictions are compared with other theoretical and experimental results.

Good, Brian↗
NASA NTRS1973

Surface segregation in titanium as monitored by Auger electron spectroscopy

Investigation of the surface diffusion and segregation of bulk impurities in titanium single crystals under well-defined and controlled experimental conditions. It is shown that an atomically clean titanium single-crystal surface can be obtained by argon ion bombardment within the temperature range from 700 to 800 C. It is demonstrated by Auger electron spectroscopy that, if such clean surfaces are subjected to thermal treatment, bulk impurities, especially sulfur, diffuse out to the crystal surface, and that the rate of surface segregation increases with increasing temperature.

Khan, I. H.↗
NASA NTRS1992

Oxygen-induced Al surface segregation in Al(x)Ga(1-x)As and the effect of Y overlayers on the oxidation of the Y/Al(x)Ga(1-x)As interface

The oxidation of Al(x)Ga(1-x)As (x = 0.15, AlGaAs) was studied by AES and XPS at 350 C and different oxygen exposures (up to 5 x 10 exp 4 L). Also studied were the effects of yttrium overlayers (theta = 3 ML) on the oxidation of the AlGaAs surface. Substantial oxygen-induced Al surface segregation has been observed for both yttriated and nonyttriated AlGaAs surfaces which increased with increasing oxygen exposure. Also observed is a significant Y-enhanced oxidation of the AlGaAs surface. Oxidation of the yttriated AlGaAs surface was found to be a factor of 4 greater than that of the nonyttriated surface. Also, while oxidation of the nonyttriated AlGaAs yielded mainly Al2O(x) (x less than 3) and only little Ga2O3, the yttriated AlGaAs surface oxide layer was principally Ga2O3 and stoichiometric Al2O3. However, both the yttriated and nonyttriated surfaces were found to contain metallic As within the oxide layer.

Mesarwi, A.↗
NASA NTRS2003

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Good, Brian S.↗
NASA NTRS1978

Definition and effect of chemical properties of surfaces in friction, wear, and lubrication

Chemical properties relative to their role in adhesion, friction, wear and lubrication discussed in this paper will include: (1) adsorption, both physical and chemical; (2) orientation of the solid as well as the lubricant; (3) surface energy; (4) surface segregation; (5) surface versus bulk metallurgical effects; (6) electronic nature of the surface; and (7) bonding mechanisms.

Buckley, D. H.↗
NASA NTRS1978

Definition and effect of chemical properties of surfaces in friction, wear, and lubrication

Much of the data relative to the properties of surfaces that have been used in the past in analyzing, interpreting and predicting adhesion, friction and wear behavior for solid surfaces is now suspect. With the advent of analytical surface tools, careful and complete characterization of surfaces indicate that very frequently the outermost layers of solid surfaces are markedly different in chemistry than had been previously thought. These layers, as will be shown, are extremely important in adhesion, friction and wear behavior. Some of the properties to be discussed in the paper relative to their role in adhesion, friction, wear and lubrication will include: (1) adsorption, both physical and chemical; (2) orientation of the solid as well as the lubricant; (3) surface energy; (4) surface segregation; (5) surface versus bulk metallurgical effects; (6) electronic nature of the surface; and (7) bonding mechanisms.

Buckley, D. H.↗
NASA NTRS2001

Software Package Completed for Alloy Design at the Atomic Level

As a result of a multidisciplinary effort involving solid-state physics, quantum mechanics, and materials and surface science, the first version of a software package dedicated to the atomistic analysis of multicomponent systems was recently completed. Based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of alloy and surface energetics, this package includes modules devoted to the analysis of many essential features that characterize any given alloy or surface system, including (1) surface structure analysis, (2) surface segregation, (3) surface alloying, (4) bulk crystalline material properties and atomic defect structures, and (5) thermal processes that allow us to perform phase diagram calculations. All the modules of this Alloy Design Workbench 1.0 (ADW 1.0) are designed to run in PC and workstation environments, and their operation and performance are substantially linked to the needs of the user and the specific application.

Bozzolo, Guillermo H.↗
NASA NTRS2003

Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

Good, Brian↗