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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Surface Composition of NiPd Alloys

Surface segregation in Ni-Pd alloys has been studied using the BFS method for alloys. Not only does the method predict an oscillatory segregation profile but it also indicates that the number of Pd-enriched surface planes can vary as a function of orientation. The segregation profiles were computed as a function of temperature, crystal face, and composition. Pd enrichment of the first layer is observed in (111) and (100) surfaces, and enrichment of the top two layers occurs for (110) surfaces. In all cases, the segregation profile shows oscillations that are actually related to weak ordering tendencies in the bulk. An atom-by-atom analysis was performed to identify the competing mechanisms leading to the observed surface behaviors. Large-scale atomistic simulations were also performed to investigate the temperature dependence of the segregation profiles as well as for analysis of the bulk structures. Finally, the observed surface behaviors are discussed in relation to the bulk phase structure of Ni-Pd alloys, which exhibit a tendency to weakly order.

Noebe, Ronald D.↗
NASA NTRS2002

Site Occupancy of Ternary Additions to B2 Alloys

In this broad-based survey study, the substitutional site preference of ternary alloying additions to B2 compounds (stable at room temperature and 50/50 composition) is determined using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The method is applied to Ni, Al, Ti, Cr, Cu, Co, Fe, Ta, Hf, Mo, Nb, W, V and Ru additions to NiAl, FeAl, CoAl, CoFe, CoHf, CoTi, FeTi, RuAl, RuSi, RuHf, RuTi, and RuZr. The results are compared, when available, to experimental data and other theoretical results.

Bozzolo, Guillermo H.↗
NASA NTRS2002

Modeling of the Site Preference in Ternary B2-Ordered Ni-Al-Fe Alloys

The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni-Fe-Al alloys are determined via Monte Carlo-Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes.

Bozzolo, Guillermo H.↗
NASA NTRS2002

Atomistic Modeling of Co Growth on Cu(111]

The BFS method for alloys is applied to the study of Co growth on Cu(111). The parameterization of the Co-Cu system is obtained from first-principles calculations, and tested against known experimental features for low coverage Co deposition on Cu(100) and Cu(111). Atomistic simulations are performed to investigate the behavior of Co on Cu(111) as a function of coverage.

Khalil, Joseph↗
NASA NTRS2003

Analysis of Surface and Bulk Behavior in Ni-Pd Alloys

The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (110) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

Bozzolo, Guillermo↗
NASA NTRS2004

Atomistic Modeling of Pd Site Preference in NiTi

An analysis of the site subsitution behavior of Pd in NiTi was performed using the BFS method for alloys. Through a combination of Monte Carlo simulations and detailed atom-by-atom energetic analyses of various computational cells, representing compositions of NiTi with up to 10 at% Pd, a detailed understanding of site occupancy of Pd in NiTi was revealed. Pd subsituted at the expense of Ni in a NiTi alloy will prefer the Ni-sites. Pd subsituted at the expense of Ti shows a very weak preference for Ti-sites that diminishes as the amount of Pd in the alloy increases and as the temperature increases.

Bozzolo, Guillermo↗
NASA NTRS1996

New Theoretical Technique Developed for Predicting the Stability of Alloys

When alloys are being designed for aeronautical and other applications, a substantial experimental effort is necessary to make incremental changes in the desired alloy properties. A scheme to narrow the field to the most promising candidates would substantially reduce the high cost of this experimental screening. Such a method for determining alloy properties, called the BFS (Bozzolo, Ferrante, and Smith) method, has been developed at the NASA Lewis Research Center. This method was used to calculate the thermal stability and mechanical strength of 200 alloys of Ni3Al, with Cu and Au impurities forming ternary and quaternary compounds. With recent advances in the method, almost any metallic impurity and crystal structure can be addressed. In addition, thermal effects can be addressed with Monte Carlo techniques. At present, an experimental program is in progress to verify these results. The method identified a small number of the most promising candidates from the 200 alloys with the largest negative heat of formation and the highest bulk modulus. This calculation required only 5 min of CPU time on a VAX computer. It is clear that semi-empirical methods have achieved the level of development and reliability to warrant examining this new approach to the problem of alloy design. The present work was meant to demonstrate, perhaps in a rather simple way, this power. This type of application of atomistic simulation methods can narrow the gap and improve the feedback between theoretical predictions and laboratory experimentation.

Source record↗
NASA NTRS2005

Computational Materials Program for Alloy Design

The research program sponsored by this grant, "Computational Materials Program for Alloy Design", covers a period of time of enormous change in the emerging field of computational materials science. The computational materials program started with the development of the BFS method for alloys, a quantum approximate method for atomistic analysis of alloys specifically tailored to effectively deal with the current challenges in the area of atomistic modeling and to support modern experimental programs. During the grant period, the program benefited from steady growth which, as detailed below, far exceeds its original set of goals and objectives. Not surprisingly, by the end of this grant, the methodology and the computational materials program became an established force in the materials communitiy, with substantial impact in several areas. Major achievements during the duration of the grant include the completion of a Level 1 Milestone for the HITEMP program at NASA Glenn, consisting of the planning, development and organization of an international conference held at the Ohio Aerospace Institute in August of 2002, finalizing a period of rapid insertion of the methodology in the research community worlwide. The conference, attended by citizens of 17 countries representing various fields of the research community, resulted in a special issue of the leading journal in the area of applied surface science. Another element of the Level 1 Milestone was the presentation of the first version of the Alloy Design Workbench software package, currently known as "adwTools". This software package constitutes the first PC-based piece of software for atomistic simulations for both solid alloys and surfaces in the market.Dissemination of results and insertion in the materials community worldwide was a primary focus during this period. As a result, the P.I. was responsible for presenting 37 contributed talks, 19 invited talks, and publishing 71 articles in peer-reviewed journals, as detailed later in this Report.

Bozzolo, Guillermo↗
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 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 methods. 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 parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Good, Brian S.↗
NASA NTRS2004

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. 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 LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Good, Brian S.↗
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 NTRS2003

Alloy Design Workbench-Surface Modeling Package Developed

NASA Glenn Research Center's Computational Materials Group has integrated a graphical user interface with in-house-developed surface modeling capabilities, with the goal of using computationally efficient atomistic simulations to aid the development of advanced aerospace materials, through the modeling of alloy surfaces, surface alloys, and segregation. The software is also ideal for modeling nanomaterials, since surface and interfacial effects can dominate material behavior and properties at this level. Through the combination of an accurate atomistic surface modeling methodology and an efficient computational engine, it is now possible to directly model these types of surface phenomenon and metallic nanostructures without a supercomputer. Fulfilling a High Operating Temperature Propulsion Components (HOTPC) project level-I milestone, a graphical user interface was created for a suite of quantum approximate atomistic materials modeling Fortran programs developed at Glenn. The resulting "Alloy Design Workbench-Surface Modeling Package" (ADW-SMP) is the combination of proven quantum approximate Bozzolo-Ferrante-Smith (BFS) algorithms (refs. 1 and 2) with a productivity-enhancing graphical front end. Written in the portable, platform independent Java programming language, the graphical user interface calls on extensively tested Fortran programs running in the background for the detailed computational tasks. Designed to run on desktop computers, the package has been deployed on PC, Mac, and SGI computer systems. The graphical user interface integrates two modes of computational materials exploration. One mode uses Monte Carlo simulations to determine lowest energy equilibrium configurations. The second approach is an interactive "what if" comparison of atomic configuration energies, designed to provide real-time insight into the underlying drivers of alloying processes.

Abel, Phillip B.↗
NASA NTRS2004

adwTools Developed: New Bulk Alloy and Surface Analysis Software for the Alloy Design Workbench

A suite of atomistic modeling software, called the Alloy Design Workbench, has been developed by the Computational Materials Group at the NASA Glenn Research Center and the Ohio Aerospace Institute (OAI). The main goal of this software is to guide and augment experimental materials research and development efforts by creating powerful, yet intuitive, software that combines a graphical user interface with an operating code suitable for real-time atomistic simulations of multicomponent alloy systems. Targeted for experimentalists, the interface is straightforward and requires minimum knowledge of the underlying theory, allowing researchers to focus on the scientific aspects of the work. The centerpiece of the Alloy Design Workbench suite is the adwTools module, which concentrates on the atomistic analysis of surfaces and bulk alloys containing an arbitrary number of elements. An additional module, adwParams, handles ab initio input for the parameterization used in adwTools. Future modules planned for the suite include adwSeg, which will provide numerical predictions for segregation profiles to alloy surfaces and interfaces, and adwReport, which will serve as a window into the database, providing public access to the parameterization data and a repository where users can submit their own findings from the rest of the suite. The entire suite is designed to run on desktop-scale computers. The adwTools module incorporates a custom OAI/Glenn-developed Fortran code based on the BFS (Bozzolo- Ferrante-Smith) method for alloys, ref. 1). The heart of the suite, this code is used to calculate the energetics of different compositions and configurations of atoms.

Bozzolo, Guillermo↗
NASA NTRS2007

Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys

This chapter describes the role of quantum approximate methods in the understanding of complex multicomponent alloys at the atomic level. The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations and simplifications in otherwise rigorous theoretical schemes. As a promising example of the role that such approximate methods might have in the development of complex systems, the BFS method for alloys is presented and applied to Ru-rich Ni-base superalloys and also to the NiAI(Ti,Cu) system, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of such complex systems.

Bozzolo, Guillermo↗
NASA NTRS2011

Interfaces - Weak Links, Yet Great Opportunities

Inadequate turbomachine interface design can rapidly degrade system performance, yet provide great opportunity for improvements. Engineered coatings of seals and bearing interfaces are major issues in the operational life of power systems. Coatings, films, and combined use of both metals and ceramics play a major role in maintaining component life. Interface coatings, like lubricants, are sacrificial for the benefit of the component. Bearing and sealing surfaces are routinely protected by tribologically paired coatings such as silicon diamond like coatings (SiDLC) in combination with an oil lubricated wave bearing that prolongs bearing operational life. Likewise, of several methods used or researched for detecting interface failures, dopants within coatings show failures in functionally graded ceramic coatings. The Bozzolo-Ferrante-Smith (BFS) materials models and quantum mechanical tools, employed in interface design, are discussed.

Hendricks, Robert C.↗
NASA NTRS2012

Constructing COMSOL Models of a Bacteriological Fuel Cell

We show very initial work on a specific bioelectrochemical system (BES), a bacteriologically driven 'fuel cell' (BFS), that is intended to process waste products, such as CO2 and brine. (1) Processing is the priority, not power generation (2) Really a Microbial Electrolysis Cell (MEC)

Coker, Robert↗