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  • 2000-2004  (12)
  • 1
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    Surface segregation in ternary alloys (2000)
    Elsevier
    Details
    Publication Date: 2000-05-01
    Print ISSN: 0039-6028
    Electronic ISSN: 1879-2758
    Topics: Physics
    Published by Elsevier
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    PAPER CURRENT
  • 2
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    Surface composition of alloys via BFS atomistic Monte Carlo simulation (2002)
    Elsevier
    Details
    Publication Date: 2002-06-01
    Print ISSN: 0039-6028
    Electronic ISSN: 1879-2758
    Topics: Physics
    Published by Elsevier
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  • 3
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    Elastohydrodynamic rebound of spheres from coated surfaces (2002)
    Cambridge University Press
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    Publication Date: 2002-10-08
    Description: Experiments were performed to measure the rebound velocities of small plastic and metal spheres dropped from various heights onto a smooth quartz surface coated with a thin layer of viscous fluid. The spheres stick without rebounding for low impact velocities, due to viscous dissipation in the thin fluid layer. Above a critical impact velocity, however, the lubrication forces in the thin layer cause elastic deformation and rebound of the spheres. The apparent coefficient of restitution increases with the ratio of the Stokes number to its critical value for rebound, where the Stokes number is a dimensionless ratio of the inertia of the sphere to viscous forces in the fluid. The critical Stokes number required for rebound decreases weakly with increasing values of a dimensionless elasticity parameter which is a ratio of the viscous forces which cause deformation to the elastic forces which resist deformation. The experimental results show good agreement with an approximate model based on lubrication theory for undeformed spheres and scaling relations for elastic deformation.
    Print ISSN: 0022-1120
    Electronic ISSN: 1469-7645
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Published by Cambridge University Press
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  • 4
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    Software Package Completed for Alloy Design at the Atomic Level (2001)
    In:  CASI
    Details
    Publication Date: 2018-06-02
    Description: 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.
    Keywords: Computer Programming and Software
    Type: Research and Technology 2000; NASA/TM-2001-210605
    Format: application/pdf
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    NASA TECHNICAL REPORTS
  • 5
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    Alloy Design Workbench-Surface Modeling Package Developed (2003)
    In:  CASI
    Details
    Publication Date: 2018-06-05
    Description: 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.
    Keywords: Computer Programming and Software
    Type: Research and Technology 2002; NASA/TM-2003-211990
    Format: application/pdf
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  • 6
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    Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations (2004)
    In:  Other Sources
    Details
    Publication Date: 2019-07-18
    Description: 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.
    Keywords: Metals and Metallic Materials
    Type: American Physical Society March Meeting; Mar 21, 2004 - Mar 25, 2004; Montreal; Canada
    Format: text
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  • 7
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    Energetics of Single Substitutional Impurities in NiTi (2003)
    In:  Other Sources
    Details
    Publication Date: 2019-07-18
    Description: Shape-memory alloys are of considerable current interest, with applications ranging from stents to Mars rover components. In this work, we present results on the energetics of single substitutional impurities in B2 NiTi. Specifically, energies of Pd, Pt, Zr and Hf impurities at both Ni and Ti sites are computed. All energies are computed using the CASTEP ab initio code, and, for comparison, using the quantum approximate energy method of Bozzolo, Ferrante and Smith. Atomistic relaxation in the vicinity of the impurities is investigated via quantum approximate Monte Carlo simulation, and in cases where the relaxation is found to be important, the resulting relaxations are applied to the ab initio calculations. We compare our results with available experimental work.
    Keywords: Metals and Metallic Materials
    Type: American Physical Society March Meeting; 22-26 Marc. 2004; Montreal; Canada
    Format: text
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  • 8
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    Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations (2003)
    In:  Other Sources
    Details
    Publication Date: 2019-07-18
    Description: 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.
    Keywords: Metals and Metallic Materials
    Type: American Physical Society March Meeting; Mar 22, 2004 - Mar 26, 2004; Montreal; Canada
    Format: text
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  • 9
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    Heats of Segregation and Segregation Profiles of BCC Metals (2002)
    In:  CASI
    Details
    Publication Date: 2019-07-13
    Description: The composition of metal alloy surfaces is often different from that of the bulk. Some alloys exhibit surface segregation, where one or more species reside preferentially at or near the surface. A detailed understanding of this behavior is necessary to correctly model such phenomena as adhesion or catalysis. Several phenomenological approaches to the problem have been put forward, falling into two broad categories: Thermodynamic approaches, where the equilibrium distribution of chemical species is computed. Atomistic approaches, where the tendency of a species to segregate is determined by computation of the energies of single atoms of that species in bulk and surface environments.
    Keywords: Metals and Metallic Materials
    Type: E-13584 , Applied Surface Modeling: Experiment, Theory and Simulations; Aug 21, 2002 - Aug 23, 2002; Cleveland, OH; United States
    Format: application/pdf
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  • 10
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    Surface Segregation in Ternary Alloys (2000)
    In:  CASI
    Details
    Publication Date: 2019-07-10
    Description: 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.
    Keywords: Metals and Metallic Materials
    Type: NASA/TM-2000-209958 , E-12216 , NAS 1.15:209958
    Format: application/pdf
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