Numerical Modeling of the Stability of Face-Centered Cubic Metals with High Vacancy Concentration

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The objective of this research is to assess the possibility of forming an atomically porous structure in a low-density metal, e.g., Al with vacancies up to 0.20/lattice site; and to examine the effects of hydrogen and vacancy concentration on the stability of an atomically porous structure that has been experimentally produced in nickel. The approach involves numerical modeling using the Embedded-Atom Method (EAM). High vacancy concentrations cause the Al lattice to disorder at 300K. In contrast, Ni retains the face-centered-cubic structure at 300K for vacancy concentrations up to 0.15 Vac/lattice site. Unexpectedly, the lattice with 0.15 Vac/lattice site is more ... continued below

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Somerday, Brian P. & Baskes, M. I. December 1, 1998.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

The objective of this research is to assess the possibility of forming an atomically porous structure in a low-density metal, e.g., Al with vacancies up to 0.20/lattice site; and to examine the effects of hydrogen and vacancy concentration on the stability of an atomically porous structure that has been experimentally produced in nickel. The approach involves numerical modeling using the Embedded-Atom Method (EAM). High vacancy concentrations cause the Al lattice to disorder at 300K. In contrast, Ni retains the face-centered-cubic structure at 300K for vacancy concentrations up to 0.15 Vac/lattice site. Unexpectedly, the lattice with 0.15 Vac/lattice site is more stable than the lattice with 0.10 or 0.20 Vac/lattice site. The Ni systems with 0.10 and 0.15 Vac/lattice site exhibit domains consisting of uniform lattice rotations. The Ni lattice with 0.15 Vac/lattice site is more stable with an initial distribution of random vacancies compared to ordered vacancies. The equilibrium lattice structures of Ni a d Al containing vacancies and H are less ordered to structures with vacancies only at 300K.

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Medium: P; Size: vp.

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OSTI as DE00005989

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  • Other Information: PBD: 1 Dec 1998

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  • Report No.: SAND99-8207
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/5989 | External Link
  • Office of Scientific & Technical Information Report Number: 5989
  • Archival Resource Key: ark:/67531/metadc691017

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  • December 1, 1998

Added to The UNT Digital Library

  • Aug. 14, 2015, 8:43 a.m.

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  • April 12, 2016, 2:38 p.m.

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Somerday, Brian P. & Baskes, M. I. Numerical Modeling of the Stability of Face-Centered Cubic Metals with High Vacancy Concentration, report, December 1, 1998; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc691017/: accessed October 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.