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A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling

Publication ,  Journal Article
Spanos, G; Geltmacher, AB; Lewis, AC; Bingert, JF; Mehl, M; Papaconstantopoulos, D; Mishin, Y; Gupta, A; Matic, P
Published in: Materials Science and Engineering: A
April 15, 2007

This paper provides a brief overview of a multidisciplinary effort at the Naval Research Laboratory aimed at developing a computationally-based methodology to assist in the design of advanced Naval steels. This program uses multiple computational techniques ranging from the atomistic length scale to continuum response. First-principles electronic structure calculations using density functional theory were employed, semi-empirical angular dependent potentials were developed based on the embedded atom method, and these potentials were used as input into Monte-Carlo and molecular dynamics simulations. Experimental techniques have also been applied to a super-austenitic stainless steel (AL6XN) to provide experimental input, guidance, verification, and enhancements to the models. These experimental methods include optical microscopy, scanning electron microscopy, transmission electron microscopy, electron backscatter diffraction, and serial sectioning in conjunction with computer-based three-dimensional reconstruction and quantitative analyses. The experimental results are also used as critical input into mesoscale finite element models of materials response. © 2006 Elsevier B.V. All rights reserved.

Duke Scholars

Published In

Materials Science and Engineering: A

DOI

ISSN

0921-5093

Publication Date

April 15, 2007

Volume

452-453

Start / End Page

558 / 568

Related Subject Headings

  • Materials
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0910 Manufacturing Engineering
 

Citation

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Spanos, G., Geltmacher, A. B., Lewis, A. C., Bingert, J. F., Mehl, M., Papaconstantopoulos, D., … Matic, P. (2007). A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling. Materials Science and Engineering: A, 452453, 558–568. https://doi.org/10.1016/j.msea.2006.10.110
Spanos, G., A. B. Geltmacher, A. C. Lewis, J. F. Bingert, M. Mehl, D. Papaconstantopoulos, Y. Mishin, A. Gupta, and P. Matic. “A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling.” Materials Science and Engineering: A 452–453 (April 15, 2007): 558–68. https://doi.org/10.1016/j.msea.2006.10.110.
Spanos G, Geltmacher AB, Lewis AC, Bingert JF, Mehl M, Papaconstantopoulos D, et al. A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling. Materials Science and Engineering: A. 2007 Apr 15;452–453:558–68.
Spanos, G., et al. “A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling.” Materials Science and Engineering: A, vol. 452–453, Apr. 2007, pp. 558–68. Scopus, doi:10.1016/j.msea.2006.10.110.
Spanos G, Geltmacher AB, Lewis AC, Bingert JF, Mehl M, Papaconstantopoulos D, Mishin Y, Gupta A, Matic P. A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling. Materials Science and Engineering: A. 2007 Apr 15;452–453:558–568.
Journal cover image

Published In

Materials Science and Engineering: A

DOI

ISSN

0921-5093

Publication Date

April 15, 2007

Volume

452-453

Start / End Page

558 / 568

Related Subject Headings

  • Materials
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0910 Manufacturing Engineering