Skip to main content
Journal cover image

Application of a tight-binding total-energy method for FeAl

Publication ,  Journal Article
Yang, SH; Mehl, MJ; Papaconstantopoulos, DA; Scott, MB
Published in: Journal of Physics Condensed Matter
March 4, 2002

The Naval Research Laboratory tight-binding (TB) method accurately describes the electronic and mechanical properties of many elemental systems, including semiconductors, simple metals, and transition metals. We report an extension of the method to an intermetallic compound, FexAl1-x. We found a set of non-orthogonal TB parameters which reproduced the electronic structure and total energy versus volume of a set of first-principles linearized augmented-plane-wave (LAPW) calculations for the B1 (NaCl), B2 (CsCl), D03 (Fe3Al), Clb (MoSi2), and B32 (NaTl) structures. Structural properties, such as lattice constants and bulk moduli, and electronic properties, such as the densities of states and energy bands, are reproduced well. In addition, quantities that were not fitted, such as elastic constants, are found to be in very good agreement with independent LAPW calculations.

Duke Scholars

Published In

Journal of Physics Condensed Matter

DOI

ISSN

0953-8984

Publication Date

March 4, 2002

Volume

14

Issue

8

Start / End Page

1895 / 1902

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Yang, S. H., Mehl, M. J., Papaconstantopoulos, D. A., & Scott, M. B. (2002). Application of a tight-binding total-energy method for FeAl. Journal of Physics Condensed Matter, 14(8), 1895–1902. https://doi.org/10.1088/0953-8984/14/8/317
Yang, S. H., M. J. Mehl, D. A. Papaconstantopoulos, and M. B. Scott. “Application of a tight-binding total-energy method for FeAl.” Journal of Physics Condensed Matter 14, no. 8 (March 4, 2002): 1895–1902. https://doi.org/10.1088/0953-8984/14/8/317.
Yang SH, Mehl MJ, Papaconstantopoulos DA, Scott MB. Application of a tight-binding total-energy method for FeAl. Journal of Physics Condensed Matter. 2002 Mar 4;14(8):1895–902.
Yang, S. H., et al. “Application of a tight-binding total-energy method for FeAl.” Journal of Physics Condensed Matter, vol. 14, no. 8, Mar. 2002, pp. 1895–902. Scopus, doi:10.1088/0953-8984/14/8/317.
Yang SH, Mehl MJ, Papaconstantopoulos DA, Scott MB. Application of a tight-binding total-energy method for FeAl. Journal of Physics Condensed Matter. 2002 Mar 4;14(8):1895–1902.
Journal cover image

Published In

Journal of Physics Condensed Matter

DOI

ISSN

0953-8984

Publication Date

March 4, 2002

Volume

14

Issue

8

Start / End Page

1895 / 1902

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics