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The tight-binding method for interpolating first-principles total energy results

Publication ,  Journal Article
Papaconstantopoulos, DA; Mehl, MJ
Published in: Journal of Phase Equilibria
January 1, 1997

This paper presents a new tight-binding method for the evaluation of the total energy in solids. The method is calibrated to reproduce a limited set of first-principles results and is able to interpolate between different structures, at a cost which is orders of magnitude less than that required to do first-principles calculations on the same systems. The new method has been tested on all transition metals and found to produce elastic constants, vacancy formation energies, surface energies, and phonon spectra in very good agreement with first-principles calculations and experiment. The extension of this scheme to transition metal aluminides is in progress and preliminary results using CoAl as a prototype system are presented.

Duke Scholars

Published In

Journal of Phase Equilibria

DOI

ISSN

1054-9714

Publication Date

January 1, 1997

Volume

18

Issue

6

Start / End Page

593 / 597

Related Subject Headings

  • Materials
  • 4019 Resources engineering and extractive metallurgy
  • 0914 Resources Engineering and Extractive Metallurgy
 

Citation

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Papaconstantopoulos, D. A., & Mehl, M. J. (1997). The tight-binding method for interpolating first-principles total energy results. Journal of Phase Equilibria, 18(6), 593–597. https://doi.org/10.1007/BF02665817
Papaconstantopoulos, D. A., and M. J. Mehl. “The tight-binding method for interpolating first-principles total energy results.” Journal of Phase Equilibria 18, no. 6 (January 1, 1997): 593–97. https://doi.org/10.1007/BF02665817.
Papaconstantopoulos DA, Mehl MJ. The tight-binding method for interpolating first-principles total energy results. Journal of Phase Equilibria. 1997 Jan 1;18(6):593–7.
Papaconstantopoulos, D. A., and M. J. Mehl. “The tight-binding method for interpolating first-principles total energy results.” Journal of Phase Equilibria, vol. 18, no. 6, Jan. 1997, pp. 593–97. Scopus, doi:10.1007/BF02665817.
Papaconstantopoulos DA, Mehl MJ. The tight-binding method for interpolating first-principles total energy results. Journal of Phase Equilibria. 1997 Jan 1;18(6):593–597.

Published In

Journal of Phase Equilibria

DOI

ISSN

1054-9714

Publication Date

January 1, 1997

Volume

18

Issue

6

Start / End Page

593 / 597

Related Subject Headings

  • Materials
  • 4019 Resources engineering and extractive metallurgy
  • 0914 Resources Engineering and Extractive Metallurgy