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
APA
Chicago
ICMJE
MLA
NLM
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