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Dynamical properties of Au from tight-binding molecular-dynamics simulations

Publication ,  Journal Article
Kirchhoff, F; Mehl, MJ; Papanicolaou, NI; Papaconstantopoulos, DA; Khan, FS
Published in: Physical Review B - Condensed Matter and Materials Physics
April 9, 2001

We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical matrix using a supercell approach. In addition, we performed molecular-dynamics simulations at various temperatures to obtain the temperature dependence of the lattice constant and of the atomic mean-square displacement, as well as the phonon density-of-states and phonon-dispersion curves at finite temperature. We further tested the transferability of the model to different atomic environments by simulating liquid gold. Whenever possible, we compared these results to experimental values. © 2001 The American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

April 9, 2001

Volume

63

Issue

19

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Kirchhoff, F., Mehl, M. J., Papanicolaou, N. I., Papaconstantopoulos, D. A., & Khan, F. S. (2001). Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B - Condensed Matter and Materials Physics, 63(19). https://doi.org/10.1103/PhysRevB.63.195101
Kirchhoff, F., M. J. Mehl, N. I. Papanicolaou, D. A. Papaconstantopoulos, and F. S. Khan. “Dynamical properties of Au from tight-binding molecular-dynamics simulations.” Physical Review B - Condensed Matter and Materials Physics 63, no. 19 (April 9, 2001). https://doi.org/10.1103/PhysRevB.63.195101.
Kirchhoff F, Mehl MJ, Papanicolaou NI, Papaconstantopoulos DA, Khan FS. Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B - Condensed Matter and Materials Physics. 2001 Apr 9;63(19).
Kirchhoff, F., et al. “Dynamical properties of Au from tight-binding molecular-dynamics simulations.” Physical Review B - Condensed Matter and Materials Physics, vol. 63, no. 19, Apr. 2001. Scopus, doi:10.1103/PhysRevB.63.195101.
Kirchhoff F, Mehl MJ, Papanicolaou NI, Papaconstantopoulos DA, Khan FS. Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B - Condensed Matter and Materials Physics. 2001 Apr 9;63(19).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

April 9, 2001

Volume

63

Issue

19

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences