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Embedded-atom potential for (formula presented)

Publication ,  Journal Article
Mishin, Y; Mehl, MJ; Papaconstantopoulos, DA
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 2002

An embedded-atom potential has been constructed for the intermetallic compound (formula presented) by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and (formula presented) as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of (formula presented) planar faults, and point-defect characteristics. It also reproduces the energetics and stability of all other structures included in the fit. The potential is applied to calculate equilibrium point-defect concentrations in (formula presented) as functions of temperature and composition near the stoichiometry. In contrast to previous calculations, the defect formation entropies arising from atomic vibrations are included in our calculation within the quasiharmonic approximation. Such entropies tend to increase the concentrations of thermal point defects in (formula presented) at high temperatures, but the atomic disorder mechanism remains triple-defect type up to the melting point. © 2002 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

January 1, 2002

Volume

65

Issue

22

Start / End Page

1 / 14

Related Subject Headings

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

Citation

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Mishin, Y., Mehl, M. J., & Papaconstantopoulos, D. A. (2002). Embedded-atom potential for (formula presented). Physical Review B - Condensed Matter and Materials Physics, 65(22), 1–14. https://doi.org/10.1103/PhysRevB.65.224114
Mishin, Y., M. J. Mehl, and D. A. Papaconstantopoulos. “Embedded-atom potential for (formula presented).” Physical Review B - Condensed Matter and Materials Physics 65, no. 22 (January 1, 2002): 1–14. https://doi.org/10.1103/PhysRevB.65.224114.
Mishin Y, Mehl MJ, Papaconstantopoulos DA. Embedded-atom potential for (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(22):1–14.
Mishin, Y., et al. “Embedded-atom potential for (formula presented).” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 22, Jan. 2002, pp. 1–14. Scopus, doi:10.1103/PhysRevB.65.224114.
Mishin Y, Mehl MJ, Papaconstantopoulos DA. Embedded-atom potential for (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(22):1–14.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2002

Volume

65

Issue

22

Start / End Page

1 / 14

Related Subject Headings

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