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EAM potentials


Files

Here are links to EAM potential files. They are in a format which can be read by XMD. (information on the format).

Cobalt
Developed by Steve Chen, University of Connecticut.

Copper
From R. A. Johnson 3, modified to have smooth cutoff.

Gold
From R. A. Johnson 3, modified to have smooth cutoff.

Iron
From V. Shastry and D. Farkas 4.

NbAl
Developed at University of Connecticut 6.

Ni3Al
Developed by A.F Voter and S.P. Chen at Los Alamos 1,2.

Ni-Al-H
Developed by M. I. Baskes et al. 5.

RuAl
Developed at University of Connecticut 6.


External Links

EAM potential files at other sites.


References

  1. A.F. Voter and S.P. Chen, Mat. Res. Soc. Symp. Proc. 82, 175 (1987). "Accurate Interatomic Potentials for Ni, Al, and Ni3Al".

  2. A.F. Voter, in Intermetallic Compounds: Principles and Practice, edited by J.H. Westbrook and R.L. Fleischer, John Wiley and Sons, Ltd, 1995), Vol. 1, p. 77. "The Embedded Atom Method" (This paper gives complete details of the fit).

  3. R. A. Johnson, Phys Rev B 37 (8) 3924 (15 March 1988-I).

  4. Shastry, V. and Farkas, D., Molecular Statics Simulation of Crack Propagation in alpha-Fe Using EAM Potentials , MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS.

  5. M. I. Bases et al., Atomistic Calculations of Hydrogen Interactions with Ni3Al Grain Boundaries and Ni/Ni3Al Interfaces , Sandia Report SAND94-8741, January 1995.

  6. J. A. Rifkin, C. S. Becquart, D. Kim, P. C. Clapp, Dislocation Generation and Crack Propagation in Metals Examined in Molecular Dynamics Simulations, MRS Symp. Proc. "Computational Methods in Materials Science", Vol 278, Page 173, 1992.