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

• Interatomic potentials NIST Material Measurement Laboratory
• Interatomic potentials from Prof. Howard Sheng.

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.