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An Extension of the Embedded Atom Method

Published online by Cambridge University Press:  16 February 2011

R. Pasianot ,
E. J. Savino ,
S. Rao  and
D. Farkas
R. Pasianot
Affiliation:
Department of Materials Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061.
E. J. Savino
Affiliation:
Department of Materials Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061.
S. Rao
Affiliation:
Department of Materials Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061.
D. Farkas
Affiliation:
Department of Materials Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA 24061.
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Extract

For the class of materials in which covalent effects are important, there is still no simple and reliable scheme, adapted to computer simulations, that can handle angle de- pendent forces. Either they are based on the introduction of three body (or higher) [1] interactions, or demand unphysical behavior from the many body functions used [2,3]. In the first case, computer efficiency is considerably low due to the large amounts of calculations required; in the second case a negative curvature of the embedding function must be assumed for materials in which the Cauchy pressure is negative, and this is contrary to the current interpretations of that function.

In the present work we derive a method to introduce many body shear forces, suited to computer simulations, which is free from the shortcomings mentioned above.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 101
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1. Baskes, M.I., Phys. Rev. Lett. 59, 2666 (1997)Google Scholar
2. Daw, M.S. in “Atomistic Simulation of Materials”. p. 181, ed. by Vitek, V. and Srolovitz, D.J., Plenum Press, NY (1989)Google Scholar
3. Johnson, R.A., Oh, D.J., Journ. Mat. Res. 4(5), 1195 (1989)Google Scholar
4. Finnis, M.W., Sinclair, J.E., Phil. Mag. AS 50, 45 (1984)Google Scholar
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