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Beyond the Embedded Atom Interatomic Potential

Published online by Cambridge University Press:  28 February 2011

Eduardo J. Savino  and
R. Pasianot
Eduardo J. Savino
Affiliation:
Satish Rao, Department or Materials Engineering, Virginia Polytechnic Institute andState University, Blacksburg, VA 24061
R. Pasianot
Affiliation:
Departmento Materiales, Comision Nacional de Energia Atomica Buenos Aires, Argentina
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Abstract

We briefly discuss some of the advantages and limitations of using embedded atom interatomic potentials for simulating the static configuration and dynamics of lattice defects. In metals, the embedded atom potentials provide a physically more realistic approximation than simple pair interaction potentials without a significant increase in computer time needed for defect simulation studies. However, in some cases, n-body shear forces, i.e bond angle interatomic forces may be needed for fitting experimental results related to defect configuration. One such example is the elastic neutron scattering data from N interstitials in Nb [1]. Also, such bond angle forces must be included in a realistic model of atomic interactions in metals, expecially in highly anisotropic bee transition metals. Extending the concept of the embedded atom method, we propose a new form for the interatomic potential in metals which includes bond angle forces. General expressions for the elastic constants in bee and fee structures are deduced.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 43
Copyright
Copyright © Materials Research Society 1989

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References

1. Rao, S., Savino, E.J. and Houska, C.R. in ‘Mat. Res. Soc. Symp. Proc.’, v82, p187 (1987).Google Scholar
2. Savino, E.J. and Rao, S., submitted for publication in Phys. Rev.Google Scholar
3. Finnis, M.W. and Sinclair, J.E., Philo. Mag. A, 50, No. 1, 45 (1984).Google Scholar
4. Daw, M.S. and Baskes, M.I.; Phys. Rev. B, 29, 6443 (1984).Google Scholar
5. Ercolessi, F., Tosatti, E. and Parinello, M., Phys. Rev. Let. 57, 719 (1986).CrossRefGoogle Scholar
6. Scott, J.J. and Zaremba, E., Phys. Rev. B, 22, 1564 (1980).Google Scholar
7. Norskov, J.K., Phys. Rev. B26, 2875 (1982).Google Scholar
8. Liebried, G. in ‘Point Defects in Metals’, Springer Tracts in Modern Physics, V81, p107 (1978).Google Scholar
9. Dosch, H., Schewrin, A.V. and Peisl, J., Phys. Rev. B34, No. 3, 1654 (1986).CrossRefGoogle Scholar