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Transferable Total Energy Parametrization for Metals

Published online by Cambridge University Press:  01 January 1992

M. Sigalas  and
D.A. Papaconstantopoulos
M. Sigalas
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. 20375
D.A. Papaconstantopoulos
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. 20375
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Abstract

We have investigated total energy expressions that consist of a term describing the eigenvalue sum and a pair potential term. Such expressions can be used to fit the results of first principles total energy calculations at given structures, and then obtain the total energy of another configuration of atoms avoiding the complexity of further ab initio calculations.

In this work we present a method of fitting APW total energy results to a non-orthogonal tight-binding Hamiltonian from which the sum of the eigenvalues is derived and to a pair potential represented by a 5th order polynomial. We fit total energies for the fee and bec structures and we then obtain the elastic constants Cij in good agreement with both full potential LAPW calculations and experiment. We present results of this method for Ir.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 27
Copyright
Copyright © Materials Research Society 1993

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References

REFERENCES

1.See for example Zhong, W., Li, Y.S. and Tomanek, D., Phys. Rev. B44, 13053 (1991).Google Scholar
2. Slater, J.C. and Koster, G.F., Phys. Rev. 94, 1498 (1954); D.A. Papaconstantopoulos, “Handbook of the Band Structure of Elemental Solids,” (Plenum, N.Y., 1986).Google Scholar
3. Sigalas, M., Papaconstantopoulos, D.A. and Bacalis, N.C., Phys. Rev. B45, 5777 (1992).Google Scholar
4. Mehl, M.J., Klein, B.M. and Papaconstantopoulos, D.A., Chapter in “IntermetallicCompounds - Principles and Practice,” Vol. 1, Westbrook, J.H. and Fleischer, R.L., eds.(Wiley, London, 1993).Google Scholar