Correction to the Wills-Harrison Approach: Influence on the First Minimum of the Effective Pair Interaction

Author:

Dubinin Nikolai1

Affiliation:

1. Ural Federal University

Abstract

An influence of the degree of account of the non-diagonal couplings between d electrons sited on different atoms in a transition metal on the main characteristics of the first minimums of the Wills-Harrison (WH) effective pair potentials in liquid Fe, Co and Ni are investigated. It is found that at full aforementioned account the WH potential is transformed to the simple-metal-pseudopotential-theory effective pair potential and that first-minimum positions of WH potentials abruptly shift to right side at predominance of the non-diagonal d-d-couplings in a metal.

Publisher

Trans Tech Publications, Ltd.

Reference22 articles.

1. W.A. Harrison, Pseudopotentials in the Theory of Metals, Benjamin, New York, (1966).

2. J. Hafner, From Hamiltonians to Phase Diagrams – The Electronic and Statistical-Mechanical Theory of s, p Bonded Metals and Alloys, Springer, Berlin, (1987).

3. N.A. Vatolin, A.A. Yuryev, N. E. Dubinin, Calculation of the thermodynamic properties of liquid Na-K-Cs alloy by pseudopotential method, Dokl. Akad. Nauk 323 (1992) 880-884.

4. N.E. Dubinin, A.A. Yuryev, N.A. Vatolin, Thermodynamic properties of ternary liquid metal alloys, High Temperature Materials and Processes 14 (1995) 285-290.

5. N.E. Dubinin, A.A. Yuryev, N.A. Vatolin, Thermodynamics of alkali-alkali liquid alloys. Calculation by pseudopotential method and thermodynamic perturbation theory, Thermochimica Acta 316 (1998) 123-129.

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