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Russian Metallurgy (Metally)

, Volume 2019, Issue 8, pp 816–819 | Cite as

Effect of the off-Diagonal dd Electron Overlappings on the Effective Pair Interaction in the Equiatomic Cu–Ag Melt

  • N. E. DubininEmail author
Article
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Abstract

The effect of d electron overlapping between two neighboring atoms, which is off-diagonal in magnetic quantum number, on the effective pair interaction in the equiatomic Cu–Ag melt near the melting temperature is studied within the framework of the Wills–Harrison model. An increase in the fraction of off-diagonal overlapping is shown to increase the first minimum depth and to shift its coordinate to smaller interatomic distances for all three partial pair potentials.

Keywords:

transition-metal melts Wills–Harrison model Bretonnet–Silbert model pseudopotential dd electron overlapping effective pair interaction 

Notes

FUNDING

This work was performed in the framework of the state assignment to the Institute of Metallurgy, Ural Branch, Russian Academy of Sciences.

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  1. 1.Institute of Metallurgy, Ural Branch, Russian Academy of SciencesYekaterinburgRussia
  2. 2.Ural Federal University named after the first President of Russia B.N. YeltsinYekaterinburgRussia

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