Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys

Andrei Ruban, Hans Lomholt Skriver, Jens Kehlet Nørskov

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Abstract

The solution energies of 4d metals in other 4d metals as well as the bcc-hcp structural energy differences in random 4d alloys are calculated by density functional theory. It is shown that the crystal structure of the host plays a crucial role in the solid solubility. A local virtual bond approximation accounts for the calculated solution energies and explains the substantial reduction in structural energy caused by randomness.
Original languageEnglish
JournalPhysical Review Letters
Volume80
Issue number6
Pages (from-to)1240-1243
ISSN0031-9007
DOIs
Publication statusPublished - 1998

Bibliographical note

Copyright (1998) by the American Physical Society.

Keywords

  • NI
  • TIGHT-BINDING THEORY
  • CU
  • AU
  • ENERGY
  • INTERATOMIC POTENTIALS
  • GROUND-STATE PROPERTIES
  • HEATS
  • ENTHALPY

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