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

A. V. Ruban, H. L. Skriver, and J. K. Nørskov
Phys. Rev. Lett. 80, 1240 – Published 9 February 1998
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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.

  • Received 8 August 1997

DOI:https://doi.org/10.1103/PhysRevLett.80.1240

©1998 American Physical Society

Authors & Affiliations

A. V. Ruban, H. L. Skriver, and J. K. Nørskov

  • Center for Atomic-scale Materials Physics and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 80, Iss. 6 — 9 February 1998

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