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

Andrei Ruban; Hans Lomholt Skriver; Jens Kehlet Nørskov

doi:10.1103/PhysRevLett.80.1240

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 language	English
Journal	Physical Review Letters
Volume	80
Issue number	6
Pages (from-to)	1240-1243
ISSN	0031-9007
DOIs	https://doi.org/10.1103/PhysRevLett.80.1240
Publication status	Published - 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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10.1103/PhysRevLett.80.1240

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http://link.aps.org/doi/10.1103/PhysRevLett.80.1240

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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.",

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AB - 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.

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KW - HEATS

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