Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals

Density-functional-theory calculations of twin-boundary energies in hexagonal close packed metals reveal anomalously low values for elemental Tc and Re, which can be lowered further by alloying with solutes that reduce the electron per atom ratio. The anomalous behavior is linked to atomic geometrie...

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Bibliographic Details
Published in:Physical review letters 2015-08, Vol.115 (6), p.065501-065501, Article 065501
Main Authors: de Jong, Maarten, Kacher, J, Sluiter, M H F, Qi, L, Olmsted, D L, van de Walle, A, Morris, J W, Minor, A M, Asta, M
Format: Article
Language:English
Subjects:
Electronics
HCP metals
Mathematical analysis
Mechanical properties
Phases
Structural stability
Transition metals
Twin boundaries
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Summary:Density-functional-theory calculations of twin-boundary energies in hexagonal close packed metals reveal anomalously low values for elemental Tc and Re, which can be lowered further by alloying with solutes that reduce the electron per atom ratio. The anomalous behavior is linked to atomic geometries in the interface similar to those observed in bulk tetrahedrally close packed phases. The results establish a link between twin-boundary energetics and the theory of bulk structural stability in transition metals that may prove useful in controlling mechanical behavior in alloy design.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.115.065501