title: Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals.
abstract: 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.
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.
authors: Maarten
authors: M
authors: de Jong
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.|National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors: J
authors: J
authors: Kacher
authors: Department of Materials Science and Engineering, 3mE, Delft University of Technology, Delft 2628 CD, Netherlands.
authors: M H F
authors: MH
authors: Sluiter
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.
authors: L
authors: L
authors: Qi
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.
authors: D L
authors: DL
authors: Olmsted
authors: School of Engineering, Brown University, Providence, Rhode Island 02912, USA.
authors: A
authors: A
authors: van de Walle
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.
authors: J W
authors: JW
authors: Morris
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.|National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors: A M
authors: AM
authors: Minor
authors: Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA.
authors: M
authors: M
authors: Asta