Print Email Facebook Twitter Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals Title Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals Author De Jong, M. Kacher, J. Sluiter, M.H.F. Qi, L. Olmsted, D.L. Van de Walle, A. Morris, J.W. Minor, A.M. Asta, M. Faculty Mechanical, Maritime and Materials Engineering Department Materials Science and Engineering Date 2015-08-03 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. To reference this document use: http://resolver.tudelft.nl/uuid:fbe5c44f-aa29-44ce-adbb-828381733c0d Publisher American Physical Society ISSN 0031-9007 Source https://doi.org/10.1103/PhysRevLett.115.065501 Source Physical Review Letters, 115 (6), 2015 Part of collection Institutional Repository Document type journal article Rights © 2015 American Physical Society Files PDF 319303.pdf 706.59 KB Close viewer /islandora/object/uuid:fbe5c44f-aa29-44ce-adbb-828381733c0d/datastream/OBJ/view