MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Electronic States Calculation of Cobalt by Using the DV-Xα Cluster Method
Dong-Su BaeSeung-Ju JangHiroshi YukawaYoshinori MurataMasahiko Morinaga
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2001 Volume 42 Issue 6 Pages 1112-1118

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Abstract

Using the DV-Xα cluster method, two alloying parameters were calculated in fcc Co. One was the bond order (Bo) which is a measure of the covalent bond strength between atoms and the other was the d-orbital energy level (Md) of alloying transition elements. These two alloying parameters were found to change monotonically with the atomic number of alloying 3d transition metals, M . The changes in the Bo with alloying elements could be understood in terms of the difference electron density maps. Also, the Co–M binary phase diagrams could be classified well using Bo-Md map. In addition, local spin moments at the alloying 3d transition metals were obtained. These results will provide us some guide for the design of cobalt-based alloys.

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© 2001 The Japan Institute of Metals and Materials
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