Abstract

Alloying effects on the electronic structure of Cr metal were investigated in order to obtain useful information for alloy design. The electronic structures were calculated by the DV - molecular orbital method, and two alloying parameters were determined theoretically. One was the d-orbital energy level Md and the other was the bond order Bo for various alloying elements M in Cr. By using these parameters, alloying behaviour was elucidated successfully. For example, the solidus temperature of binary Cr - M alloys showed a positive correlation with the bond order Bo. Also, the solubility limits of alloying elements in the Cr solid solution at 873 K were associated with Md and Bo. Furthermore, the appearance of intermetallic compounds, e.g. the -phase and the Laves phase in the Cr binary system, was predictable with these alloying parameters. The present results were shown to be useful as a guide for designing high-performance chromium-based alloys.

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