Abstract
The present investigation showed that the additions of Ca to the alloy AZ91 were mainly dissolved into the Mg17Al12 phase and increased its melting point and thermal stability, which would have great effects on the high-temperature properties of AZ91 alloy. The empirical electron theory (EET) of solid and molecules was used to calculate the valence electron structures (VES) of Mg17Al12 intermetallic compound with and without Ca addition. The results showed that Ca dissolving in Mg17Al12 phase increased the strength of bonds that control the thermal stability of Mg17Al12 phase. Additions of Ca also made the distribution of the valence electrons on the dominant bond network more uniform in the whole unit cell of Mg17Al12. The theoretical conclusions well account for the experimental results.
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