Abstract
The structure of several liquid Al-N and Al-P alloys including the compounds were studied by first principles molecular dynamics, focusing on the different evolution behaviors of NAl4 and PAl4 clusters. It is found that in liquid Al-N alloys NAl4 type cluster is dominant, accompanied by minor population of NAl3 and NAl5 type clusters. In contrast, the distribution of m in PAlm type clusters exhibits broad diffused peak whose position shifts from 4 for liquid AlP compound to 7 for Al-5%P liquid alloy. This implies high stability of NAl4 clusters and instability of PAl4 clusters in related aluminum alloys, and permits a deeper understanding of some phenomena, such as the passive reaction between N2 gas and liquid aluminum, and the necessary incubation time to reach significant Si refinement, than ever.
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