Abstract
AbstractAtomic and electronic structures of liquid and amorphous Ni81B19 and Ni80P20 alloys were simulated by ab initio molecular dynamics. Pair correlation function, bond pair analysis, electronic population analysis, and density of states were calculated. It was found that amorphous Ni81B19 and Ni80P20 alloys can be prepared by rapid quenching, and their structures are similar to those of liquid alloys. Bond pair analysis indicated that the environment of each atom in Ni81B19 system is dominated by icosahedral and distorted icosahedral inherent structures; however, in Ni80P20 system, the tetrahedral order is preponderant. Strong interactions occur between the d‐electrons of Ni and the p‐electrons of B (or P), which leads to the covalent interactions between Ni and B (or P) atoms. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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