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First principle MD study on the structural and electronic properties of liquid and amorphous NI 81 B 19 and NI 80 P 20 alloy
Author(s) -
Zhu JiangBo,
Dai GuoLiang,
Qiao MingHua,
Fan KangNian
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21488
Subject(s) - icosahedral symmetry , atom (system on chip) , amorphous metal , quenching (fluorescence) , covalent bond , amorphous solid , crystallography , materials science , radial distribution function , electron , electronic structure , ab initio , alloy , molecular dynamics , atomic physics , chemistry , computational chemistry , physics , metallurgy , fluorescence , quantum mechanics , organic chemistry , computer science , embedded system
Atomic and electronic structures of liquid and amorphous Ni 81 B 19 and Ni 80 P 20 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 Ni 81 B 19 and Ni 80 P 20 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 Ni 81 B 19 system is dominated by icosahedral and distorted icosahedral inherent structures; however, in Ni 80 P 20 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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