TY - JOUR
T1 - Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be 22.5 bulk metallic glass alloy
AU - Hui, X.
AU - Fang, H. Z.
AU - Chen, G. L.
AU - Shang, S. L.
AU - Wang, Y.
AU - Qin, J. Y.
AU - Liu, Z. K.
N1 - Funding Information:
The authors are grateful for the financial support of the National Nature Science Foundation of China (50431030 and 50871013) and the National Basic Research Program of China (2007CB613901). This work is partially funded by the National Science Foundation (NSF) through Grant DMR-0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University, supported in part by NSF Grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.
PY - 2009/1
Y1 - 2009/1
N2 - Ab initio molecular dynamics (AIMD) calculations were performed on the atomic configuration of Zr41.2Ti13.8Cu12.5Ni10Be 22.5 bulk metallic glass. The local structures were characterized in terms of structure factors (SF), pair correlation functions (PCF), coordinate numbers, bond pairs and Voronoi polyhedra. The glass transition temperature, generalized PCF and SF predicated by AIMD are in good agreement with the experimental data. Icosahedral short-range orders (ISRO) are found to be the most dominant, in view of the presence of the majority of bond pairs with 1551, 1541 and 1431, and Voronoi polyhedra with <0,3,6,1>, <0,2,8,1>, <0,0,12,0> and <0,2,8,4>. Icosahedral medium range orders (IMROs) are formed from icosahedra via the linkage of vertex-, edge-, face- and intercross-shared atoms. The glass structure on the nanometer scale is accumulated by polyhedra through an efficient packing mode. It is suggested that the extraordinary glass-forming ability of this alloy is essentially attributable to the formation of ISRO and IMRO, and the dense packing of atoms.
AB - Ab initio molecular dynamics (AIMD) calculations were performed on the atomic configuration of Zr41.2Ti13.8Cu12.5Ni10Be 22.5 bulk metallic glass. The local structures were characterized in terms of structure factors (SF), pair correlation functions (PCF), coordinate numbers, bond pairs and Voronoi polyhedra. The glass transition temperature, generalized PCF and SF predicated by AIMD are in good agreement with the experimental data. Icosahedral short-range orders (ISRO) are found to be the most dominant, in view of the presence of the majority of bond pairs with 1551, 1541 and 1431, and Voronoi polyhedra with <0,3,6,1>, <0,2,8,1>, <0,0,12,0> and <0,2,8,4>. Icosahedral medium range orders (IMROs) are formed from icosahedra via the linkage of vertex-, edge-, face- and intercross-shared atoms. The glass structure on the nanometer scale is accumulated by polyhedra through an efficient packing mode. It is suggested that the extraordinary glass-forming ability of this alloy is essentially attributable to the formation of ISRO and IMRO, and the dense packing of atoms.
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U2 - 10.1016/j.actamat.2008.09.022
DO - 10.1016/j.actamat.2008.09.022
M3 - Article
AN - SCOPUS:58049196825
SN - 1359-6454
VL - 57
SP - 376
EP - 391
JO - Acta Materialia
JF - Acta Materialia
IS - 2
ER -