TY - JOUR
T1 - Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes
AU - Fang, H. Z.
AU - Hui, X.
AU - Chen, G. L.
AU - Öttking, R.
AU - Liu, Y. H.
AU - Schaefer, J. A.
AU - Liu, Z. K.
N1 - Funding Information:
The work was financially supported by National Natural Science Foundation of China (Grant No.: 50431030), National Basic Research Program of China (Grant No.: 2007CB613901) and the Project Based Personnel Exchange Programme with China Scholarship Council and German Academic Exchange Service ([2006] 3139). Z.K. Liu would like to acknowledge the financial support by the National Science Foundation (NSF) through Grant No. DMR-0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF (Grant Nos. 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 - 2008/10
Y1 - 2008/10
N2 - We report the results of ab initio molecular dynamics simulation for the structural transition of Zr during two distinct quenching processes (Q1: 4.3 × 1013 K/s, Q2: 2.0 × 1014 K/s). In both the quenching processes, structural transition details have been analyzed by pair correlation functions g(r) and bond pair analysis technique. It is shown that the liquid Zr transforms to a metastable bcc phase (β-Zr) at the temperature about 1000 K as quenched at the rate of 4.3 × 1013 K/s. When quenched at 2.0 × 1014 K/s, however, the crystallization is suppressed and the liquid Zr is frozen into a glass state. The bond pair analysis reveals that the dominant bond pairs in the liquid and glass states are the 1551, 1541, 1431, 1661 and 1441, indicating that the short range order in both states mostly consists of icosahedral, tetrahedral and bcc clusters.
AB - We report the results of ab initio molecular dynamics simulation for the structural transition of Zr during two distinct quenching processes (Q1: 4.3 × 1013 K/s, Q2: 2.0 × 1014 K/s). In both the quenching processes, structural transition details have been analyzed by pair correlation functions g(r) and bond pair analysis technique. It is shown that the liquid Zr transforms to a metastable bcc phase (β-Zr) at the temperature about 1000 K as quenched at the rate of 4.3 × 1013 K/s. When quenched at 2.0 × 1014 K/s, however, the crystallization is suppressed and the liquid Zr is frozen into a glass state. The bond pair analysis reveals that the dominant bond pairs in the liquid and glass states are the 1551, 1541, 1431, 1661 and 1441, indicating that the short range order in both states mostly consists of icosahedral, tetrahedral and bcc clusters.
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U2 - 10.1016/j.commatsci.2008.03.011
DO - 10.1016/j.commatsci.2008.03.011
M3 - Article
AN - SCOPUS:52949150794
SN - 0927-0256
VL - 43
SP - 1123
EP - 1129
JO - Computational Materials Science
JF - Computational Materials Science
IS - 4
ER -