CLUSTER ANALYSIS FOR ANOMALOUS STRUCTURE OF LIQUID GALLIUM
Lin-Yuan Chen1*, Ping-Han Tang1, Ten-Ming Wu1
1Institute of physics, National Chiao Tung University, Hsinchu, Taiwan
* presenting author:lin-yuan Chen, email:cly0507.py99g@nctu.edu.tw
We investigated the anomalous structure of liquid Ga by both classical and ab initio MD simulations at ambient pressure and temperature just above melting point (Tm=302K). Both simulations well reproduced the high-q shoulder in the static structure factor of liquid gallium. By using the local bond-orientational order parameter for a particle to its neighbors, a cluster in a liquid structure was specified with two parameters: the local bond order nb and the seed number ns. The structures of simulated liquids were classified into two different kinds of clusters characterized with the 6-fold and 4-fold orientational symmetries. Our results indicate that the high-q shoulder in the static structure factor of liquid Ga is related to the 4-fold orientational symmetry clusters.


Keywords: high-q shoulder