A molecular dynamics study of atomic configurations of dislocations accompanying twins in crystal growth of Si from melt

作者：Chang, Zhangyong; Zhou, Naigen^*; Zhang, Chi; Gong, Hongyong; Lin, Maohua; Zhou, Lang

来源：Modelling and Simulation in Materials Science and Engineering, 2018, 26(8): 085003.

DOI：10.1088/1361-651X/aae330

• dislocation
• twin
• Si
• crystal growth
• molecular dynamics

Based on the Tersoff potential, molecular dynamics simulations for the growth of Si crystals along the < 112 > orientation were carried out to investigate the atomic configurations of dislocations and twins. Two typical configurations were observed. One is a sandwich structure which has two twin boundaries and several rows of atoms normally arranged and is ended by a Shockley dislocation with a Burgers vector of < 112 >/6. The other is composed of two intersecting stacking faults and a Lomer-Cottrell dislocation with a Burgers vector of < 110 >/6. The two configurations can combine together and form complex atomic configurations in Si crystal. And the two configurations have similar formation processes. Firstly, two twin boundaries or a stacking fault forms in a {111} facet of solid-liquid interface. Then, a dislocation nucleates after the following crystal atom planes dock with each other or the second stacking fault forms. The formation of Shockley dislocation takes a longer time than that of Lomer-Cottrell dislocation due to a larger lattice mismatch ((1) over bar(1) over bar1) of planes.

• 出版日期2018-12
• 单位南昌大学; 新余学院; 九江学院