Yan WanJun, Gao TingHong, Guo XiaoTian, Qin YunXiang, Xie Quan
Institute of New Type Optoelectronic Materials and Technology, School of Electronic Information, Guizhou University, Guiyang 550025, China ; College of Electronic and Information Engineering, Anshun University, Anshun 561000, China.
ScientificWorldJournal. 2013 Oct 29;2013:273023. doi: 10.1155/2013/273023. eCollection 2013.
The rapid solidification of liquid silicon carbide (SiC) is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys.
采用Tersoff势通过分子动力学模拟研究了液态碳化硅（SiC）的快速凝固过程。利用径向分布函数、角分布函数、配位数和可视化技术分析了液态和非晶态SiC的结构特性。结果表明，凝固过程中同时存在异核键和同核键，且未发生原子偏析。硅原子和碳原子的键角分别分布在109°和120°左右，平均配位数小于4。三倍配位的碳原子和四倍配位的硅原子通过六种典型结构连接在一起，最终形成无定形结构的随机网络。模拟结果有助于理解液态和非晶态SiC以及其他类似半导体合金的结构特性。
