首页 | 本学科首页   官方微博 | 高级检索  
     


Atomic scale structure and dynamics characteristics simulation of amorphous SrTiO3 by molecular dynamics
Authors:Q. Y. Zhang  S. W. Jiang  Y. R. Li
Affiliation:1. School of Microelectronics and Solid-State Electronics, University of Electronics Science and Technology of China, No. 4, Section 2, North Jianshe Road, Chengdu, 610054, China
2. School of Materials Science and Engineering, Xihua University, No. 999, Jinzhou Road, Chengdu, 610039, China
Abstract:
The atomic scale structure and dynamics characteristics of amorphous SrTiO3 was simulated by molecular dynamics with potential function including Coulomb interaction, short range repulsion potential, Van der Waals interaction and Morse potential. From the energy and volume’s dramatic increase during heating, the melting point was estimated to be about 2440 K, in good agreement with the experimental value. The amorphous SrTiO3 was obtained by quenching the liquid to room temperature. The correlation function and coordination numbers of the crystalline, liquid, and amorphous states were analyzed. The diffusion coefficients at various temperatures calculated from the auto correlation function of velocity verified that the melting occurred at 2440 K.
Keywords:
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号