Melting of Single-Walled Silicon Carbide Nanotubes： Density Functional Molecular Dynamics Simulation

• Published in: Chinese physics letters Vol. 27; no. 10; pp. 161 - 163
• Main Author: 王圣洁 章春来 王治国
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.10.2010
• Subjects: 分子动力学方法; 分子动力学模拟; 单壁碳纳米管; 密度泛函; 熔化行为; 熔融温度; 硅纳米管; 碳化硅
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/27/10/106101

Density functional molecular dynamics are used to study the melting behavior of single-walled SiC nanotubes. The melting of SiC nanotubes starts from the thermally activated Stone—Wales defects. The melting temperature is found to increase with the increasing diameter of nanotubes. The SiC nanotubes have a high melting temperature larger than 4000 K as the diameter larger than 1.0 nm, which indicates that the SiC nanotubes may be the best candidate of nanoscale electronic and optoelectronic devices under high temperatures.