Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC

作者：Jiang H; Jiang C; Morgan D; Szlufarska I^*

来源：Computational Materials Science, 2014, 89: 182-188.

DOI：10.1016/j.commatsci.2014.03.051

• SiC
• Irradiation damage
• Defect cluster
• Kinetics
• k-ART

Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable carbon tri-interstitial cluster in cubic SiC. Our research reveals paths with the lowest energy barriers to migration, rotation, and dissociation of the most stable cluster. The kinetic properties of the most stable cluster, including its mobility, rotation behavior at different temperatures and stability against high temperature annealing, are discussed based on the calculated transition barriers. In addition to fundamental insights, our study provides a methodology for investigation of other extended defects in a technologically important material.

• 出版日期2014-6-15