Title: Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC Show Chinese title

Title: 立方SiC中碳三间隙团簇的稳定性与迁移率的加速原子模拟研究

Abstract: 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. Show Chinese abstract

Abstract: 使用动能激活放松技术与经验势以及基于第一性原理的攀登图像非弹性带方法，我们对立方SiC中最稳定的碳三间隙团簇的迁移和旋转路径进行了广泛搜索。 我们的研究揭示了迁移、旋转和解离最稳定团簇的最低能量势垒路径。 基于计算的过渡势垒，讨论了最稳定团簇的动力学特性，包括其迁移性、不同温度下的旋转行为以及高温退火下的稳定性。 除了基本见解外，我们的研究还提供了一种用于研究一种技术重要材料中其他扩展缺陷的方法。