The di-interstitial in graphite
The di-interstitial in graphite
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石墨中的双间隙原子
DOI：
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发表时间：
2008
期刊：
影响因子：
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通讯作者：
P. Briddon
中科院分区：
文献类型：
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作者：
C. D. Latham;M. Heggie;J. A. Gámez;I. Suarez;C. Ewels;P. Briddon
双间隙缺陷似乎在石墨辐射损伤的微观理解中起着关键作用。它们的形成被认为是尺寸变化的主要原因之一，也是退火低温辐射损伤的能量释放步骤。在目前的工作中，第一性原理计算，以检查这些缺陷的几个模型。其中两种结构具有几乎相等的能量，但具有非常不同的形式。结果表明，双间隙缺陷不能发挥主要作用的辐射损伤，已分配给他们。其中一种结构可能表现出铁磁性的可能性也进行了研究。
Di-interstitial defects appear to play a key role in the microscopic understanding of radiation-induced damage in graphite. Their formation has been invoked as both one of the main causes of dimensional change and as an energy releasing step in annealing cryogenic radiation-induced damage. In the present work, first principles calculations are employed to examine several models for these defects. Two of the structures possess nearly equal energy, yet take very different forms. The results suggest that di-interstitial defects cannot play the principal role in radiation damage that has been assigned to them. The possibility that one of the structures may exhibit ferromagnetism is also investigated.