Abstract Displacement damage (DD) caused by neutron irradiation is one of the major causes of the degradation and failure of semiconductor devices in hazardous environments. Classical molecular dynamics (MD) has been the method of choice in computer simulation of DD. In this paper, it is found, contrary to common belief, that not including electronic effects is a serious flaw of classical MD even in the study of low-energy DD. The DD of bulk silicon in keV regime is investigated with the electron force field (eFF), which incorporates explicit electron movement in MD. The eFF results agree with those of the experiments, but differ significantly from those of classical MD.

中文翻译：

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在 keV 范围内通过电子力场方法研究硅中的位移损伤

摘要 中子辐照引起的位移损伤（DD）是危险环境中半导体器件退化和失效的主要原因之一。经典分子动力学 (MD) 一直是 DD 计算机模拟的首选方法。在本文中，发现与普遍看法相反，即使在研究低能 DD 时，不包括电子效应也是经典 MD 的严重缺陷。使用电子力场 (eFF) 研究了 keV 状态下体硅的 DD，其结合了 MD 中的显式电子运动。eFF 结果与实验结果一致，但与经典 MD 的结果有显着差异。