Marqués Luis A, Pelaz Lourdes, Aboy María, Enríquez Lourdes, Barbolla Juan
Departamento de Electrónica, Universidad de Valladolid, E.T.S.I. de Telecomunicación, 47011 Valladolid, Spain.
Phys Rev Lett. 2003 Sep 26;91(13):135504. doi: 10.1103/PhysRevLett.91.135504. Epub 2003 Sep 25.
We have investigated the atomistic mechanism behind the irradiation-induced amorphization in Si using molecular dynamics simulation techniques. The microscopic description of the process is based on the defect known as bond defect or IV pair. IV pairs recombine very fast when isolated, but if they interact to each other they survive longer times and thus accumulate giving rise to amorphization. This fact accounts for the superlinear behavior of the accumulated damage with dose and the different activation energies for recrystallization observed in the experiments. The molecular dynamics results have been used to define an atomistic model for amorphization and recrystallization which has been implemented in a kinetic Monte Carlo code. The model is able to reproduce quantitatively the dependence of the critical crystal-amorphous transition on the irradiation parameters.
我们使用分子动力学模拟技术研究了硅中辐照诱导非晶化背后的原子机制。该过程的微观描述基于一种被称为键缺陷或IV对的缺陷。IV对在孤立时会非常快速地复合，但如果它们相互作用，它们存活的时间会更长，从而积累起来导致非晶化。这一事实解释了累积损伤随剂量的超线性行为以及实验中观察到的不同的再结晶激活能。分子动力学结果已被用于定义一个非晶化和再结晶的原子模型，该模型已在一个动力学蒙特卡罗代码中实现。该模型能够定量地再现临界晶体-非晶转变对辐照参数的依赖性。
