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A molecular-dynamics simulation of displacement cascades in α-iron

机译：α-铁位移级联的分子动力学模拟

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A molecular-dynamics code has been developed for simulating the early process of radiation-induced defects generation and aggregation during displacement cascades in α-iron. This code reproduces the dynamics of various types of defects such as vacancies, interstitials, and their clusters in a crystal composed of a million atoms. Main procedures and results of the present simulation are as follows. Interactions among atoms were described by a many-body EAM potential. Every simulation was performed under 3D periodical boundary conditions. Cascades were introduced into crystals by giving a kinetic energy to a knock-on atom once at a time toward a crystallographic direction along low index axes i.e. <100>, <110> and <111> axes. The maximum number of Frenkel-type defects was generated for a case when the knock-on direction was along <110> axis. Interstitial atoms surrounding residual vacancies were observed to form several clusters shortly after pair annihilation of the Frenkel-type defects. Fast massive migration of the interstitial clusters was also observed.
机译：已经开发了分子动力学代码，用于模拟α-铁的位移级联期间辐射诱导的缺陷产生和聚集的早期过程。该代码再现各种类型的缺陷的动态，例如空缺，间隙，以及百万原子组成的晶体中的群体。本模拟的主要程序和结果如下。通过许多身体射孔潜力描述了原子之间的相互作用。在3D周期边界条件下进行每个模拟。通过沿着低折射率轴的结晶方向将动能给敲击原子，将级联引入晶体中。<100>，<110>和<1111个轴。当敲击式方向沿<110>轴线时，产生弗雷克尔型缺陷的最大数量。观察到剩余空缺的间质原子，以便在Frenkel型缺陷的剥离后不久形成几个簇。还观察到间质簇的快速迁移。

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