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首页> 外文会议>The 3rd International Symposium on Material Chemistry in Nuclear Environment (Material Chemistry '02 MC'02) Mar 13-15, 2002 Tsukuba >A MOLECULAR-DYNAMICS SIMULATION OF DISPLACEMENT CASCADES IN α-IRON
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A MOLECULAR-DYNAMICS SIMULATION OF DISPLACEMENT CASCADES IN α-IRON

机译：α-铁中位移级联的分子动力学模拟

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摘要

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-铁置换级联过程中辐射诱导的缺陷生成和聚集的早期过程。该代码在由一百万个原子组成的晶体中再现了各种类型缺陷的动态，例如空位，间隙和它们的簇。本仿真的主要过程和结果如下。原子之间的相互作用通过多体EAM势来描述。每个模拟都是在3D周期性边界条件下执行的。通过沿低折射率轴即<100>，<110>和<111>轴一次向晶体学方向赋予敲除原子一次动能，将级联引入晶体中。对于敲击方向沿<110>轴的情况，产生了最大数量的弗伦克尔型缺陷。在弗伦克尔型缺陷对pair灭后不久，观察到残留空位周围的间隙原子形成了几个簇。还观察到间隙簇的快速大量迁移。

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