Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

F. Zirkelbach; J.K.N. Lindner; K. Nordlund; B. Stritzker

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Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

机译：重碳掺杂硅中缺陷形成和析出的分子动力学模拟

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The precipitation process of silicon carbide in heavily carbon doped silicon is not yet fully understood. High resolution transmission electron microscopy observations suggest that in a first step carbon atoms form C-Si dumbbells on regular Si lattice sites which agglomerate into large clusters. In a second step, when the cluster size reaches a radius of a few nm, the high interfacial energy due to the SiC/Si lattice misfit of almost 20% is overcome and the precipitation occurs. By simulation, details of the precipitation process can be obtained on the atomic level. A recently proposed parametrization of a Tersoff-like bond order potential is used to model the system appropriately. Preliminary results gained by molecular dynamics simulations using this potential are presented.

机译：碳化硅在重碳掺杂的硅中的沉淀过程尚未完全了解。高分辨率透射电子显微镜观察表明，第一步，碳原子在规则的Si晶格位点上形成C-Si哑铃，并聚集成大簇。在第二步中，当团簇大小达到几纳米的半径时，由于SiC / Si晶格失配几乎导致20％的高界面能被克服，并发生了沉淀。通过模拟，可以在原子水平上获得沉淀过程的详细信息。最近提出的类似Tersoff的键序势的参数化用于对系统进行适当建模。提出了利用这种潜力通过分子动力学模拟获得的初步结果。

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《Materials Science and Engineering》 |2009年第2009期|149-152|共4页
作者
F. Zirkelbach; J.K.N. Lindner; K. Nordlund; B. Stritzker;
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作者单位

Experimentalphysik IV. Institut fuer Physik. Universitat Augsburg, Universitatsstr. 1, D-86135 Augsburg, Germany;

Experimentalphysik IV. Institut fuer Physik. Universitat Augsburg, Universitatsstr. 1, D-86135 Augsburg, Germany;

Accelerator Laboratory, Department of Physical Sciences, University of Helsinki, Pietari Kalmink. 2, 00014 Helsinki. Finland;

Experimentalphysik IV. Institut fuer Physik. Universitat Augsburg, Universitatsstr. 1, D-86135 Augsburg, Germany;

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原文格式 PDF
正文语种 eng
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关键词
silicon; carbon; silicon carbide; nucleation; defect formation; molecular dynamics simulations;

机译：硅;碳;碳化硅成核缺陷形成;分子动力学模拟;

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Molecular dynamics simulation of defect formation and precipitation in heavily carbon doped silicon

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