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首页> 外文期刊>Physical review >Correlation factors for interstitial-mediated self-diffusion in the diamond lattice: Kinetic lattice Monte Carlo approach
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Correlation factors for interstitial-mediated self-diffusion in the diamond lattice: Kinetic lattice Monte Carlo approach

机译：间隙中介导的自扩散在金刚石晶格中的相关因子：动力学晶格蒙特卡洛方法

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摘要

We have performed extensive analysis of the correlation factors for interstitial-mediated self-diffusion via various possible mechanisms and hopping networks in the diamond lattice using the kinetic lattice Monte Carlo approach. The correlation factor for the kick-out mechanism in the tetrahedral hopping network is calculated to be 0.73, in agreement with previous results; and the value for the hexagonal hopping network is 0.47 for the dominant mechanism. For the mechanism where a split interstitial is stable ("stable-split" mechanism), the correlation factor for the tetrahedral network stays the same while that for the hexagonal network increases to 0.62. We then performed simulations for the diffusion process of silicon involving multiple mechanisms. The choice of mechanisms is justified by ab initio calculations. We conclude that unlike vacancy diffusion, interstitial self-diffusion has a temperature-dependent correlation factor. This conclusion holds in general for diffusion processes involving multiple mechanisms with different activation energies. The correlation factor obtained from ab initio results for interstitial-mediated self-diffusion in silicon at 1000-1100 °C is 0.64-0.80, compared to the value of 0.6 extracted from the experiment.
机译：我们使用动力学晶格蒙特卡洛方法，通过各种可能的机制和钻石晶格中的跳跃网络，对间隙介导的自我扩散的相关因子进行了广泛的分析。四面体跳跃网络中的踢出机制的相关因子经计算为0.73，与先前的结果一致；对于主要机制，六边形跳跃网络的值为0.47。对于分裂间隙稳定的机制（“稳定分裂”机制），四面体网络的相关因子保持不变，而六边形网络的相关因子增加到0.62。然后，我们对涉及多种机理的硅扩散过程进行了仿真。通过从头算就可以证明对机制的选择。我们得出的结论是，与空位扩散不同，间隙自扩散具有温度依赖性的相关因子。该结论通常适用于涉及具有不同活化能的多种机理的扩散过程。从填隙介导的硅在1000-1100°C的从头开始的结果获得的相关因子为0.64-0.80，而从实验中提取的值为0.6。

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  • 来源
    《Physical review》 |2011年第13期|p.134201.1-134201.8|共8页
  • 作者

    Renyu Chen; Scott T. Dunham;

  • 作者单位

    Department of Electrical Engineering, University of Washington, Seattle, Washington 98195, USA;

    Department of Electrical Engineering, University of Washington, Seattle, Washington 98195, USA,Department of Physics, University of Washington, Seattle, Washington 98195, USA;

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  • 正文语种 eng
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  • 关键词

    diffusion in solids;

    机译：固体中的扩散;

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