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首页> 外文期刊>Physical review >Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study
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Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study

机译：了解铁中的长期空位聚集：动力学活化松弛技术研究

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摘要

Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities. For monovacancies and divacancies, k-ART recovers previously published results while clustering in a 50-vacancy simulation box agrees with experimental estimates. Applying k-ART to the study of clustering pathways for systems containing from one to six vacancies, we find a rich set of diffusion mechanisms. In particular, we show that the path followed to reach a hexavacancy cluster influences greatly the associated mean-square displacement. Aggregation in a 50-vacancy box also shows a notable dispersion in relaxation time associated with effective barriers varying from 0.84 to 1.1 eV depending on the exact pathway selected. We isolate the effects of long-range elastic interactions between defects by comparing to simulations where those effects are deliberately suppressed. This allows us to demonstrate that in bcc Fe, suppressing long-range interactions mainly influences kinetics in the first 0.3 ms, slowing down quick energy release cascades seen more frequently in full simulations, whereas long-term behavior and final state are not significantly affected.
机译：使用动力学激活松弛技术（k-ART）研究了体心立方（bcc）铁中的空位扩散和聚集过程，该方法是具有动态目录构建功能的非晶格动力学蒙特卡洛方法。对于单空位和双空位，k-ART恢复先前发布的结果，同时在50个空位的模拟框中进行聚类与实验估计一致。将k-ART应用于包含1到6个空位的系统的聚集路径的研究，我们发现了丰富的扩散机制。特别是，我们表明达到六空位簇的路径极大地影响了相关的均方位移。在50个空位的盒子中的聚集也显示出弛豫时间的明显分散，与有效屏障相关的弛豫时间从0.84到1.1 eV不等，取决于选择的确切途径。通过与有意抑制那些影响的模拟进行比较，我们可以隔离缺陷之间的远程弹性相互作用的影响。这使我们能够证明，在密炼铁中，抑制远距离相互作用主要影响前0.3 ms的动力学，减慢了在完整模拟中更频繁出现的快速能量释放级联，而对长期行为和最终状态没有明显影响。

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  • 来源
    《Physical review》 |2014年第13期|134109.1-134109.9|共9页
  • 作者

    Peter Brommer; Laurent Karim Beland; Jean-Francois Joly; Normand Mousseau;

  • 作者单位

    Departement de Physique and Regroupement Quebecois sur les Materiaux de Pointe (RQMP), Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7,Department of Physics and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom,Centre for Predictive Modelling, School of Engineering, Library Road, Coventry CV4 7AL, United Kingdom;

    Departement de Physique and Regroupement Quebecois sur les Materiaux de Pointe (RQMP), Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7,Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6138, USA;

    Departement de Physique and Regroupement Quebecois sur les Materiaux de Pointe (RQMP), Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7,Department of Mechanical and Aerospace Engineering, Carleton University, 1125 Colonel By Drive, Ottawa,Ontario, Canada K1S 5B6;

    Departement de Physique and Regroupement Quebecois sur les Materiaux de Pointe (RQMP), Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7;

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  • 正文语种 eng
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  • 关键词

    theory and models of radiation effects; metals and alloys; computational techniques;

    机译：辐射效应的理论和模型;金属和合金;计算技术;

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