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首页> 外文期刊>Materials Chemistry and Physics. >Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential
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Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential

机译：基于MEAM原子间势的稳定过冷液态锆分子动力学研究

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摘要

Large scale molecular dynamics simulations with two different embedded atom method (MEAM) potentials are applied to investigate the structural and dynamic properties of stable and undercooled liquid zirconium. Simulation shows that MEAM model of zirconium constructed on the basis of a bcc structure is more successful than the MEAM model in the framework of an hep structure in predicting the structural properties of liquid zirconium. We report calculated values of the melting point, self-diffusion coefficient, mean square displacement, pair correlation function and bond angle distribution function. The short range order (SRO) in the stable and undercooled liquid is also examined. We analyze the three-dimensional SRO by the means of a Common Neighbours Analysis. The simulated properties of liquid zirconium are compared with experimental data available and first principle molecular dynamics results. Comparisons show reasonable agreement between the simulated results from MEAM model based on the basis of a bcc structure and experimental data.
机译：利用两种不同的嵌入原子方法（MEAM）势进行大规模分子动力学模拟，以研究稳定和过冷液态锆的结构和动力学性质。仿真表明，基于bcc结构的锆的MEAM模型在庚结构的框架中比MEAM模型在预测液态锆的结构性能方面更为成功。我们报告了熔点，自扩散系数，均方位移，配对相关函数和键角分布函数的计算值。还检查了稳定和过冷液体中的短程有序（SRO）。我们通过公共邻居分析的方法来分析三维SRO。将液态锆的模拟特性与现有的实验数据和第一原理分子动力学结果进行了比较。比较表明，基于密件抄送结构的MEAM模型的仿真结果与实验数据具有合理的一致性。

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  • 来源
    《Materials Chemistry and Physics.》 |2009年第3期|489-496|共8页
  • 作者

    A.E. Gheribi;

  • 作者单位

    Laboratoire Sciences et Ingenierie, Materiaux et Procedes, ENSEEG-INPG, Boite Postale 75, 38402 Saint Martin d'Heres Cedex, France;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    metal liquids; molecular dynamics; mEAM model; short range order;

    机译：金属液体;分子动力学mEAM模型;短程订单;

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