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用Monte-Carlo方法计算L12结构的有序度

赵向荣 朱静

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用Monte-Carlo方法计算L12结构的有序度

赵向荣, 朱静

CALCULATION OF ORDERED PARAMETERES IN LI2 STRUCTURE BY MONTE-CARLO METHOD

ZHAO XIANG-RONG, ZHU JING
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  • 本文应用Monte-Carlo统计物理计算方法,计算了L12结构有序度随温度的变化。计算中考虑了最近邻有序相互作用J1和次近邻有序相互作用J2=0,-0.3J1,0.3J1三种情况。计算结果显示存在有序无序一级相变,临界温度Tc与准化学方法等理论结果相符,同时发现次近邻有序相互作用J2敏感地影响到有序无序转变温度Tc,为间隙原子对L12结构金属间化合物塑性的作用提供了一种可能的解释。
    The calculation of order parameteres with variant temperature in Ll2 structure has been carried out in this work by means of Monte Carlo method statistical physics. The order interaction of the nearest neighbour J1 and three kinds of order interaction of next neares' neighbour J2= 0, - 0.3J1 as well as 0.3J1 were considered in this calculation. The results show that the calculation value of the critical temperature Tc (order-disorder transition temperature) of the first order phase transformation is in good agreement with that obtained by some other theories, such as quasi-chemical method; and Tc is sensitively affected by J2, that may be regarded as an interpretation about the action of interstitial atoms in Ll2 structure.
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出版历程
  • 收稿日期:  1990-01-21
  • 刊出日期:  2005-06-28

用Monte-Carlo方法计算L12结构的有序度

  • 1. 钢铁研究总院,北京,100081

摘要: 本文应用Monte-Carlo统计物理计算方法,计算了L12结构有序度随温度的变化。计算中考虑了最近邻有序相互作用J1和次近邻有序相互作用J2=0,-0.3J1,0.3J1三种情况。计算结果显示存在有序无序一级相变,临界温度Tc与准化学方法等理论结果相符,同时发现次近邻有序相互作用J2敏感地影响到有序无序转变温度Tc,为间隙原子对L12结构金属间化合物塑性的作用提供了一种可能的解释。

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