用Monte-Carlo方法计算L12结构的有序度

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T_c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T_c,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。 关键词：

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

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 T_c (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 T_c is sensitively affected by J₂, that may be regarded as an interpretation about the action of interstitial atoms in Ll₂ structure.