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    李 泌

    THE INTERATOMIC INTERACTION AND PHONON DISPERSIONS IN IRON

    LI MI
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    • 根据近年发展起来的Mbius变换方法,从铁的结合能出发,反演计算出铁中原子间的相互 作用势.利用得到的相互作用势直接计算了原子力常数,并进而计算了铁的声子谱.计算中发 现,在研究铁中原子间相互作用时,仅考虑二体相互作用是不够的,还必须考虑三体相互作 用,采用Slater-Kirkwood型三体势,计算结果表明,在考虑三体势后,在三个主要对称方 向[100],[110],[111]上,计算结果与实验值得到了满意的符合.
      In the present paper the interatomic interaction in iron is calculated from the cohesive energy by means of the Mbius transform formula.The atomic force const ants are calculated using the calculated potential and then the phonon dispersions.In the calculation it is found that only the two-body potential in the intera ction is insufficient,and the three-body potential also needs to be taken into a ccount.In the later calculation the Slater-Kirkwood type three-body potential is used and the calculated results of the phonon dispersions along three major dir ections [100],[110] and [111] are in good agreement with experiment.
        • 基金项目:国家自然科学基金(批准号:59771044)资助的课题.
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      出版历程
      • 收稿日期:1999-05-27
      • 修回日期:2000-02-26
      • 刊出日期:2000-09-20

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