纳米级氮化钒最佳纳米化尺度的计算研究

Study on the optimum scale of nano vanadium nitride

为了研究纳米氮化钒添加到钢中的性能优势,通过有关纳米级氮化钒颗粒所含的晶胞数、原子数以及表面原子数的计算,得到相关纳米氮化钒结构参数的表征,并结合纳米微粒的特性对纳米氮化钒的最佳纳米化尺度进行模拟计算。结果表明,纳米级氮化钒的最佳纳米化尺度为200 nm,此时颗粒内的总原子数和平行于(001)面原子数达到平衡。

In order to study the advantages of nano vanadium nitride adding to steel,the characterization of the structure parameters of vanadium nitride was obtained through calculation of the crystal cell number,atom number and surface atom number. The optimum scale of nano vanadium nitride was calculated combined with the characteristics of nano particles. The results show that the optimum scale of nano vanadium nitride is 200 nm. The total atom numbers and the atom particles within the surface parallel to（001）get to a balance.