利用基于第二代Brenner作用势的分子动力学方法,模拟单晶纳米金刚石在边界层圆盘模型近似(Ⅰ/Ⅱ)复合载荷作用下裂纹尖端微观结构演化,计算等效应力强度因子Keff。发现含(010)[100]裂纹和含(110)[110]裂纹的金刚石起裂时,裂纹端部具有不同的断裂模式,临界等效应力强度因子Keff变化也不同;(010)[100]裂纹在加载复合角θ变化过程中Keff很接近;而(110)[110]裂纹在θ〉60°后,彬eff大幅增加,表明金刚石起裂的异向性质。
The evolution of atomic structures and equivalent stress-intensity-factors Keff of cracks in single-crystal nano- diamond, in whieh mixed-mode ( Ⅰ/Ⅱ) displacement loads were applied approximately by boundary-layer-disk model, were investigated by use of molecular dynamics simulation based on the second-generation Brenner potential. It was found that, fracture configurations and critical equivalent stress-intensity-factors Keff were anisotropic for (001) [ 100 ] and (110) [ 110 ] cracks. Keff of (010) [ 100 ] cracks that embedded in diamond did not change significantly during the increase of loading angle θ. Moreover, Keff. of (110) [ 110] cracks increased substantially during further increasing θ when 0 〉 60° ,which shows the different nature of the two cracks propagating in diamond.