相关文献:
1. Ideal Shear Strengths of fcc Aluminum and Copper. Physical Review Letters, 82 (1992): 2713
2. Ideal strength and deformation-induced phase transformation of hcp metals Re, Ru, and Os: A first-principles study, Materials Science and Engineering A 534 (2012) 353–364
3. Ideal strength of bcc molybdenum and niobium, PHYSICAL REVIEW B 66, 094110 ~2002,
实现不了… MS可以
vasp肯定可以,有文献这么做了。就是不知道他们咋做的?
能分享一下这个文献吗
相关文献:
1. Ideal Shear Strengths of fcc Aluminum and Copper. Physical Review Letters, 82 (1992): 2713
2. Ideal strength and deformation-induced phase transformation of hcp metals Re, Ru, and Os: A first-principles study, Materials Science and Engineering A 534 (2012) 353–364
3. Ideal strength of bcc molybdenum and niobium, PHYSICAL REVIEW B 66, 094110 ~2002,
就是做理想剪切啊,做剪切你是咋做的啊?怎么修改constr-cell-relax.F?文献在6楼
有个思路不知道对错……可能是手动设置原子坐标,然后固定所有参数计算,结果再分析,各位大虾拍砖……