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您的足迹: • 如何模拟撞击
adf:collapse

目录

如何模拟撞击

注意，本教程是针对版本低于2019的软件。对2019版以上，可以参考：ReaxFF-Molecule Gun：模拟分子的入射、冲击、化学沉积

模型

本例以两个铁片层的撞击。事实上，模拟团簇对表面的撞击，设置方式也是一摸一样的。

我们以两层铁原子为例，点击View > Axes显示坐标系（选中原子edit - set origin设置原点，选中两个原子edit - align - With X-axes设置x轴方向），并设置一般的分子动力学参数：

2，设置撞击参数

修改*.run文件：

在任意一个eor字段后面，增加如下内容： 

cat > vels <<eor
Lattice parameters:
   14.25000000    14.25000000    54.25000000
   90.00000000    90.00000000    90.00000000
       50 Atom coordinates (Angstrom):
  1.4250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
 -4.2750000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
  1.4250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
 -1.4250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
  4.2750000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
  7.1250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
  7.1250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
 -1.4250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
 -1.4250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
  4.2750000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
  1.4250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
  7.1250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
  1.4250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
  4.2750000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
  7.1250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
  4.2750000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
  4.2750000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
 -1.4250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
 -4.2750000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
 -1.4250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
 -4.2750000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
 -4.2750000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
  1.4250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe 
 -4.2750000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
  7.1250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
 -5.7000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
  0.0000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
  2.8500000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
 -2.8500000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe 
 -2.8500000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
  0.0000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe 
  2.8500000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
 -5.7000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
 -5.7000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe 
  5.7000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
 -2.8500000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
  0.0000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe 
  2.8500000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe
 -2.8500000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe
  5.7000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
  2.8500000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
 -2.8500000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
  0.0000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
  5.7000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
  5.7000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
 -5.7000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
  0.0000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
  2.8500000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe 
 -5.7000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe 
  5.7000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
Atom velocities (Angstrom/s):
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
  0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
Atom accelerations (Angstrom/s**2):
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
  0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
MD-temperature (K):
  0.147071142605903D+02
 
eor

这段内容，对数字的格式要求非常严格，也就是数字的位数，必须和上述一致。上述四组数字，分别描述ADFinput中50个原子的初始坐标、速度、加速度、温度。

如果运行出现问题，最好参考本例*.run文件，在上面进行修改。

3，运行任务

在ADFjobs窗口，选中该任务，之后点击Job > Run提交任务。

在SCM Logo > Movie，查看动画过程。上述设置的速度相反、加速度也相反，因此必然会撞击在一起：

第1帧：

逐渐接近

初步接触：

撞在一起后，互相速度抵消，在该位置进行平衡的热振动，并发生不规则的形变。

adf/collapse.txt · 最后更改: 2021/05/25 14:26 由 liu.jun

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