Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method
Figure 7
Relaxation behavior of the same dehydrated mica predicted by the static method. Full allowance of cell size and shape changes is given. (a) Evolution of the average unbalanced forces per atom. (b) Evolution of the maximum unbalanced atomic forces in the system. (c) Evolution of the atomic level internal stress tensor. (d) Evolution of the simulation cell tensor indicating cell size and shape changes.
