Welding

Details

Welding module for FlowerMD.

class flowermd.modules.welding.Interface

For creating an interface between two slabs.

Parameters:

  • gsd_file (str) – Path to gsd file of the slab.

  • interface_axis (tuple) – Axis along which the interface is to be created. The slab file is duplicated and translated along this axis.

  • gap (float, required) – Distance (in simulation units) between the two slabs at the interface.

  • wall_sigma (float) – Sigma parameter used for the wall potential when creating the slabs.

class flowermd.modules.welding.SlabSimulation

Bases: Simulation

Simulation which creates a slab for interface systems.

Parameters:

  • interface_axis (tuple, default=(1, 0, 0)) – Axis along which the interface is to be created. The box edges along this axis will have a flat surface

  • wall_sigma (float, default 1.0) – Sigma parameter for the wall potential.

  • wall_epsilon (float, default 1.0) – Epsilon parameter for the wall potential.

  • wall_r_cut (float, default 2.5) – Cutoff radius for the wall potential.

  • wall_r_extrap (float, default 0) – Extrapolation distance for the wall potential.

class flowermd.modules.welding.WeldSimulation

Bases: Simulation

For simulating welding of an interface joint.