A molecular dynamics study on the characteristics of molecules released from tungsten plasma facing components - Input data for MD simulations

This repository contains input files and data used for molecular dynamics (MD) simulations performed with LAMMPS to study irradiation-induced sputtering processes on W–D surfaces.

The files support:

1. Preparation of the tungsten target surface
2. Execution of irradiation simulations under defined projectile conditions

---

File overview:

1. LAMMPS input scripts (.lmp)

* surface_gen.lmp: Script used to equilibrate the target surface. This includes initialization of the simulation box, thermal equilibration, and inserting D atoms in the surface.

* irrad.lmp: Script used to perform irradiation simulations. It generates incident particles with prescribed initial conditions and simulates their interaction with the surface.

2. Data file

* W.data: Atomic structure file defining the initial configuration of the tungsten target.

3. Potential file

* WD.tersoff.zbl: Interatomic potential describing W–W, W–D, and D–D interactions. The potential includes short-range ZBL corrections for high-energy collisions.

4. Irradiation parameter files

* Input_*eV_0deg.tsv: Tab-separated files containing parameters for individual irradiation events. Each row corresponds to one projectile and includes:
• Initial velocity components (vx, vy, vz)
• Random values used for shifting of the simulation cell

5. Electronic stopping file

* elstop-DW.txt: Tabulated electronic stopping data (taken from SRIM) used to account for energy loss due to electronic interactions during irradiation.