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

Le résumé fourni par la source

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.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.