Molecular dynamics simulation of hydrogen and helium trapping in tungsten

Research output: Contribution to journalArticlepeer-review


  • PbPU - Peter the Great St.Petersburg Polytechnic University
  • UGent - Universiteit Gent

Documents & links


Tungsten has been chosen as the divertor armour material in ITER and is the main candidate material for plasma-facing components for future fusion reactors. Interaction of plasma components with the material leads to degradation of the performance and thus the lifetime of the in-vessel components. On top of that special attention is drawn to tritium retention in the reactors vessel from a safety point of view, since tritium is radioactive material. In order to gain better understanding of the mechanisms driving accumulation of plasma components in the material and subsequent degradation of the material, atomistic simulations are employed. The focus of this work is on so-called self trapping of H and He atoms or, in other words, Frenkel pair formation in bulk tungsten in the presence of H and He atoms. Two versions of a model embedded atom interatomic potential and a bond order potential were tested by comparing it with ab initio data regarding the binding properties of pure He and He-H-Vacancy clusters and energetics of Frenkel pair formation. As a result of Molecular Dynamics simulations at finite temperature, the values of critical H concentration needed for the generation of a Frenkel pair in the presence of He clusters were obtained. The results show that the critical H concentration decreases with the size of He cluster present in the simulation cell and thus, Frenkel pair formation by H is facilitated in the presence of He clusters in the material.


Original languageEnglish
Pages (from-to)451-458
Number of pages8
JournalJournal of Nuclear Materials
Early online date25 May 2018
Publication statusPublished - 25 May 2018


  • Tungsten, Plasma facing material, Hydrogen retention, Helium, Molecular dynamics

ID: 4183591