Dependency of Tritium Retention in Graphite on Temperature Control of Molecular Dynamics

Abstract

AbstractWe have investigated the carbon plasma facing material and hydrogen atom interaction by the use of molecular dynamics simulation to clarify chemical erosion processes on divertor plate. The present paper is our first try at elucidation of temperature dependence by the molecular dynamics. Temperature was controlled by using Langevin thermostat method. As a result, the retention of hydrogen atom achieve steady state, and the CH4 was generated, which was not found MD simulations without a temperature control method. About 30 percent of injected hydrogen atoms are retained. CH4 yields has a peak at 600 K, which accords with experimental results. A dominant path of CH4 generation found by the present molecular dynamics simulation is as follows: a CH is detached from eroded surface and then it grows into CH4 adsorbing hydrogen atoms via CH2 and CH3. In addition, we propose the problem that the hydrogen atom retention and CH𝓍 yields depend on the thermal relaxation time in MD simulation using temperature control methods (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)