Multiscale modelling of hydrogen behaviour on beryllium (0001) surface

• Main Authors: Ch. Stihl, P.V. Vladimirov
• Format: Article
• Language: English
• Published: Elsevier 2016-12-01
• Series: Nuclear Materials and Energy
• Subjects: Ab initio; First principles; Beryllium; Hydrogen; Deuterium; Tritium; Interaction; Surface; Reconstruction; Multiscale modeling; Dimer method
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352179115301265

Beryllium is proposed to be a neutron multiplier and plasma facing material in future fusion devices. Therefore, it is crucial to acquire an understanding of the microscopic mechanisms of tritium accumulation and release as a result of transmutation processes that Be undergoes under neutron irradiation. A multiscale simulation of ad- and desorption of hydrogen isotopes on the beryllium (0001) surface is developed. It consists of ab initio calculations of certain H adsorption configurations, a suitable cluster expansion approximating the energies of arbitrary configurations, and a kinetic Monte Carlo method for dynamic simulations of adsorption and desorption. The processes implemented in the kinetic Monte Carlo simulation are deduced from further ab initio calculations comprising both, static relaxation as well as molecular dynamics runs. The simulation is used to reproduce experimental data and the results are compared and discussed. Based on the observed results, proposals for a refined model are made.