Multiscale modelling of hydrogen behaviour on beryllium (0001) surface

被引：9

作者：

Stihl, Ch ^{[1
]}

Vladimirov, P. V. ^{[1
]}

机构：

[1] Karlsruhe Inst Technol, Inst Appl Mat Appl Mat Phys, D-76344 Eggenstein Leopoldshafen, Germany

来源：

NUCLEAR MATERIALS AND ENERGY | 2016年 / 9卷

关键词：

Ab initio; First principles; Beryllium; Hydrogen; Deuterium; Tritium; Interaction; Surface; Reconstruction; Multiscale modeling; Dimer method; AB-INITIO; BE(0001) SURFACE; IMPLANTED BERYLLIUM; NEUTRON-IRRADIATION; MICROSTRUCTURE; METALS; DESIGN; ENERGY;

D O I：

10.1016/j.nme.2016.08.003

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

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 (0 0 01) 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. (C) 2016 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

引用

页码：547 / 553

页数：7

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