Quantum modeling (DFT) and experimental investigation of beryllium–tungsten alloy formation

A Allouche, A Wiltner, Ch Linsmeier
2009 Journal of Physics: Condensed Matter  
Beryllium, tungsten and carbon are planned as wall-cladding materials for the future international tokamak ITER. Be and W will be the dominant components and therefore the formation of binary Be-W alloys under plasma action is one of the most important issues in plasma-wall interaction processes at the first wall. This article proposes a first principles Density Functional Theory (DFT) study of beryllium atoms retention in tungsten, and a discussion of the results in relation to the available
more » ... to the available experimental data. In a first step, the beryllium adsorption energy is calculated on the W(100) and W (111) surfaces. Further, the activation barrier for the surface-subsurface diffusion step and subsequent bulk diffusion steps are considered. For each calculation, the electronic structure of the formed compound is analyzed through projected density of states (DOS) calculations. 2
doi:10.1088/0953-8984/21/35/355011 pmid:21828632 fatcat:vsbkam4qgvebrgprao6ponxnca