K. Vörtler

Chemical sputtering of Be due to D bombardment

While covalently bonded materials such as carbon are well known to be eroded by chemical sputtering when exposed to plasmas or low-energy ion irradiation, pure metals have been believed to sputter only physically. The erosion of Be when subject to D bombardment was in this work measured at the PISCES-B facility and modelled with molecular dynamics simulations. During the experiments, a chemical effect was observed, since a fraction of the eroded Be was in the form of BeD molecules. This fraction decreased with increasing ion energy. The same trend was seen in the simulations and was explained by the swift chemical sputtering mechanism, showing that pure metals can, indeed, be sputtered chemically. D ions of only 7eV can erode Be through this mechanism.

Interatomic potentials for the Be–C–H system

Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride are presented. The reactive nature of the formalism makes the potentials suitable for simulations of non-equilibrium processes such as plasma-wall interactions in fusion reactors. The Be and Be-C potentials were fitted to ab initio calculations as well as to experimental data of several different atomic configurations and Be-H molecule and defect data were used in determining the Be-H parameter set. Among other tests, sputtering, melting and quenching simulations were performed in order to check the transferability of the potentials. The antifluorite Be(2)C structure is well described by the Be-C potential and the hydrocarbon interactions are modelled by the established Brenner potentials.

The effect of prolonged irradiation on defect production and ordering in Fe–Cr and Fe–Ni alloys

The understanding of the primary radiation damage in Fe-based alloys is of interest for the use of advanced steels in future fusion and fission reactors. In this work Fe-Cr alloys (with 5, 6.25, 10 and 15% Cr content) and Fe-Ni alloys (with 10, 40, 50 and 75% Ni content) were used as model materials for studying the features of steels from a radiation damage perspective. The effect of prolonged irradiation (neglecting diffusion), i.e. the overlapping of single 5 keV displacement cascade events, was studied by molecular dynamics simulation. Up to 200 single cascades were simulated, randomly induced in sequence in one simulation cell, to study the difference between fcc and bcc lattices, as well as initially ordered and random crystals. With increasing numbers of cascades we observed a saturation of Frenkel pairs in the bcc alloys. In fcc Fe-Ni, in contrast, we saw a continuous accumulation of defects: the growth of stacking-fault tetrahedra and a larger number of self-interstitial atom clusters were seen in contrast to bcc alloys. For all simulations the defect clusters and the short range order parameter were analysed in detail depending on the number of cascades in the crystal. We also report the modification of the repulsive part of the Fe-Ni interaction potential, which was needed to study the non-equilibrium processes.

The effect of plasma impurities on the sputtering of tungsten carbide

Understanding of sputtering by ion bombardment is needed in a wide range of applications. In fusion reactors, ion impacts originating from a hydrogen-isotope-rich plasma will lead, among other effects, to sputtering of the wall material. To study the effect of plasma impurities on the sputtering of the wall mixed material tungsten carbide molecular dynamics simulations were carried out. Simulations of cumulative D cobombardment with C, W, He, Ne or Ar impurities on crystalline tungsten carbide were performed in the energy range 100-300 eV. The sputtering yields obtained at low fluences were compared to steady state SDTrimSP yields. During bombardment single C atom sputtering was preferentially observed. We also detected significant W(x)C(y) molecule sputtering. We found that this molecule sputtering mechanism is of physical origin.