Rare Gases in Metals

Effect of helium on irradiation-induced hardening of iron: A simulation point of view

“…It is based on the Ackland'97 potential [13], the Wilson-Johnson potential [14] and the Beck potential [15] describing the Fe-Fe, Fe-He and He-He interactions, respectively. The Ackland potential is a many-body type potential that includes the electronic density and an embedding term, while the other two are pair potentials.…”

MD and KMC modeling of the growth and shrinkage mechanisms of helium–vacancy clusters in Fe

“…In addition, the elastic constants for fcc Fe were calculated to be C 11 ¼ 187, C 12 ¼ 122 and C 44 ¼ 98 GPa at 0 K, which are consistent with the experimental elastic constants of C 11 ¼ 154, C 12 ¼ 122 and C 44 ¼ 77 GPa at 1428 K [19]. Since Fe-He and He-He interactions were described by purely pairwise interatomic potentials [3,4] and atom-atom separation is the most important parameter for energy evaluations, it may not be unreasonable that the potential set is also useful for evaluation of He-V clusters in fcc Fe. The dissociation energies for He-V clusters in fcc Fe is also plotted in Fig.…”

“…In order to evaluate the formation energies of defect clusters in Fe, the empirical interatomic potentials developed by Ackland et al [2], Wilson and Johnson [3], and Beck [4] were employed to describe interactions between Fe-Fe, Fe-He and He-He, respectively. The Beck potential was modified to smoothly connect with the Ziegler-Biersack-Littmark (ZBL) potential [5] that is appropriate at short atomic separation.…”

First-principles study of temperature-dependent diffusion coefficients for helium in α-Ti

“…The formation energy of helium in titanium matrix (ranging from 2.385 eV to 2.746 eV) is much lower than that in bcc-type Fe (ranging from 4.22 eV to 5.36 eV) and fcc-type Ni metals (around 4.50 eV) [24][25][26]. The favorable site in energy for helium atom in titanium matrix is the F-site.…”