Diffusion properties of tungsten from atomistic simulations with ab initio potentials

First-Principles Study on Migration of Vacancy in Tungsten

“…We and Becquart et al [17] calculated the binding energy of a di-vacancy using DFT calculation. Others calculated the binding energy using empirical potentials or semi-empirical calculations [18][19][20][21][22][23][24].…”

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model

“…In 1997, Xie and Chen [22] developed semi-empirical tight-binding interatomic potentials based on the Hubbard model. In 2001, Mundim and co-workers [23] investigated the diffusion properties of tungsten using an interatomic potential which had been extracted with a recursive procedure from ab initio calculations (using the Linear Muffin Tin Orbitals method in the Atomic Sphere Approximation (LMTO-ASA)) of the cohesive energy. Recently, Juslin and co-workers [24] developed a reactive interatomic potential based on an analytical bond order scheme for the ternary system W-H-C.…”

“…However despite such a large range of experimental data, some of the potentials derived more recently appear to misreproduce this value. The values obtained by the two potentials derived by Carlsson [16], the one of Mundim et al [23] and the BOP potential [26] are quite high compared to the experimental results and too low for the potential derived by Juslin and co-workers [24]. The potential derived by Xie and co-workers [22] seems also to overestimate this property by a large amount, however this may be due to the fact that during the evaluation of the vacancy formation energy, only the 1st nearest neighbours of the vacancies were allowed to relax, thus, the value obtained may not account for full relaxation.…”

First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W

“…Tungsten has been investigated extensively by first-principles calculations, 1-29 including the energetics and kinetics of vacancy and interstitial 2, 3,5,7,8,23,26,27 , the energetics and kinetics of Helium 6,7,[9][10][11][12] , Ar/Ne/Kr/Xe 28,29 , and Hydrogen 10,12,[15][16][17][18]20,29 , Hydrogen and vacancies 10,12,18 , and the solute−point defect interactions 19,22 . The interaction of vacancies has been investigated 4,7,8,21 , whereas the interaction of self-interstitials in W has not been reported to date. There are still some incompleteness and controversy for the fundamental parameters of bcc-W. We would try to obtain a more complete and more precise set of fundamental parameters and try to resolve the controversies as well.…”