Suchandrima Das Daniel R. Mason Peter M. Derlet Sergei L. Dudarev Andrew London Hongbing Yu Nicholas Phillips David Yang Kenichiro Mizohata Ruqing Xu Felix Hofmann
Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale defect-induced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~…
Preprint PublishedPui-Wai Ma D. R. Mason S. L. Dudarev
We performed ab initio density functional theory simulations of 1/2{111} interstitial dislocation loops, closed and open vacancy loops, {100} interstitial loops and voids in tungsten, using simulation cells involving from 2000 to 2700 atoms. The size of the loops transcends the microscopic scale and reaches the mesoscopic scale where as…
Preprint PublishedCameron McElfresh Yinan Cui Sergei Dudarev Giacomo Po Jaime Marian
Dislocation climb is an important high temperature process of metals plasticity, responsible for phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interaction with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emis…
Preprint PublishedJan S. Wrobel Marcin R. Zemla Duc Nguyen-Manh Par Olsson Luca Messina Christophe Domain Tomasz Wejrzanowski Sergei L. Dudarev
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic…
Preprint PublishedA. De Backer C. Domain C.S. Becquart L. Luneville D. Simeone A. E. Sand K. Nordlund
The impacts of ions and neutrons in metals causes cascades of atomic collisions that expand and shrink, leaving microstructure defect debris, i.e. interstitial or vacancy clusters or loops of different sizes. In [A. De Backer, A. E. Sand, K. Nordlund, L. Lun´eville, D. Simeone, and S. L. Dudarev. EPL, 115(2):26001, 2016.], we described a method…
Preprint PublishedA. Hollingsworth M.-F. Barthe Z. Hu P. Desgardin M.Yu. Lavrentiev S.L. Dudarev P. Derlet D. Mason J. Hess S. Davies B. Thomas H. Salter E.F.J. Shelton K. Heinola K. Mizohata A. De Backer A. Baron-Wiechec I. Jepu E. Zayachuk A. Widdowson E. Meslin A. Morellec
Self-ion bombardment of pure tungsten with ion energies of 2 MeV is used to mimic the defects created by neutrons in a fusion reactor. Electron microscopy is used to characterize the microstructure of samples. Thermal Desorption Spectrometry (TDS) is performed on deuterium implanted samples in order to estimate deuterium inventory as function of…
Preprint PublishedP M Derlet S L Dudarev
It has been long hypothesized that the structure of a material bombarded by energetic particles might approach a certain asymptotic steady state in the limit of high exposure to irradiation. There is still no definitive verdict regarding the validity of this hypothesis or the conditions where it applies. To clarify this, we explore a highly simplif…
Preprint PublishedK. Nordlund S. J. Zinkle A. E. Sand F. Granberg R. S. Averback R. Stoller T. Suzudo L. Malerba F. Banhart W. J. Weber F. Willaime S. L. Dudarev D. Simeone
Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during prima…
PublishedI. Rovelli S.L. Dudarev A.P. Sutton
The evolution of the defect microstructure in materials at high temperature is dominated by diffusion-mediated interactions between dislocations, vacancy clusters and surfaces. This gives rise to complex non-linear couplings between interstitial and vacancy-type dislocation loops, cavities and the field of diffusing vacancies that adiabatically …
Preprint PublishedPui-Wai Ma S. L. Dudarev
Vacancy formation and migration control self-diffusion in pure crystalline materials, whereas irradiation produces high concentrations of vacancy and self-interstitial atom defects, exceeding by many orders of magnitude the thermal equilibrium concentrations. The defects themselves, and the extended dislocation microstructure formed under irradi…
Preprint Published