Daniel R. Mason Duc Nguyen-Manh Victor W. Lindblad Fredric G. Granberg Mikhail Yu. Lavrentiev
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small def…
PublishedJ. Pittard N. Fox A. Hollingsworth M. Lavrentiev A. Wohlers Y. Zayachuk
Diamond’s intrinsic hardness, excellent thermal conductivity and low atomic number make it a highly promising candidate as a plasma facing material. However, as with the previously used graphite, concerns over tritium retention and resultant chemical etching have so far limited research interest in the use of synthetic diamond. In order to study …
Preprint PurchaseM.Yu. Lavrentiev A. Hollingsworth J. Hess S. Davies A. Wohlers B. Thomas H.Salter A. Baron-Wiechec I. Jepu Y. Zayachuk N. Peng
Molybdenum is used as plasma-facing material in tokamaks and as material for plasma optical diagnostic mirrors. Harsh conditions of neutron irradiation, exposure to hydrogen isotopes and helium, and high temperature result in degradation of molybdenum surface and ultimately limit the lifetime of fusion power plant. In the current paper, we inves…
PreprintA. Hollingsworth M.-F. Barthe M.Yu. Lavrentiev P.M. Derlet S.L. Dudarev D.R. Mason Z. Hub P. Desgardin J. Hess S. Davies B. Thomas H. Salter E.F.J. Shelton K. Heinolade K. Mizohatad A. De Backera A. Baron-Wiechec I. Jepuh Y. Zayachuka A. Widdowson E. Meslini A. Morelleci
Self-ion irradiation of pure tungsten with 2 MeV W ions provides a way of simulating microstructures generated by neutron irradiation in tungsten components of a fusion reactor. Electron microscopy has been used to characterize defects formed in tungsten samples by ion irradiation and estimate their density and size distribution. Some of the sample…
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 PublishedMikhail Yu. Lavrentiev Chu-Chun Fu Frédéric Soisson
We report a theoretical study of microstructure, magnetic properties, and their relationship in relatively concentrated Fe-Cr alloys in both Fe- and Cr-rich regions. Annealing of initially random systems at 500° C for times of the order of 106 s substantially changes their microstructure. In both systems, solute atoms form clusters with…
Preprint PublishedA. Hollingsworth M. Yu. Lavrentiev R. Watkins A. Davies S. Davies R. Smith D. R. Mason A. Baron-Wiechec Z. Kollo J. Hess I. Jepu K. Heinola J. Likonen K. Mizohata E. Meslin M.-F. Barthe A. Widdowson I. S. Grech K. Abraham A. McShee Y. Martynova M. Freisinger A. De Backer
A new facility to study the interaction of hydrogen isotopes with nuclear fusion relevant first wall materials, its retention and release, has been produced. The new facility allows implanting a range of gases into samples, including tritium. Accurate study of isotope effects, such as the isotopic exchange in damaged microstructure, has previously …
Preprint PublishedMikhail Lavrentiev N.L. Allan C. Wragg
Extensive Monte Carlo simulations of lithium oxide, Li2O, an important material for fusion applications over a wide range of temperatures have been performed. In the low temperature range 1 – 500 K, quantum corrections to the enthalpy and unit cell size were determined. We show that the classical Monte Carlo underestimates both these q…
Preprint PublishedM.Y. Lavrentiev D. Nguyen-Manh S.L. Dudarev
Using an ab initio approach, we explore the stability of small vacancy and vacancychromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33 (2013) and showing the occurrence of Cr segregation in low-Cr alloys, we investigate if chromium can form stable …
Preprint PublishedC. Tealdi M.Y. Lavrentiev C.E. Mohn N.L. Allan
Understanding the behaviour of solid solutions over wide ranges of temperature and pressure remains a major challenge to both theory and experiment. Here we report a detailed exchange Monte Carlo study using a classical ionic model of the model perovskite parascandolaite-neighborite (K,Na)MgF3 solid solution and its end-members for temperatures in …
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