Mark Fedorov Jan S. Wróbel Andrew J. London Krzysztof J. Kurzydłowski Chu-Chun Fu Tonči Tadić Sergei L. Dudarev Duc Nguyen-Manh
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
PreprintS. L. Dudarev P. Liu D. A. Andersson C. R. Stanek T. Ozaki C. Franchini
Unraveling the complexity of non-collinear magnetism in materials with strongly correlated electrons is a considerable task that requires developing and applying state of the art theories and computational methods. Using the Coury model Hamiltonian, which includes spin and orbital degrees of freedom and generalizes the collinear Stoner Hamiltonian,…
PreprintGerald Pintsuk Giaocomo Aiello Sergei L. Dudarev Michael Gorley Jean Henry Marianne Richou Michael Rieth D. Terentyev Rafael Vila
The EUROfusion materials research program for DEMO in-vessel components aligns with the European Fusion Roadmap and comprises the characterization and qualification of the in-vessel baseline materials EUROFER97, CuCrZr and tungsten, advanced structural and high heat flux materials developed for risk mitigation, as well as optical and dielectric fun…
Preprint PublishedA. BreidiS. L. Dudarev
Thermal evolution and high temperature annealing of dislocation microstructure of an irradiated metal, described by an ensemble of in…
PurchaseA. 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 PurchaseD. Nguyen-Manh J.S. Wrobel M. Klimenkov M.J. Lloyd L. Messina S.L. Dudarev
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach with thermodynamic integration we investigate quasisteady state configurations of multi-component alloys, …
PreprintL. Reali M. Boleininger M. R. Gilbert S. L. Dudarev
Using the notion of eigenstrain produced by the defects formed in a material exposed to high energy neutron irradiation, we develop a method for computing macroscopic elastic stress and strain arising in components of a fusion power plant during operation. In a microstructurally isotropic material, the primary cause of macroscopic elastic stress an…
Preprint PublishedAndrew R. Warwick Max Boleininger Sergei L. Dudarev
Using atomistic simulations based on the creation-relaxation algorithm, we explore the evolution of microstructure in irradiated zirconium over a broad range of radiation exposure. In agreement with experimental observations, we find that at relatively low temperatures, microstructure evolves towards an asymptotic dynamic steady state forming at…
Preprint PublishedDaniel R. Mason Fredric Granberg Max Boleininger Thomas Schwarz-Selinger Kai Nordlund Sergei L. Dudarev
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of the highly damaged regime – over 0.1 displacements per atom (dpa) – where asymptotic saturation is observed, is difficult because a highly dama…
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