#### 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 …

Preprint#### Gerald 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 Published#### Andrew 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 Published#### Daniel 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…

Preprint Purchase#### Pui-Wai Ma Sergei L. Dudarev

The concept of elastic dipole tensor of a defect is generalised to enable the treatment of lattice distortions, produced by defects at elevated temperatures. Thermodynamic and statistical mechanics derivations show the feasibility of computing the formation free energy and finite-temperature elastic dipole tensor of a $frac{1}{2}langle 111 rangle$ …

Preprint Published#### Jacob Chapman Pui-Wai Ma Sergei Dudarev

Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force theorem. The bilinear exchange coupling constants are calculated for all the interacting pairs of atomic ma…

Published#### 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 Published#### Cameron 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 Published#### Jan 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 Published#### Max Boleininger Sergei L. Dudarev

Linear elasticity theory predicts a divergent strain field at the dislocation core, resulting from the continuum approximation breaking down at the atomic scale. We introduce a minimum model that includes elastic interactions and discrete lattice periodicity, and derive a set of equations that treat the core of an edge dislocation from a solely geo…

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