Pui-Wai Ma S.L. Dudarev C.H. Woo
Spin–lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins). Spin–lattice dynamics simulates the collective time evolution of spins and atoms, tak…
PublishedM.R. Gilbert J.-Ch. Sublet S.L. Dudarev
Accurately quantifying the transmutation rate of tungsten (W) under neutron irradiation is a necessary requirement in the assessment of its performance as an armour material in a fusion power plant. The usual approach of calculating average responses, assuming large, homogenised material volumes, is insu?cient to capture the full complexity of the …
Preprint PublishedI. Rovelli S.L. Dudarev A.P. Sutton
To design efficient thermal recovery procedures for structural materials in fusion energy applications it is important to characterise quantitatively the annealing timescales of radiation-induced defect clusters. With this goal in mind, we present an extension of the Greens function formulation of Gu et al. [1] for the climb of curved dislocation…
Preprint PurchaseJ.S.Wróbel D. Nguyen-Manh S.L. Dudarev K.J. Kurzyd?owski
The properties of point defects in Fe-Cr-Ni alloys are investigated, using density functional theory (DFT), for two alloy compositions, Fe50Cr25Ni25 and Fe55Cr15Ni30, assuming various degrees of short-range order. DFT-based Monte Carlo simulations are applied to explore short-range order parameters and generate representative structures of alloys. …
Preprint PurchaseZ. Leong J.S. Wróbel S.L. Dudarev R. Goodall I. Todd D. Nguyen-Manh
Multicomponent systems, termed High Entropy Alloys (HEAs), with predominantly single solid solution phases are a current area of focus in alloy development. Although different empirical rules have been introduced to understand phase formation and determine what the dominant phases may be in these systems, experimental investigation has revealed tha…
Preprint PublishedT. D. Swinburne K. Arakawa H. Mori H. Yasuda M. Isshiki Kouji Mimura Masahito Uchikoshi Sergei L. Dudarev
Vacancy-mediated climb models cannot account for the fast, direct coalescence of dislocation loops seen experimentally. An alternative mechanism, self climb, allows prismatic dislocation loops to move away from their glide surface via pipe diffusion around the loop perimeter, independent of any vacancy atmosphere. Despite the known importance of se…
Preprint PublishedA. De Backer A.E. Sand K. Nordlund L. Luneville D. Simeone S.L. Dudarev
Recently, a scaling law describing the formation of defect clusters under irradiation has been established [1, 2]. A critical constraint associated with its application to phenomena occurring over a broad range of irradiation conditions is the limitation on the energy of incident particles. Incident neutrons or ions, with energies exceeding a certa…
Preprint PurchaseI. Toda-Caraballo J.S. Wróbel S.L. Dudarev D. Nguyen-Manh P.E.J. Rivera-Díaz-del-Castillo
A methodology to compute the distribution of interatomic distances in highly concentrated multicomponent alloys is proposed. By using the unit cell parameter and bulk modulus of the elements involved, the method accurately describes the distortion in the lattice produced by the interaction of the different atomic species. To prove this, density fun…
Preprint PurchaseJ. S. Wróbel D. Nguyen-Manh K. J. Kurzyd?owski S. L. Dudarev
The occurrence of segregation in highly dilute alloys under irradiation is an unusual phenomenon that has so far eluded theoretical explanation. The fact that solute atoms segregate in alloys that, according to thermodynamics, exhibit full solubility, has significant practical implications, as the formation of precipitates strongly affects physical…
Preprint PurchaseZ. Mitura S. L. Dudarev
Oscillations of reflection high-energy electron diffraction (RHEED) intensities are computed using dynamical diffraction theory. The phase of the oscillations is determined using two different approaches. In the first, direct, approach, the phase is determined by identifying the time needed to reach the second oscillation minimum. In the second app…
Preprint Published