J. S. Wróbel D. Nguyen-Manh M. Y. Lavrentiev M. Muzyk S. L. Dudarev
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, and Cr-Ni alloys, and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), cluster expansion (CE), and magnetic cluster expansion (MCE) approaches. Energies, magnetic moments, and volumes of more than 500 alloy structures have been evaluated …
Preprint PublishedM.Y. Lavrentiev J.S. Wrobel D. Nguyen-Manh S.L. Dudarev M.G. Ganchenkova
A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, consideri…
Preprint PurchaseM. Yu. Lavrentiev J. S. Wróbel D. Nguyen-Manh S. L. Dudarev
A model lattice ab initio parameterized Heisenberg–Landau magnetic cluster expansion Hamiltonian spanning a broad range of alloy compositions and a large variety of chemical and magnetic configurations has been developed for face-centered cubic Fe–Ni alloys. The thermodynamic and magnetic properties of the alloys are explored using configuratio…
PublishedDuc Nguyen-Manh S.L. Dudarev
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the interstitial neon, argon, krypton and xenon atoms is the tetrahedral site, similarly to what was found earlier for …
PublishedM.R. Gilbert S.L. Dudarev D.Nguyen-Manh L.W. Packer J-Ch. Sublet
In a fusion reactor materials will be subjected to significant fluxes of high-energy neutrons. As well as causing radiation damage, the neutrons also initiate nuclear reactions leading to changes in the chemical composition of materials (transmutation). Many of these reactions produce gases, particularly helium, which cause additional swelling and …
PublishedM.Yu. Lavrentiev D. Nguyen-Manh J. Wrobel S.L. Dudarev
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe–Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and over a broad interval of temperatures extending well over 1000 K. We show how an MCE-based Monte Carlo study…
PublishedD. Nguyen-Manh Pui-Wai Ma M.Yu. Lavrentiev S.L. Dudarev
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase stability of ferritic-martensitic, ferritic, and austenitic steels. In this work, disordered magnetic configurat…
PublishedM.Yu. Lavrentiev K. Mergia M. Gjoka D. Nguyen-Manh G. Apostolopoulos S.L. Dudarev
We present a combined experimental and computational study of high-temperature magnetic properties of Fe-Cr alloys with chromium content up to about 20 at.%. Magnetic Cluster Expansion method is applied to model the magnetic properties of random Fe-Cr alloys, and in particular the Curie transition temperature, as functions of alloy composition. We …
PublishedD. Nguyen-Manh M.Yu. Lavrentiev M. Muzyk S.L. Dudarev
Generic materials-related problems foreseen in connection with the operation of a fusion power plant present a major challenge for the development of magnetically confined fusion as a commercial power generation option. In this review, we focus on the predictive capabilities of first-principles-based atomistic models for radiation defects and phase…
Published