Matthew J. Lloyd Robert G. Abernethy Mark R. Gilbert Ian Griffiths Paul A. J. Bagot Duc Nguyen-Manh Michael P. Moody David E. J. Armstrong
High temperature, neutron irradiated single crystal tungsten, with a post irradiation composition of W-1.20±0.11at.%Re-0.11±0.05at.%Os-0.03±0.01at.%Ta was characterised using a combination of Atom Probe Tomography (APT) and Scanning Transmission Electron Microscopy (STEM). APT showed that within nanoscale clusters of Re/Os, the atomic density wa…
Preprint PublishedMark Fedorov Jan S. Wrobel Antonio Fernandez-Caballero Krzysztof J. Kurzydlowski Duc Nguyen-Manh
Multi-component alloy Fe-Cr-Mn-Ni is a promising new candidate system not only because of its potential application as structural materials beyond conventional austenitic steels but also for fundamental physics role played by Mn element in Fe-Cr-Ni based alloys. In this work, the phase stability of magnetic face-centered cubic (fcc) Fe-Cr-Mn-Ni sys…
Preprint PublishedK. Arakawa M.-C. Marinica S. Fitzgerald L. Proville D. Nguyen-Manh S. L. Dudarev P.-W. Ma T. D. Swinburne A. M. Goryaeva T. Yamada T. Amino S. Arai Y. Yamamoto K. Higuchi N. Tanaka H. Yasuda T. Yasuda H. Mori
The diffusion of defects in crystalline materials governs macroscopic behaviour in a wide range of processes, including alloying, precipitation, phase transformation, and creep. In real materials, intrinsic defects are unavoidably bound to static trapping centres such as impurity atoms, meaning that their diffusion is controlled by the de-trapping …
PublishedM.J. Lloyd R.G. Abernethy D.A.J. Armstrong P.A.J. Bagot M.P. Moody E. Martinez D. Nguyen-Manh
A viable fusion power station is reliant on the development of plasma facing materials that can withstand the combined effects of high temperature operation and high neutron doses. In this study we focus on W, the most promising candidate material. Re is the primary transmutation product and has been shown to induce embrittlement through cluster fo…
Preprint PublishedO. El-Atwani N. Li M. Li A. Devaraj M. Schneider D. Sobieraj J.S. Wrobel D. Nguyen-Manh S. A. Maloy E. Martinez
A novel W-based refractory high entropy alloy with outstanding radiation resistance has been developed. The alloy was grown as thin films showing a bimodal grain size distribution in the nanocrystalline and ultrafine regimes and a unique 4 nm lamella-like structure revealed by atom probe tomography (APT). Transmission electron microscopy (TEM) and …
Preprint PublishedA. De Backer D.R. Mason C. Domain D. Nguyen-Manh M.-C. Marinica L. Ventelon C.S. Becquart S.L. Dudarev
In a fusion tokamak, the plasma of hydrogen isotopes is in contact with tungsten at the surface of a divertor. In the bulk of the material, the hydrogen concentration profile tends towards dynamic equilibrium between the flux of incident ions and their trapping and release from defects, either native or produced by ion and neutron irradiation. The …
Preprint PublishedD.R. Mason D. Nguyen-Manh C.S. Becquart
We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-en…
Preprint PurchaseM. Calvo-Dahlborg J. Cornide J. Tobola D. Nguyen-Manh J. S. Wróbel J. Juraszek S. Jouen U. Dahlborg
The structural and magnetic properties of CoCrFeyNi and CoCrFeNi-Pdx alloys earlier investigated experimentally by x-ray and neutron diffraction techniques and magnetometry have been theoretically reproduced using two complementary approaches for electronic structure calculations, i.e. the Korringa–Kohn–Rostoker method with the coherent potenti…
PublishedI. Toda-Caraballo Jan S. Wróbel Duc Nguyen-Manh Pablo Pérez P. E. J. Rivera-Díaz-del-Castillo
High Entropy Alloys (HEAs) is a fascinating field of research, with an increasing number of new alloys discovered. This would hardly be conceivable without the aid of materials modeling and the computational alloy design to investigate the immense compositional space. The simplicity of the microstructure achieved contrasts with the enormous complex…
Preprint PurchaseM.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 Published