D.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 PublishedX. Yi K. Arakawa D. Nguyen-Manh F. Ferroni P. Liu W. Han F. Wan S. G. Roberts
Helium bubble production in tungsten has been studied combining transmission electron microscopy and in situ irradiations with 10 keV He+ ions. The irradiations were carried out at four temperatures (773 K, 1073 K, 1273 K, 1473 K), and were held at intervals of (0.45; 0.9; 1.2; 1.5) × 1020 He+/m2 for each temperature. Based on detailed analyses of…
Preprint PublishedK. Arakawa M. Marinica S. Fitzgerald L. Proville D. Nguyen-Manh S.L Dudarev P. Wai Ma T.D Swinburne T. Yamada T. Amino S. Arai Y. Yamamoto K. Higuchi N. Tanaka H. Yasuda T. Yasuda H. Mori
Quantum dynamics within solids is usually restricted to low mass particles such as electrons and muons, or single atoms of light elements such as hydrogen. In this letter we report observation of the quantum-assisted motion of self-interstitial atom clusters in tungsten (each of mass 184 Da), travelling distances of several nanometres between trapp…
PreprintJ. Fikar R. Schäublin D.R. Mason D. Nguyen-Manh
The vacancies produced in high energy collision cascades can form in irradiated tungsten vacancy clusters or vacancy prismatic dislocation loops. Moreover, vacancy loop can easily transform to a planar vacancy cluster. We investigated the formation energies of these three types of vacancy defects as a function of number of vacancies using three EAM…
Preprint PublishedA. Fernandez-Caballero J.S. Wrobel P.M. Mummery D. Nguyen-Manh
In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster expansion (CE) Hamiltonian for multi-component alloy systems is developed in order to investigate the dependence o…
Preprint PurchaseM.R. Zem?a J.S.Wróbel T.Wejrzanowski D. Nguyen-Manh K.J. Kurzyd?owski
Helium is produced in the structural materials of nuclear power plants by the nuclear transmutation following neutron irradiation. Since the solubility of helium in all the metals is extremely low, helium tends to be trapped at defects such as vacancies, dislocations and grain boundaries, which cause materials embrittlement. Density functional the…
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. …
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