X. 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. …
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 PublishedI. 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 PurchaseC. C. Fu M. Y. Lavrentiev R. Soulairol S. L. Dudarev D. Nguyen-Manh
Low-energy magnetic states and finite-temperature properties of Cr nanoclusters in bulk bcc Fe and Fe nanoclusters in bulk Cr are investigated using density functional theory (DFT) and the Heisenberg-Landau Hamiltonian based magnetic cluster expansion (MCE). We show, by means of noncollinear magnetic DFT calculations, that magnetic frustration caus…
Preprint Published