184 citations · 630 across the 26 of their papers we have counts for
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An empirical potential to simulate helium and hydrogen in highly irradiated tungsten
Samanyu Tirumala, Daniel R. Mason, Oliver Shattock +3
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such material…
The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
Sanjeet Kaur, Daniel R. Mason, Prashanth Srinivasan +5
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We s…
Defects and Impurity Properties of VN precipitates in ARAFM Steels: Modelling using a Universal Machine Learning Potential and Experimental Validation
R. S. Stroud, C. Reynolds, T. Melichar +7
VN precipitates used to strengthen ARAFM steels for fusion applications dissolve under high Fe ion irradiation (100 dpa at 10^-3 dpa s^-1, 600 C). This study examined point defects…
Segregation, ordering, and precipitation in WTaV-based concentrated refractory alloys
Jesper Byggmästar, Damian Sobieraj, Jan S. Wróbel +4
Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and…
First-principles study of the energetics and the local chemical ordering of tungsten-based alloys
Yichen Qian, Mark R. Gilbert, Lucile Dezerald +2
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and…
Enhancing Irradiation Resistance in Refractory Medium Entropy Alloys with Simplified Chemistry
M. A. Tunes, D. Parkison, B. Sun +12
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading c…
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten
Daniel R. Mason, Duc Nguyen-Manh, Victor W. Lindblad +2
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containin…
An innovative materials design protocol for the development of novel refractory high-entropy alloys for extreme environments
O. El Atwani, H. T. Vo, M. Tunes +16
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, et…
First principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten
Duc Nguyen-Manh, Jan S. Wrobel, Michael Klimenkov +3
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study,…
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
Jan S. Wróbel, Marcin R. Zemła, Duc Nguyen-Manh +5
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substit…
Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten
Daniel R Mason, Duc Nguyen-Manh, Mihai-Cosmin Marinica +2
The low energy structures of irradiation-induced defects have been studied in detail, as these determine the available modes by which a defect can diffuse or relax. As a result, th…
Outstanding Radiation Resistance of Tungsten-based High Entropy Alloys
O. El-Atwani, N. Li, M. Li +7
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…
Short-range order in high entropy alloys:Theoretical formulation and application to Mo-Nb-Ta-V-W system
A. Fernandez-Caballero, J. S. Wrobel, P. M. Mummery +1
In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to…
Radiation-induced segregation in dilute Re-W solid solutions
Jan S. Wrobel, Duc Nguyen-Manh, Krzysztof J. Kurzydlowski +1
The occurrence of segregation in highly dilute alloys under irradiation is an unusual phenomenon that has so far eluded theoretical explanation. Using ab initio calculations, we ar…
Magnetic Cluster Expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys
M. Y. Lavrentiev, J. S. Wróbel, D. Nguyen-Manh +2
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using t…
Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys
Jan S. Wrobel, Duc Nguyen-Manh, Mikhail Yu. Lavrentiev +2
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cl…
Trapping of He Clusters by Inert-Gas Impurities in Tungsten: First-Principles Predictions and Experimental Validation
Duc 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 (DF…
Lattice swelling and modulus change in a helium-implanted tungsten alloy: X-ray micro-diffraction, surface acoustic wave measurements, and multiscale modelling
F. Hofmann, D. Nguyen-Manh, C. E. Beck +7
Using X-ray micro-diffraction and surface acoustic wave spectroscopy, we measure lattice swelling and elastic modulus changes in a W-1%Re alloy after implantation with 3110 appm of…
Magnetic and Thermodynamic properties of face-centered cubic Fe-Ni alloys
M. Yu. Lavrentiev, J. S. Wrobel, D. Nguyen-Manh +1
A model lattice ab initio parameterised Hamiltonian spanning a broad range of alloy compositions and a large variety of chemical and magnetic configurations has been developed for…
A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications
M. Yu. Lavrentiev, D. Nguyen-Manh, J. Wrobel +1
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 o…
Hyperfine structure of Sc@C82 from ESR and DFT
G. W. Morley, B. J. Herbert, S. M. Lee +10
The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we ca…
Electronic structure of complex spd Hume-Rothery phases in transition-metal aluminides
Guy Trambly De Laissardière, Duc Nguyen-Manh, Didier Mayou
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is n…