-
UKAEA-CCFE-PR(25)3292025
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 stress. We develop an accurate and efficient machine-learned interatomic potential for the W–Ta–Cr–V system and use it in hybrid Monte Carlo mo…
-
UKAEA-CCFE-PR(25)3272025
High-entropy alloys (HEAs) are being explored as potential candidates for radiation-tolerant materials, with some compositions exhibiting good resistance to defect cluster formation. One such system is WTaCrV, although only a single composition has been experimentally tested under ion irradiation, where it showed phase decomposition at low temperat…
-
UKAEA-CCFE-PR(25)3222025
The development of quantitative models for understanding physical properties of alloys requires a proper treatment of magnetic interactions, which is of paramount importance for the microstructural stability, especially in steels and high-entropy alloys containing magnetic elements. These magnetic interactions also control the defects behavior w…
-
UKAEA-CCFE-PR(25)3082025
-
UKAEA-CCFE-PR(25)3062025
Spinodal phase separation in SMART (Self-passivating Metal Alloys with Reduced Thermo-oxidation) materials based on binary W-Cr with alloying elements Y and Zr is systematically investigated by a combination of Density Functional Theory with Cluster Expansion Hamiltonian and large-scale Monte Carlo simulations with thermodynamic integration. Compar…
-
UKAEA-CCFE-PR(24)2502023
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission & fusion reactors, space applications, etc.), design, prediction and control of advanced materials beyond current material designs become paramount. Here, through a combined experimental and simulation methodol…
-
UKAEA-CCFE-PR(24)2492023
Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems an…
-
UKAEA-CCFE-PR(24)2422022
Spinodal phase separation in SMART materials based on binary W-Cr with alloying 1 elements Y and Zr is systematically investigated by a combination of Density Functional Theory with Cluster Expansion Hamiltonian and large-scale Monte Carlo simulations with thermodynamic integration. Comparing alloying of Zr with those from Y, it is shown that there…
-
UKAEA-CCFE-PR(23)1162022
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
-
UKAEA-CCFE-PR(23)1102022
The realisation of fusion energy depends on the development of advanced materials for challenging environments. Rapid screening of prototype alloys using magnetron sputtering and high throughput characterisation is currently being applied to candidate W alloys with improved mechanical performance, reduced activation and tolerance to damage from neu…
Showing 1 - 10 of 37 UKAEA Paper Results