UKAEA Papers

"Co-segregation of Y and Zr in SMART materials: Prediction from first-principles modelling at finite temperature"

• Damian Sobieraj
• Jan S. Wróbel
• Mark R. Gilbert
• Andrey Litnovsky
• Krzysztof J. Kurzydłowski
• Duc Nguyen-Manh

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…

"Radiation-induced precipitation of chromium in Fe-Cr alloys containing C and N impurities: First-principles modelling and experimental observations"

• Mark Fedorov
• Jan S. Wróbel
• Andrew J. London
• Krzysztof J. Kurzydłowski
• Chu-Chun Fu
• Tonči Tadić
• Sergei L. Dudarev
• Duc Nguyen-Manh

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 …

"Composition stability of single phase in Cr-Fe–Mn-Ni alloys at high temperature: First-principles prediction and experimental validation"

• Mark Fedorov
• Jan Wrobel
• Witold Chromińskia
• Grzegorz Cieślak
• Magdalena Płocińska
• Krzysztof J. Kurzydłowski
• Duc Nguyen-Manh

"Composition stability and Cr-rich phase formation in W-Cr-Y and W-Cr-Ti Smart Alloys"

• Damian Sobieraj
• Jan S. Wróbel
• Mark R. Gilbert
• Andrey Litnovsky
• Felix Klein
• Krzysztof J. Kurzydłowski
• Duc Nguyen-Manh

W-Cr-Y smart alloys are potential material candidates for plasma facing components due to their protective behaviour during the loss-of-coolant accident (LOCA), while maintaining beneficial properties of W during the normal operation of the fusion power plant. During plasma exposure the lighter alloying elements are preferentially sputtered at t…

"Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modelling"

• Mark 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…

"Phase stability, point defects, and elastic properties of W-V and W-Ta alloys"

• M. Muzyk
• D. Nguyen-Manh
• K. J. Kurzydlowski
• N. L. Baluc
• S. L. Dudarev

The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. The alloys are characterized by the negative enthalpy of mixing across the entire composition range. Complex intermetallic compounds are predicted by ab i…