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…