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 …
PreprintTay Sparks Duc Nguyen-Manh Pengfei Zheng Jan S. Wróbel Michael Gorley Thomas Connolley Christina Reinhard Yiqiang Wang Biao Cai
Vanadium base alloys represent potentially promising candidate structural materials for use in nuclear fusion reactors due to vanadium’s low activity, high thermal strength, and good swelling resistance. In this work, the mechanical properties of the current frontrunner vanadium base alloy, V-4Cr-4Ti, have been interrogated using in-situ high ene…
Preprint PurchaseIsaac Toda-Caraballo Jan S. Wróbel Duc Nguyen-Manh
In this work, the Universal Equation of States (UES) is revisited and generalised by including ferromagnetic and antiferromagnetic configurations. The energy of a system is calculated by means of three parameters, namely, the energy, volume and corresponding scaling volume (directly related to the bulk modulus) at the local ground state of the corr…
Preprint PublishedDamian 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…
PreprintDamian Sobieraj Jan S. Wróbel Tomasz Rygier Krzysztof J. Kurzydłowski Osman El Atwani Arun Devaraj Enrique Martinez Saez Duc Nguyen-Manh
The development of High-Entropy Alloys (HEAs) focuses on exploring compositional regions in multicomponent systems with all alloy elements in equal or near-equal atomic concentrations. Initially it was based on the main idea that high mixing configurational entropy contributions to the alloy free energy could promote the formation of a single so…
Preprint PublishedJan S. Wrobel Marcin R. Zemla Duc Nguyen-Manh Par Olsson Luca Messina Christophe Domain Tomasz Wejrzanowski Sergei L. Dudarev
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 substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic…
Preprint PublishedAndrey Litnovsky Janina Schmitza Felix Klein Karen De Lannoyea Sophie Weckauf Arkadi Kreter Marcin Rasinski Jan W. Coenen Christian Linsmeier Jesus Gonzalez-Julian Martin Bram Ivan Povstugar Thomas Morgan Duc Nguyen-Manh Mark Gilbert Damjan Sobieraj Jan S. Wróbel
During an accident with loss-of-coolant and air ingress in DEMO, the temperature of tungsten first wall cladding may exceed 1000oC and remain for months leading to tungsten oxidation. The radioactive tungsten oxide can be mobilized to the environment at rates of 10 – 150 kg per hour. Smart tungsten-based alloys are under develop…
Preprint PublishedMark 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…
Preprint PublishedI. Toda-Caraballo Jan S. Wróbel Duc Nguyen-Manh Pablo Pérez P. E. J. Rivera-Díaz-del-Castillo
High Entropy Alloys (HEAs) is a fascinating field of research, with an increasing number of new alloys discovered. This would hardly be conceivable without the aid of materials modeling and the computational alloy design to investigate the immense compositional space. The simplicity of the microstructure achieved contrasts with the enormous complex…
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