O. El Atwani H.T. Vo M. Tunes C. Lee A. Alvarado N. Krienke J. Poplawsky A.A. Kohnert J. Gigax W.-Y. Chen M. Li Y. Wang J.S. Wróbel Duc Nguyen-Manh J.K.S. Baldwin U. Tukac E. Aydogan S. Fensin E. Martinez
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, etc), design, prediction and control of advanced materials beyond current material designs become a paramount goal. Here, though a combined experimental and simula…
PreprintAndrew M. Alvarado Hi Vo Tin Jan S. Wr´obel Damian Sobieraj Duc Nguyen-Manh Saryu Jindal Fensin Enrique Martinez Osman El-Atwani
We present a Density Functional Theory-based cluster expansion model to predict the configurational energy of a multicomponent W-Ta-Cr-V-Hf quinary alloy. Coupled with Monte Carlo simulations we show that the model reproduces experimental observations. We analyze the thermodynamic properties of the W.31Ta.34Cr.05V.27Hf.03 system and observe two ph…
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 PurchaseDamian 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 PublishedDaniel R. Mason Duc Nguyen-Manh Mihai-Cosmin Marinica Rebecca Alexander Sergei L. Dudarev
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, there are many studies concerning the relative energies of possible defect structures, and empirical potentials are commonly fitted to or evaluated with respect to these en…
Preprint PublishedMatthew J. Lloyd Robert G. Abernethy Mark R. Gilbert Ian Griffiths Paul A. J. Bagot Duc Nguyen-Manh Michael P. Moody David E. J. Armstrong
High temperature, neutron irradiated single crystal tungsten, with a post irradiation composition of W-1.20±0.11at.%Re-0.11±0.05at.%Os-0.03±0.01at.%Ta was characterised using a combination of Atom Probe Tomography (APT) and Scanning Transmission Electron Microscopy (STEM). APT showed that within nanoscale clusters of Re/Os, the atomic density wa…
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