S. Von Tiedemann D Collins M. Gilbert I. Kodeli
Predictions of material activity in commercial fusion conditions predominantly rely on computational methods, due to a lack of data on long-term e ects of high-energy neutron irradiation on structural steels. Consequently, this could result in a bias due to uncertainties in nu…
Preprint PublishedJ. B. J. Chapman P. -W. Ma
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors representing a mix of local configuration and magnetic environments. It reproduces the cohesive energy of BCC …
PreprintChris Hardie Rhys Thomas Yang Liu Philipp Frankel Fionn Dunne
Classical crystal plasticity formulation based on dislocation slip was extended to include the mechanisms of dislocation channelling, with associated strain softening which is observed in many alloys post irradiation. The performance of the model was evaluated against experimental data on Zircaloy-4, which included engineering stress-strain respons…
Preprint PublishedO. 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…
PreprintArunodaya Bhattacharya Steven J Zinkle Jean Henry Samara M Levine Philip D Edmondson MarkRGilbert Hiroyasu Tanigawa Charles E Kessel
Reduced activation ferritic martensitic (RAFM) and oxide dispersion strengthened (ODS) steels are the most promising candidates for fusion first-wall/blanket (FW/B) structures. The performance of these steels will deteriorate during service due to neutron damage and transmutation-induced gases, such as helium/hydrogen, at elevated operating tempera…
Preprint PublishedSehila M. Gonzalez de Vicente Nicholas A. Smith Laila El-Guebaly Sergio Ciattaglia Luigi Di Pace Mark Gilbert Robert Mandoki Sandrine Rosanvallon Youji Someya Kenji Tobita David Torcy
In the absence of official standards and guidelines for nuclear fusion plants, fusion designers adopted, as far as possible, well-established standards for fission-based nuclear power plants (NPPs). This often implies interpretation and/or extrapolation, due to differences in structures, systems and components, materials, safety mitigation systems,…
Preprint PublishedS. L. Dudarev P. Liu D. A. Andersson C. R. Stanek T. Ozaki C. Franchini
Unraveling the complexity of non-collinear magnetism in materials with strongly correlated electrons is a considerable task that requires developing and applying state of the art theories and computational methods. Using the Coury model Hamiltonian, which includes spin and orbital degrees of freedom and generalizes the collinear Stoner Hamiltonian,…
PreprintMia Maric Rhys Thomas Tamas Ungar Gyula Zilahi Callum Hunt David Lunt Jack Donoghue Kieran Lynch Philipp Frankel Pierre Barberis Florent Bourlier Michael Preuss Pratheek Shanthraj
Hydride precipitation and reorientation has the potential to embrittle zirconium alloys. This study aims to better understand the influence of the Zr microstructure on hydride precipitation and reorientation. Specifically, the crystallography, phase stability and morphology of hydride precipitation was correlated to microstructural variations due t…
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