Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Lafaye, Paul; Toffolon-Masclet, Caroline; Crivello, Jean-Claude; Joubert, Jean-Marc

doi:10.1016/j.jnucmat.2020.152692

Cited by 11 publications

(3 citation statements)

References 59 publications

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“…This is a novel and more accurate way of addressing the interaction parameters in the Calphad method. Indeed, the use of interaction parameters often meets the need to reproduce phase equilibrium data 39,40 whereas we show in this study that they should also be regarded as a tool allowing to correctly describe the thermodynamic behaviour of solid solution when simplified SL models are used.…”

Section: Resultsmentioning

confidence: 94%

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Investigating the Al/Si mixed site occupancy in the β-AlFeSi phase

Lafaye

Jofre

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 94%

“…Numerous studies have been conducted using the CEF, and the reader interested in further explanation is referred to our previous work using this methodology. 39,40…”

Section: Thermodynamic Modellingmentioning

confidence: 99%

Investigating the Al/Si mixed site occupancy in the β-AlFeSi phase

Lafaye

Jofre

et al. 2023

Phys. Chem. Chem. Phys.

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“…There are numerous applications of the SQS and cBΩ model methodologies in the literature [64][65][66][67][68][69][70][71][72][73][74][75][76][77][78][79][80][81][82][83]. This is driven by the introduction of new material systems and the requirement for easy and inexpensive screening in an effort to lead to application as soon as possible.…”

Section: Advanced Materials For Energy Applicationsmentioning

confidence: 99%

Modelling the Defect Processes of Materials for Energy Applications

et al. 2022

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The technological requirement for ever more efficient materials for the energy and electronics sectors has led to the consideration of numerous compositionally and structurally complicated systems. These systems include solid solutions that are difficult to model using electronic structure calculations because of the numerous possibilities in the arrangement of atoms in supercells. The plethora of such possible arrangements leads to extensive and large numbers of potential supercells, and this renders the investigation of defect properties practically intractable. We consider recent advances in oxide interfaces where studies have demonstrated that it is feasible to tune their defect processes effectively. In this review, we aim to contribute to the ongoing discussion in the community on simple, efficient and tractable ways to realise research in solid solutions and oxide interfaces. The review considers the foundations of relevant thermodynamic models to extract point defect parameters and the special quasirandom structures method to model the supercell of solid solutions. Examples of previous work are given to highlight these methodologies. The review concludes with future directions, systems to be considered and a brief assessment of the relevant methodologies.

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