1. Development of a solute and defect concentration dependant Ising model for the study of transmutation induced segregation in neutron irradiated W-(Re, Os) systems
- Author
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Matthew J. Lloyd, L Messina, Enrique Martínez, Duc Nguyen-Manh, University of Oxford, Culham Science Centre [Abingdon], Clemson University, Laboratoire de Modélisation Multi-échelles des Combustibles (LM2C), Service d'Etudes de Simulation du Comportement du combustibles (SESC), Département d'Etudes des Combustibles (DEC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Département d'Etudes des Combustibles (DEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), and European Project: 633053,H2020,EURATOM-Adhoc-2014-20,EUROfusion(2014)
- Subjects
Materials science ,Nuclear transmutation ,Precipitation (chemistry) ,Binding energy ,Condensed Matter Physics ,Enthalpy of mixing ,01 natural sciences ,Transmutation Induced Segregation ,010305 fluids & plasmas ,Condensed Matter::Materials Science ,Ising Model ,Chemical physics ,Vacancy defect ,0103 physical sciences ,Physics::Atomic and Molecular Clusters ,[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] ,Atomistic Monte Carlo ,General Materials Science ,Ising model ,Neutron ,Density functional theory ,010306 general physics ,Density Functional Theory ,Tungsten Rhenium Osmium Alloys - Abstract
In this study, radiation-induced precipitation of transmutation products is addressed via the development of a new solute and vacancy concentration dependant Ising model for the W–Re–Os system. This new model includes interactions between both Os and Re atoms with vacancies, thus facilitating more representative simulations of transmutation in fusion reactor components. Local solute concentration dependencies are introduced for the W–Re, W–Os and Re–Os pair interactions. The model correctly accounts for the repulsion between small clusters of vacancies and the attraction between larger clusters/voids, via the introduction of local vacancy concentration dependant interaction coefficients between pairs of atoms and vacancies. To parameterise the pair interactions between atoms and/or vacancies, the enthalpy of mixing, ΔH mix, for various configurations and solute/defect concentrations, was calculated using density functional theory, within 6 binary systems: W–Re, W–Os, Re–Os, W–vacancy, Re–vacancy and Os–vacancy. The new energy model was implemented into the SPPARKS Monte Carlo code, and successfully used to predict the formation of voids decorated with Re and Os solute atoms. Analysis suggests that there is a strong thermodynamic tendency for Os to bind to these voids with a comparatively weaker binding from Re atoms. The binding energies of various solute/vacancy clusters were calculated and showed that Re and Os solute atoms tend to stabilise small clusters of vacancies, increasing the attractive binding energy between the constituents.
- Published
- 2021