Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods
نویسندگان
چکیده
The use of predictive models to examine defect production and migration in metallic systems requires a thorough understanding the energetics formation migration. In fully miscible alloys, atomistic properties will all have range values that are heavily dependent on local atomic configurations. this work we used simulation tool Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) investigate impact first nearest neighbor configuration vacancy energies at 0 K γ -U-Zr alloys varying Zr concentrations. randomly generated alloy microstructures were also compared with those produced as special quasi-random structures (SQS) using “mcsqs” code within Alloy Theoretic Automated Toolkit. Results confirmed can significant measured must be considered when characterizing systems. indicated generation method random structure (i.e., via species assignment or enforced randomness) does not result measurable difference average U-Zr
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ژورنال
عنوان ژورنال: Frontiers in Materials
سال: 2021
ISSN: ['2296-8016']
DOI: https://doi.org/10.3389/fmats.2021.692660