Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study
نویسندگان
چکیده
Zirconium alloys are subjected to a fast neutron flux in nuclear reactors, inducing the creation of large number point defects, both vacancy and self-interstitial. These defects then diffuse can be trapped by their different sinks or cluster form larger such as interstitial clusters. In this work, trapping capability small-vacancy clusters (two/three vacancies, V2/V3) α-Zr doped with alloying elements (Sn, Fe, Cr, Nb) has been investigated first-principle calculations. Calculation results show that for supercells containing 142-zirconium atoms two-vacancy cluster, Sn Nb second vacant site (V2) Cr first (V1) more easily two respectively. However, sites captured vacancies Fe inside due similar value Fermi level. For 141-zirconium three-vacancy element third (V’3), (V’1), (V’2) three
منابع مشابه
A STUDY OF SMALL VACANCY CLUSTERS IN IRON USING MANY BODY POTENTIAL
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چکیده ندارد.
15 صفحه اولa study of small vacancy clusters in iron using many body potential
computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the finnis sinclair many body potential. the results are compared with earlier pair potential calculations. the many body potential is found to be quite successful in simulating vacancy clusters
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ژورنال
عنوان ژورنال: Crystals
سال: 2022
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst12070997