Equilibrium distribution of point defects in Fe-Y-O as a typical representative of nanocluster-strengthened alloys

Samolyuk, German D.; Osetskiy, Yury N.

doi:10.1016/j.jnucmat.2021.152875

Title: Equilibrium distribution of point defects in Fe-Y-O as a typical representative of nanocluster-strengthened alloys

Journal Article · Fri Feb 12 00:00:00 EST 2021 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2021.152875· OSTI ID:1797683

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

The statistical mechanic approach has been used to estimate the equilibrium defect distribution in a multiphase system by minimizing its free energy using microstructural characteristics and a finite set of defects obtained by first-principles calculations. Recently the approach was extended to take in consideration defects at the interface of the precipitate and matrix. Herein we apply the developed approach to the investigation of the stability of bcc Fe containing yttria, Y₂O₃, nanoclusters as a prototype of nanostructured ferritic alloys. It has been obtained that (100)Fe-O interface is unstable with respect to vacancies production. In a contrast to (100)Fe-O interface, the so called Klim interface is stable, i.e. local vacancy concentration at this interface at 600 K is below 10^-12. It has been demonstrated that due to large defect formation energies the ODS particles are extremely stable and the main defect corresponds to Fe atoms substitute Y in Y₂O₃ precipitate. Moreover, under thermodynamic equilibrium condition, the preexist vacancies in bulk Fe do not accumulate oxygen atom. The later observation not necessarily forbid the existence of a large amount of preexisting Fe vacancy - oxygen atom clusters at the initial stages of alloy formation far from equilibrium.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1797683

Alternate ID(s):: OSTI ID: 1818617

Journal Information:: Journal of Nuclear Materials, Vol. 549, Issue 1; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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