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Dive into the research topics where Yury N. Osetsky is active.

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Featured researches published by Yury N. Osetsky.


Philosophical Magazine Letters | 2013

Self-interstitial configurations in hcp Zr: a first principles analysis

German Samolyuk; Stanislav I Golubov; Yury N. Osetsky; Roger E. Stoller

The alignment of vacancy loops and voids along basal planes observed in irradiated Zr and Zr alloys requires anisotropic point-defect transport with a dominant contribution along the basal plane. For neutron irradiation, this can be explained by one-dimensional mobility of self-interstitial atom (SIA) clusters, but experiments with electron irradiation indicate unambiguously that even single SIA should exhibit anisotropic diffusion. No experimental information is available on SIA properties in Zr and the previous ab initio calculations did not provide any evidence of anisotropic diffusion mechanisms. An extensive investigation of SIAs in Zr has been performed from first principles using two different codes. It was demonstrated that the simulation cell size, type of pseudopotential, exchange-correlation functional and the c/a ratio are crucially important for determining the properties of interstitials in hcp Zr. The most stable SIA configurations lie in the basal plane, which should lead to SIA diffusion mainly along basal planes.


Fusion Science and Technology | 2017

Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles

German Samolyuk; Yury N. Osetsky; Roger E. Stoller

Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this work we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 × 6 × 6 (432 lattice sites) enough to consider a microvoid of up to six vacancies with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. According to the results of the calculations, the H2 molecule is unstable in clusters containing six or fewer vacancies.


Physical Review Letters | 2013

Solving the puzzle of interstitial loop formation in bcc Iron.

Haixuan Xu; Roger E. Stoller; Yury N. Osetsky; Dmitry Terentyev


Physical Review B | 2011

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

Haixuan Xu; Yury N. Osetsky; Roger E. Stoller


Acta Materialia | 2014

Analysis of the anisotropy of point defect diffusion in hcp Zr

German Samolyuk; Alexander V. Barashev; Stanislav I Golubov; Yury N. Osetsky; Roger E. Stoller


Acta Materialia | 2013

Cr segregation on dislocation loops enhances hardening in ferritic Fe–Cr alloys

D. Terentyev; F. Bergner; Yury N. Osetsky


Journal of Nuclear Materials | 2011

Molecular dynamics study of influence of vacancy types defects on thermal conductivity of β-SiC

German Samolyuk; Stanislav I Golubov; Yury N. Osetsky; Roger E. Stoller


Journal of Nuclear Materials | 2013

Cascade defect evolution processes: Comparison of atomistic methods

Haixuan Xu; Roger E. Stoller; Yury N. Osetsky


Journal of Nuclear Materials | 2012

Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

Haixuan Xu; Yury N. Osetsky; Roger E. Stoller


Physical Review B | 2007

Absorbing boundary conditions for molecular dynamics and multiscale modeling

Sirish Namilae; D. M. C. Nicholson; Phani Kumar V. V. Nukala; Carrie Y. Gao; Yury N. Osetsky; David J. Keffer

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Roger E. Stoller

Oak Ridge National Laboratory

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German Samolyuk

Oak Ridge National Laboratory

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Haixuan Xu

University of Tennessee

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Stanislav I Golubov

Oak Ridge National Laboratory

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A. Serra

Polytechnic University of Catalonia

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N. Anento

Polytechnic University of Catalonia

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Alexander V. Barashev

Oak Ridge National Laboratory

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D. M. C. Nicholson

Oak Ridge National Laboratory

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D. Nicholson

University of North Carolina at Asheville

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