Kinetics of self-interstitial migration in bcc and fcc transition metals

Bukkuru, S.; Bhardwaj, Utkarsh; Rao, Kui; Rao, A. Sreenivasa; Warrier, M.; Valsakumar, M. C.

doi:10.1088/2053-1591/aab418

Cited by 12 publications

(7 citation statements)

References 57 publications

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“…For example, in the case of migration of an interstitial atom as a dumbbell, one of the atoms of the pair moves to the lattice node, and the other leaves and forms a new dumbbell pair with the third atom, pushing it out of its node [7,8,21]. The mechanism of migration of an interstitial atom in the <100> dumbbell configuration is the translational displacement of the center of the dumbbell by one interatomic distance and the rotational movement of its axis by 90° (Fig.…”

Section: The Mechanism Of Migration Of a Self-interstitial Atom In Anmentioning

confidence: 99%

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Interaction of impurity atoms of light elements with self-interstitials in fcc metals

et al. 2019

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The interaction of impurity atoms of light elements C, N, O with self-interstitials in fcc metals Ni, Ag and Al was studied by the molecular dynamics method. It is shown that the self-interstitial atom in fcc metals migrates through at least two mechanisms: by the displacement and rotation of the <100> dumbbell and by the crowdion mechanism. The first mechanism is characterized by broken trajectories of atomic displacements, the second-by straight ones along close-packed directions in the crystal. The binding energies of impurity atoms with self-interstitials in Ni, Ag and Al have been calculated. It is shown that impurity atoms are effective "traps" for interstitial atoms that migrate relatively quickly in a crystal. When a self-interstitial atom and an impurity atom interact, the interstitial atom forms a dumbbell configuration with the axis along the <100> direction, and the impurity atom is located in the nearest octahedral pore. To analyze the effect of impurities on the diffusion mobility of interstitial atoms, we calculated the activation energy of migration of the interstitial atom in pure metals and metals containing 10 % of impurity atoms. It was found that the mobility of interstitial atoms is significantly reduced due to the presence of impurities in the metal. At the same time, the contribution of the crowdion mechanism also decreased.

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Section: The Mechanism Of Migration Of a Self-interstitial Atom In Anmentioning

confidence: 99%

“…The activation energy of self-interstitials migration is significantly lower than the migration energy of other point defects [5,6]. The mechanism of self-interstitial migration is ambiguous and even in a pure crystal it has at least two variants: dumbbell and crowdion mechanisms [7,8].…”

Section: Introductionmentioning

confidence: 98%

Interaction of impurity atoms of light elements with self-interstitials in fcc metals

et al. 2019

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“…Механизм миграции с.м.а. неоднозначен и даже в чистом кристалле имеет как минимум два варианта: гантельный и краудионный [7,8].…”

Section: Introductionunclassified

Molecular Dynamics Study of Interaction of Carbon, Nitrogen, and Oxygen Impurity Atoms with Self-Interstitial Atoms in Nickel, Silver and Aluminum

Zorya¹,

Полетаев²

2021

Известия АлтГУ

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The interaction of impurity atoms of carbon, nitrogen, and oxygen with self-interstitial atoms in FCC metals like nickel, silver, and aluminum is studied using the molecular dynamics method. It is found that the self-interstitial atom migration in the crystal lattice follows two mechanisms: dumbbell and crowdion. In this case, the first mechanism that includes one interatomic distance displacement and the rotation of the <001> dumbbell is characterized by broken paths of atomic migration. The second mechanism is described by straight paths along the close-packed directions <011> in the crystal. The binding energies between impurity atoms and selfinterstitial atoms in Ni, Ag, and Al are calculated in the paper. It is shown that impurity atoms are effective “traps” for interstitial atoms that migrate relatively quickly in a crystal. During the interaction of an interstitial and an impurity atom, the interstitial atom forms a dumbbell configuration with an axis along the <001> direction, and the impurity atom is located in the nearest octahedral pore. It is found that the mobility of interstitial atoms is significantly reduced due to the presence of impurities in the metal. The introduction of 10 % impurity atoms leads to a severalfold increase in the migration energy of interstitial atoms. At the same time, the contribution of the crowdion mechanism is noticeably reduced while the dumbbell mechanism contribution is increased.

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“…It is widely known that different types of point defects such as vacancies, interstitials and their complexes, play a very important role in mass transfer in crystals and their contribution largely increases in non-equilibrium conditions caused by external impacts, e.g., plastic deformation, irradiation, heat treatment, etc. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Crowdion is a sort of interstitial atom when an extra atom is positioned in a closepacked atomic row.…”

Section: Introductionmentioning

confidence: 99%

Dynamics and Stability of Subsonic Crowdion Clusters in 2D Morse Crystal

Korznikova

Shepelev

Chetverikov

et al. 2018

J. Exp. Theor. Phys.

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Recently, the concept of supersonic N-crowdions was offered. In molecular dynamics simulations, they can be excited by initial kick of N neighboring atoms located in one close-packed atomic row along this row. In the present study, in 2D Morse crystal, we apply initial kick to M neighboring atoms located in neighboring close-packed atomic rows along these rows. This way, we initiate crowdion clusters called subsonic Mcrowdions. It is well known that static 1-crowdion in 2D Morse lattice is unstable; as a result, the interstitial atom leaves the close-packed atomic row and becomes immobile. However, we show that 1-crowdion moving with sufficiently large subsonic velocity remains in the close-packed atomic row. Crowdion clusters with M equal to or greater than 2 appear to be stable even at rest, with growing M transforming into prismatic dislocation loops. It is important to note that stable subsonic M-crowdions (M > 1) remain mobile and they can carry interstitial atoms over long distances.

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Kinetics of self-interstitial migration in bcc and fcc transition metals

Cited by 12 publications

References 57 publications

Interaction of impurity atoms of light elements with self-interstitials in fcc metals

Interaction of impurity atoms of light elements with self-interstitials in fcc metals

Molecular Dynamics Study of Interaction of Carbon, Nitrogen, and Oxygen Impurity Atoms with Self-Interstitial Atoms in Nickel, Silver and Aluminum

Dynamics and Stability of Subsonic Crowdion Clusters in 2D Morse Crystal

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