Strongly non-Arrhenius self-interstitial diffusion in vanadium

Luis A. Zepeda-Ruiz; Jörg Rottler; Seungwu Han; Graeme J. Ackland; Roberto Car; David J. Srolovitz

doi:10.1103/PhysRevB.70.060102

Strongly non-Arrhenius self-interstitial diffusion in vanadium

Luis A. Zepeda-Ruiz, Jörg Rottler, Seungwu Han, Graeme J. Ackland, Roberto Car, David J. Srolovitz

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Abstract

We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular-dynamics simulations. The 〈111〉-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other 〈111〉 directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T < 600 K, this behavior arises from temperature-dependent correlations. At T > 600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.

Original language	English (US)
Article number	060102
Pages (from-to)	060102-1-060102-4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	70
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevB.70.060102
State	Published - Aug 2004

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.70.060102

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title = "Strongly non-Arrhenius self-interstitial diffusion in vanadium",

abstract = "We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular-dynamics simulations. The 〈111〉-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other 〈111〉 directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T < 600 K, this behavior arises from temperature-dependent correlations. At T > 600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.",

author = "Zepeda-Ruiz, {Luis A.} and J{\"o}rg Rottler and Seungwu Han and Ackland, {Graeme J.} and Roberto Car and Srolovitz, {David J.}",

note = "Funding Information: We thank A. F. Voter, B. D. Wirth, G. H. Gilmer, and J. A. Caro for useful discussions. This work was performed under the auspices of the U. S. Department of Energy, Office of Fusion Enery Sciences (Contract No. DE-FG02-01ER54628) and Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.",

year = "2004",

month = aug,

doi = "10.1103/PhysRevB.70.060102",

language = "English (US)",

volume = "70",

pages = "060102--1--060102--4",

journal = "Physical Review B - Condensed Matter and Materials Physics",

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AU - Zepeda-Ruiz, Luis A.

AU - Rottler, Jörg

AU - Han, Seungwu

AU - Ackland, Graeme J.

AU - Car, Roberto

AU - Srolovitz, David J.

N1 - Funding Information: We thank A. F. Voter, B. D. Wirth, G. H. Gilmer, and J. A. Caro for useful discussions. This work was performed under the auspices of the U. S. Department of Energy, Office of Fusion Enery Sciences (Contract No. DE-FG02-01ER54628) and Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.

PY - 2004/8

Y1 - 2004/8

N2 - We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular-dynamics simulations. The 〈111〉-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other 〈111〉 directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T < 600 K, this behavior arises from temperature-dependent correlations. At T > 600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.

AB - We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular-dynamics simulations. The 〈111〉-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other 〈111〉 directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T < 600 K, this behavior arises from temperature-dependent correlations. At T > 600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T.

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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ER -

Strongly non-Arrhenius self-interstitial diffusion in vanadium

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