Molecular dynamics study of the threshold displacement energy in vanadium

L. A. Zepeda-Ruiz; S. Han; D. J. Srolovitz; Roberto Car; B. D. Wirth

doi:10.1103/PhysRevB.67.134114

Molecular dynamics study of the threshold displacement energy in vanadium

L. A. Zepeda-Ruiz, S. Han, D. J. Srolovitz, Roberto Car, B. D. Wirth

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33 Scopus citations

Abstract

The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells.

Original language	English (US)
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	67
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.67.134114
State	Published - Apr 28 2003

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.67.134114

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abstract = "The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells.",

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AU - Zepeda-Ruiz, L. A.

AU - Han, S.

AU - Srolovitz, D. J.

AU - Car, Roberto

AU - Wirth, B. D.

PY - 2003/4/28

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N2 - The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells.

AB - The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells.

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JF - Physical Review B - Condensed Matter and Materials Physics

IS - 13

ER -

Molecular dynamics study of the threshold displacement energy in vanadium

Abstract

All Science Journal Classification (ASJC) codes

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