Physics of Metals and Metallography, volume 124, issue 8, pages 801-806

Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion

Publication type: Journal Article
Publication date: 2023-08-01
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Impact factor: 1.2
ISSN: 0031918X, 15556190
Materials Chemistry
Condensed Matter Physics
Abstract
Symmetric and three asymmetric Σ5 $$\left\langle {001} \right\rangle $$ tilt grain boundaries in niobium were studied by computer-aided modeling methods. The structure and energy of considered boundaries and the formation energy of point defects in them were calculated by molecular static modeling. The dependences of the formation energy of point defects on the distance from the plane of grain boundary were analyzed. The grain-boundary self-diffusion coefficients were calculated for the considered boundaries by the molecular dynamics method.
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Stupak M. E., Urazaliev M. G., Popov V. Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion // Physics of Metals and Metallography. 2023. Vol. 124. No. 8. pp. 801-806.
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Stupak M. E., Urazaliev M. G., Popov V. Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion // Physics of Metals and Metallography. 2023. Vol. 124. No. 8. pp. 801-806.
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TY - JOUR
DO - 10.1134/s0031918x23601105
UR - https://doi.org/10.1134%2Fs0031918x23601105
TI - Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion
T2 - Physics of Metals and Metallography
AU - Stupak, M E
AU - Urazaliev, M G
AU - Popov, V.V.
PY - 2023
DA - 2023/08/01 00:00:00
PB - Pleiades Publishing
SP - 801-806
IS - 8
VL - 124
SN - 0031-918X
SN - 1555-6190
ER -
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@article{2023_Stupak,
author = {M E Stupak and M G Urazaliev and V.V. Popov},
title = {Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion},
journal = {Physics of Metals and Metallography},
year = {2023},
volume = {124},
publisher = {Pleiades Publishing},
month = {aug},
url = {https://doi.org/10.1134%2Fs0031918x23601105},
number = {8},
pages = {801--806},
doi = {10.1134/s0031918x23601105}
}
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Stupak, M. E., et al. “Atomistic Modeling of Symmetric and Asymmetric Σ5 $$\left\langle {{\text{001}}} \right\rangle $$ Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion.” Physics of Metals and Metallography, vol. 124, no. 8, Aug. 2023, pp. 801-806. https://doi.org/10.1134%2Fs0031918x23601105.
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