Atomistic Modeling of Symmetric and Asymmetric Σ5 (001) Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion

被引：0

作者：

Stupak, M. E. ^{[1
]}

Urazaliev, M. G. ^{[1
]}

Popov, V. V. ^{[1
]}

机构：

[1] Russian Acad Sci, Mikheev Inst Met Phys, Ural Branch, Ekaterinburg 620108, Russia

来源：

PHYSICS OF METALS AND METALLOGRAPHY | 2023年 / 124卷 / 08期

关键词：

grain boundaries; molecular statics; molecular dynamics; point defects; grain-boundary self-diffusion; DYNAMICS; COPPER; NI;

D O I：

10.1134/S0031918X23601105

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

Symmetric and three asymmetric Sigma 5 (001) 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.

引用

页码：801 / 806

页数：6

共 45 条

[21] ON THE USE OF THE ENERGY-MISORIENTATION RELATIONSHIP OF GRAIN-BOUNDARIES IN MODELING GRAIN-BOUNDARY DEFECTS AND PROPERTIES
SUTTON, AP
VITEK, V
SCRIPTA METALLURGICA, 1980, 14 (05): : 563 - 567
[22] Effect of irradiation and irradiation defects on the mobility of Σ5 symmetric tilt grain boundaries in iron: An atomistic study
Wang, X. Y.
Gao, N.
Xu, B.
Wang, Y. N.
Shu, G. G.
Li, C. L.
Liu, W.
JOURNAL OF NUCLEAR MATERIALS, 2018, 510 : 568 - 574
[23] Micromechanism of deformation-stimulated grain-boundary self-diffusion .2. Influence of lattice dislocations in grain boundaries on diffusional properties of grain boundaries
Chuvildeyev, VN
FIZIKA METALLOV I METALLOVEDENIE, 1996, 81 (06): : 5 - 13
[24] THEORETICAL CALCULATIONS OF THE STRUCTURE AND ENERGY OF THE SIGMA=5 TILT GRAIN-BOUNDARY IN SILICON
KOHYAMA, M
YAMAMOTO, R
EBATA, Y
KINOSHITA, M
TRANSACTIONS OF THE IRON AND STEEL INSTITUTE OF JAPAN, 1988, 28 (10) : 836 - 841
[25] DIFFUSION INDUCED GRAIN-BOUNDARY MIGRATION OF SYMMETRICAL AND ASYMMETRIC (011) (011) TILT BOUNDARIES DURING THE DIFFUSION OF ZN INTO CU
SCHMELZLE, R
GIAKUPIAN, B
MUSCHIK, T
GUST, W
FOURNELLE, RA
ACTA METALLURGICA ET MATERIALIA, 1992, 40 (05): : 997 - 1007
[26] Activation energy of self-diffusion along symmetric tilt grain boundaries ⟨111⟩ in the Ni3Al intermetallic compound
Kharina, E. G.
Starostenkov, M. D.
Poletaev, G. M.
Rakitin, R. Yu.
PHYSICS OF THE SOLID STATE, 2011, 53 (05) : 1043 - 1046
[27] Activation energy of self-diffusion along symmetric tilt grain boundaries 〈111〉 in the Ni3Al intermetallic compound
E. G. Kharina
M. D. Starostenkov
G. M. Poletaev
R. Yu. Rakitin
Physics of the Solid State, 2011, 53
[28] Study of grain-boundary diffusion of Au in copper within Σ5 misorientation range in the context of structure of grain boundaries
Budke, E
Herzig, C
Prokofjev, S
Shvindlerman, L
DEFECT AND DIFFUSION FORUM, 1998, 156 : 21 - 33
[29] Effect of Σ5(210)[001] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations
Xu, Chao
Ji, Yanjun
Gao, Haikuo
Guo, Ruichao
Gu, Qianqian
Hu, Wangyu
COMPUTATIONAL MATERIALS SCIENCE, 2024, 233
[30] Micromechanisms of deformation-stimulated grain-boundary self-diffusion .1. Influence of superfluous free volume on free energy and diffusional parameters of grain boundaries
Chuvildyayev, VN
FIZIKA METALLOV I METALLOVEDENIE, 1996, 81 (05): : 5 - 13

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