Segregation to the grain boundaries in YSZ bicrystals: A Molecular Dynamics study

被引：23

作者：

Gonzalez-Romero, Robert L. ^{[1
]}

Melendez, Juan J. ^{[2
]}

Gomez-Garcia, D. ^{[3
]}

Cumbrera, F. L. ^{[1
]}

Dominguez-Rodriguez, A. ^{[1
]}

机构：

[1] Univ Seville, Dept Fis Mat Condensada, E-41012 Seville, Spain

[2] Univ Extremadura, Dept Fis, Badajoz 06006, Spain

[3] Univ Seville, CSIC, Dept Fis Mat Condensada ICMSE, Seville 41012, Spain

来源：

SOLID STATE IONICS | 2013年 / 237卷

关键词：

YSZ; Segregation; Grain boundaries; Molecular dynamics; YTTRIA-STABILIZED ZIRCONIA; X-RAY-DIFFRACTION; OXYGEN DIFFUSION; TETRAGONAL ZIRCONIA; DOPED ZIRCONIA; CUBIC-ZIRCONIA; ATOMISTIC SIMULATIONS; ELEVATED-TEMPERATURES; SURFACE SEGREGATION; OXIDE ELECTROLYTES;

D O I：

10.1016/j.ssi.2013.02.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A Molecular Dynamics study about the segregation of yttrium at 1500 K to a Sigma 5 grain boundary in 8 mol% YSZ has been performed. Segregation has been induced by explicitly taking into account the excess energy associated to the elastic misfit effect for yttrium cations located nearby the grain boundary planes. After an initial transient, a steady regime is reached, in which the number of yttrium cations does not increase with time. Accumulation of yttrium cations is accompanied by that of zirconium ones and oxygen vacancies at some distance of the grain boundary planes. The changes in the radial distribution functions for different ionic pairs are discussed, as also the effect of segregation on oxygen diffusion along the grain boundaries and in volume. Finally, the possibility that segregated yttrium located at available free sites at the grain boundaries is pointed out. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：8 / 15

页数：8

共 50 条

[1] A Molecular Dynamics study of grain boundaries in YSZ: Structure, energetics and diffusion of oxygen
Gonzalez-Romero, Robert L.
Melendez, Juan J.
Gomez-Garcia, Diego
Cumbrera, Francisco L.
Dominguez-Rodriguez, Arturo
SOLID STATE IONICS, 2012, 219 : 1 - 10
[2] Embrittlement of grain boundaries in Cu bicrystals induced by Bi segregation
Monzen, Ryoichi
Okamoto, Tomohiro
Kuze, Takuya
Miura, Hiromi
Zairyo/Journal of the Society of Materials Science, Japan, 1999, 48 (04): : 398 - 402
[3] Grain Boundary Sliding along Special Asymmetric Grain Boundaries in the Al Bicrystals: Atomistic Molecular Dynamics Simulation
L. E. Kar’kina
I. N. Kar’kin
Yu. N. Gornostyrev
Physics of Metals and Metallography, 2021, 122 : 1103 - 1111
[4] Grain Boundary Sliding along Special Asymmetric Grain Boundaries in the Al Bicrystals: Atomistic Molecular Dynamics Simulation
Kar'kina, L. E.
Kar'kin, I. N.
Gornostyrev, Yu. N.
PHYSICS OF METALS AND METALLOGRAPHY, 2021, 122 (11): : 1103 - 1111
[5] Atomic structure and segregation of [110] symmetric tilt grain boundaries in cubic zirconia bicrystals
Shibata, N
Yamamoto, T
Ikuhara, Y
Sakuma, T
PRICM 4: FORTH PACIFIC RIM INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS AND PROCESSING, VOLS I AND II, 2001, : 679 - 682
[6] The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation
Zhang, Liang
Lu, Cheng
Tieu, Kiet
Zhao, Xing
Pei, Linqing
NANOSCALE, 2015, 7 (16) : 7224 - 7233
[7] ELECTRON MICROSCOPE STUDY OF GRAIN BOUNDARIES IN ORIENTED BICRYSTALS OF ALUMINIUM
LEVY, J
GOUX, C
MEMOIRES SCIENTIFIQUES DE LA REVUE DE METALLURGIE, 1967, 64 (7-8): : 663 - &
[8] THE EFFECTS OF HYDROGEN AND SEGREGATION ON FATIGUE CRACK NUCLEATION AT DEFINED GRAIN-BOUNDARIES IN NICKEL BICRYSTALS
VEHOFF, H
LAIRD, C
DUQUETTE, DJ
ACTA METALLURGICA, 1987, 35 (12): : 2877 - 2886
[9] Yttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZ
Gonzalez-Romero, Robert L.
Melendez, Juan J.
JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 622 : 708 - 713
[10] Molecular dynamics study of grain boundaries and triple junctions in ice
Yagasaki, Takuma
Matsumoto, Masakazu
Tanaka, Hideki
JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (12):

← 1 2 3 4 5 →