Structure and bonding properties of y doped Σ37 grain boundary in alumina

Ya Bin Wang; Gang Zhang; Ming Jie Liu; Xiang Long Chen; Jun Chen

doi:10.1088/1674-1056/18/3/057

Structure and bonding properties of y doped Σ37 grain boundary in alumina

Ya Bin Wang, Gang Zhang, Ming Jie Liu, Xiang Long Chen, Jun Chen^*

^*Corresponding author for this work

School of Mechatronical Engineering

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The microscopic structures and the bonding properties of Y-doped and undoped (018)/[041]/180° (Σ37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired. Electronic structures, potential distributions, bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated. Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p, 3d) with O(2s). Meanwhile, dopant Y also causes a change in potential distribution in the grain boundary region, thereby further affecting the transport property of ceramic alumina.

Original language	English
Pages (from-to)	1181-1187
Number of pages	7
Journal	Chinese Physics B
Volume	18
Issue number	3
DOIs	https://doi.org/10.1088/1674-1056/18/3/057
Publication status	Published - 2009

Keywords

Ab initio method
Alumina
Grain boundary
Y doping

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10.1088/1674-1056/18/3/057

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title = "Structure and bonding properties of y doped Σ37 grain boundary in alumina",

abstract = "The microscopic structures and the bonding properties of Y-doped and undoped (018)/[041]/180° (Σ37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired. Electronic structures, potential distributions, bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated. Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p, 3d) with O(2s). Meanwhile, dopant Y also causes a change in potential distribution in the grain boundary region, thereby further affecting the transport property of ceramic alumina.",

keywords = "Ab initio method, Alumina, Grain boundary, Y doping",

author = "Wang, {Ya Bin} and Gang Zhang and Liu, {Ming Jie} and Chen, {Xiang Long} and Jun Chen",

year = "2009",

doi = "10.1088/1674-1056/18/3/057",

language = "English",

volume = "18",

pages = "1181--1187",

journal = "Chinese Physics B",

issn = "1674-1056",

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TY - JOUR

T1 - Structure and bonding properties of y doped Σ37 grain boundary in alumina

AU - Wang, Ya Bin

AU - Zhang, Gang

AU - Liu, Ming Jie

AU - Chen, Xiang Long

AU - Chen, Jun

PY - 2009

Y1 - 2009

N2 - The microscopic structures and the bonding properties of Y-doped and undoped (018)/[041]/180° (Σ37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired. Electronic structures, potential distributions, bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated. Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p, 3d) with O(2s). Meanwhile, dopant Y also causes a change in potential distribution in the grain boundary region, thereby further affecting the transport property of ceramic alumina.

AB - The microscopic structures and the bonding properties of Y-doped and undoped (018)/[041]/180° (Σ37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired. Electronic structures, potential distributions, bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated. Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p, 3d) with O(2s). Meanwhile, dopant Y also causes a change in potential distribution in the grain boundary region, thereby further affecting the transport property of ceramic alumina.

KW - Ab initio method

KW - Alumina

KW - Grain boundary

KW - Y doping

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U2 - 10.1088/1674-1056/18/3/057

DO - 10.1088/1674-1056/18/3/057

M3 - Article

AN - SCOPUS:67650735944

SN - 1674-1056

VL - 18

SP - 1181

EP - 1187

JO - Chinese Physics B

JF - Chinese Physics B

IS - 3

ER -

Structure and bonding properties of y doped Σ37 grain boundary in alumina

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