Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study

Jia Xiang Shang; Xiao Dan Zhao; Fu He Wang; Chong Yu Wang; Hui Bin Xu

doi:10.1016/j.commatsci.2006.02.010

Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study

Jia Xiang Shang^*
, Xiao Dan Zhao
, Fu He Wang
, Chong Yu Wang
, Hui Bin Xu

^*Corresponding author for this work

School of Materials Science and Engineering

Beihang University
Capital Normal University
Tsinghua University

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

25 Scopus citations

Abstract

The segregation effects of Co and Cr on the bcc Fe ∑ 3 [1 over(1, ̄) 0] (1 1 1) grain boundary cohesion are investigated based on the Rice-Wang thermodynamics model by the first-principles DMol method within the framework of density functional theory. The electronic properties are studied for Co/Fe and Cr/Fe systems. The calculated segregation energy difference between the grain boundary and the corresponding free surface is 0.25 eV for solute Co and -0.43 eV for solute Cr, which indicates that Co could weaken and Cr enhance the grain boundary cohesion in bcc Fe. In these systems the chemical effect induced by Co and Cr play crucial effects, but the geometry effect can be neglected. In addition, an anti-parallel spin island is formed around the central of GB.

Original language	English
Pages (from-to)	217-222
Number of pages	6
Journal	Computational Materials Science
Volume	38
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2006.02.010
State	Published - Nov 2006

Keywords

Alloying elements
First-principles calculations
Grain boundary

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10.1016/j.commatsci.2006.02.010

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title = "Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study",

abstract = "The segregation effects of Co and Cr on the bcc Fe ∑ 3 [1 over(1,{\= }) 0] (1 1 1) grain boundary cohesion are investigated based on the Rice-Wang thermodynamics model by the first-principles DMol method within the framework of density functional theory. The electronic properties are studied for Co/Fe and Cr/Fe systems. The calculated segregation energy difference between the grain boundary and the corresponding free surface is 0.25 eV for solute Co and -0.43 eV for solute Cr, which indicates that Co could weaken and Cr enhance the grain boundary cohesion in bcc Fe. In these systems the chemical effect induced by Co and Cr play crucial effects, but the geometry effect can be neglected. In addition, an anti-parallel spin island is formed around the central of GB.",

keywords = "Alloying elements, First-principles calculations, Grain boundary",

author = "Shang, \{Jia Xiang\} and Zhao, \{Xiao Dan\} and Wang, \{Fu He\} and Wang, \{Chong Yu\} and Xu, \{Hui Bin\}",

year = "2006",

month = nov,

doi = "10.1016/j.commatsci.2006.02.010",

language = "英语",

volume = "38",

pages = "217--222",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "1",

}

TY - JOUR

T1 - Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study

AU - Shang, Jia Xiang

AU - Zhao, Xiao Dan

AU - Wang, Fu He

AU - Wang, Chong Yu

AU - Xu, Hui Bin

PY - 2006/11

Y1 - 2006/11

N2 - The segregation effects of Co and Cr on the bcc Fe ∑ 3 [1 over(1, ̄) 0] (1 1 1) grain boundary cohesion are investigated based on the Rice-Wang thermodynamics model by the first-principles DMol method within the framework of density functional theory. The electronic properties are studied for Co/Fe and Cr/Fe systems. The calculated segregation energy difference between the grain boundary and the corresponding free surface is 0.25 eV for solute Co and -0.43 eV for solute Cr, which indicates that Co could weaken and Cr enhance the grain boundary cohesion in bcc Fe. In these systems the chemical effect induced by Co and Cr play crucial effects, but the geometry effect can be neglected. In addition, an anti-parallel spin island is formed around the central of GB.

AB - The segregation effects of Co and Cr on the bcc Fe ∑ 3 [1 over(1, ̄) 0] (1 1 1) grain boundary cohesion are investigated based on the Rice-Wang thermodynamics model by the first-principles DMol method within the framework of density functional theory. The electronic properties are studied for Co/Fe and Cr/Fe systems. The calculated segregation energy difference between the grain boundary and the corresponding free surface is 0.25 eV for solute Co and -0.43 eV for solute Cr, which indicates that Co could weaken and Cr enhance the grain boundary cohesion in bcc Fe. In these systems the chemical effect induced by Co and Cr play crucial effects, but the geometry effect can be neglected. In addition, an anti-parallel spin island is formed around the central of GB.

KW - Alloying elements

KW - First-principles calculations

KW - Grain boundary

UR - https://www.scopus.com/pages/publications/33748894011

U2 - 10.1016/j.commatsci.2006.02.010

DO - 10.1016/j.commatsci.2006.02.010

M3 - 文章

AN - SCOPUS:33748894011

SN - 0927-0256

VL - 38

SP - 217

EP - 222

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1

ER -

Effects of Co and Cr on bcc Fe grain boundaries cohesion from first-principles study

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Keywords

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