Al grain boundary embrittlement promoted by Na impurity: An ab initio study

G. H. Lu; M. Kohyama; R. Yamamoto

Al grain boundary embrittlement promoted by Na impurity: An ab initio study

G. H. Lu
, M. Kohyama^*
, R. Yamamoto

^*Corresponding author for this work

National Institute of Advanced Industrial Science and Technology

Research output: Contribution to journal › Conference article › peer-review

Abstract

We calculate the electronic structure of AlΣ;9 tilt grain boundary with substitutional Na impurity atoms by first principles pseudopotential method. Results show that by Na segregation Al grain boundary expands and the valence charge density decreases significantly along the boundary. There is no stronger bond than metallic bond in the boundary even with Na impurity. We therefore conclude that the mechanism of Na-promoted Al grain boundary embrittlement should be one kind of 'decohesion model'.

Original language	English
Pages (from-to)	Z7.17.1-Z7.17.6
Journal	Materials Research Society Symposium - Proceedings
Volume	653
State	Published - 2001
Externally published	Yes
Event	Multiscale Modeling of Materials-2000 - Boston, MA, United States Duration: 27 Nov 2000 → 1 Dec 2000

Cite this

@article{f899b09d05bd46e09f5aa3c29bc9f021,

title = "Al grain boundary embrittlement promoted by Na impurity: An ab initio study",

abstract = "We calculate the electronic structure of AlΣ;9 tilt grain boundary with substitutional Na impurity atoms by first principles pseudopotential method. Results show that by Na segregation Al grain boundary expands and the valence charge density decreases significantly along the boundary. There is no stronger bond than metallic bond in the boundary even with Na impurity. We therefore conclude that the mechanism of Na-promoted Al grain boundary embrittlement should be one kind of 'decohesion model'.",

author = "Lu, \{G. H.\} and M. Kohyama and R. Yamamoto",

year = "2001",

language = "英语",

volume = "653",

pages = "Z7.17.1--Z7.17.6",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Multiscale Modeling of Materials-2000 ; Conference date: 27-11-2000 Through 01-12-2000",

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TY - JOUR

T1 - Al grain boundary embrittlement promoted by Na impurity

T2 - Multiscale Modeling of Materials-2000

AU - Lu, G. H.

AU - Kohyama, M.

AU - Yamamoto, R.

PY - 2001

Y1 - 2001

N2 - We calculate the electronic structure of AlΣ;9 tilt grain boundary with substitutional Na impurity atoms by first principles pseudopotential method. Results show that by Na segregation Al grain boundary expands and the valence charge density decreases significantly along the boundary. There is no stronger bond than metallic bond in the boundary even with Na impurity. We therefore conclude that the mechanism of Na-promoted Al grain boundary embrittlement should be one kind of 'decohesion model'.

AB - We calculate the electronic structure of AlΣ;9 tilt grain boundary with substitutional Na impurity atoms by first principles pseudopotential method. Results show that by Na segregation Al grain boundary expands and the valence charge density decreases significantly along the boundary. There is no stronger bond than metallic bond in the boundary even with Na impurity. We therefore conclude that the mechanism of Na-promoted Al grain boundary embrittlement should be one kind of 'decohesion model'.

UR - https://www.scopus.com/pages/publications/0034869958

M3 - 会议文章

AN - SCOPUS:0034869958

SN - 0272-9172

VL - 653

SP - Z7.17.1-Z7.17.6

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

Y2 - 27 November 2000 through 1 December 2000

ER -

Al grain boundary embrittlement promoted by Na impurity: An ab initio study

Abstract

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