NickelMaghrebV1, PascalFrancis, Curation, bibRecord, 000386

The effect of vanadium impurity on Nickel Σ5(012) grain boundary

Identifieur interne : 000386 ( PascalFrancis/Curation ); précédent : 000385; suivant : 000387

The effect of vanadium impurity on Nickel Σ5(012) grain boundary

Auteurs : El Tayeb Bentria [Algérie] ; Ibn Khaldoun Lefkaier [Algérie] ; Bachir Bentria [Algérie]

Source :

Materials science & engineering. A, Structural materials : properties, microstructure and processing [ 0921-5093 ] ; 2013.

RBID : Pascal:13-0219730

Descripteurs français

Pascal (Inist)
- Impureté substitutionnelle, Nickel, Joint grain, Défaut cristallin, Méthode fonctionnelle densité, Etude théorique, Microstructure, Pseudopotentiel à norme conservée, Ségrégation, Interstitiel, Résistance traction, Durcissement, Renforcement mécanique, 6172M, 7115M, 6475, 8140J.
Wicri :
- topic : Nickel.

English descriptors

KwdEn :
- Crystal defects, Density functional method, Grain boundaries, Hardening, Interstitials, Microstructure, Nickel, Norm conserving pseudopotential, Segregation, Strengthening, Substitutional impurities, Tensile strength, Theoretical study.

Abstract

We report first-principle density functional theory investigation on the effect of vanadium impurity in the nickel Σ5(012) symmetrical tilt grain boundary (GB) using Norm-conserving pseudopotentials. We first calculate segregation energies for interstitial and different substitutional sites in order to determine site preference and the segregation properties of V in the Ni GB. It is found that vanadium atoms prefer to segregate in the substantial sites of the GB. Furthermore, the calculations of tensile strength for different V positions in Ni Σ5(012) GB show an enhancement of the maximum tensile strength σ_Max up to 17%, indicating that vanadium acts as a strengthening element in Ni GB, which is in agreement with experimental observations.

A01	`01`	`1`		`@0 0921-5093`
A03		`1`		`@0 Mater. sci. eng. A Struct. mater. prop. microstruct. proces.`
A05				`@2 577`
A08	`01`	`1`	`ENG`	`@1 The effect of vanadium impurity on Nickel Σ5(012) grain boundary`
A11	`01`	`1`		`@1 BENTRIA (El Tayeb)`
A11	`02`	`1`		`@1 LEFKAIER (Ibn Khaldoun)`
A11	`03`	`1`		`@1 BENTRIA (Bachir)`
A14	`01`			`@1 Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G @2 Laghouat 03000 @3 DZA @Z 1 aut. @Z 2 aut. @Z 3 aut.`
A20				`@1 197-201`
A21				`@1 2013`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 12899A @5 354000509079980260`
A44				`@0 0000 @1 © 2013 INIST-CNRS. All rights reserved.`
A45				`@0 34 ref.`
A47	`01`	`1`		`@0 13-0219730`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Materials science & engineering. A, Structural materials : properties, microstructure and processing`
A66	`01`			`@0 GBR`
C01	`01`		`ENG`	@0 We report first-principle density functional theory investigation on the effect of vanadium impurity in the nickel Σ5(012) symmetrical tilt grain boundary (GB) using Norm-conserving pseudopotentials. We first calculate segregation energies for interstitial and different substitutional sites in order to determine site preference and the segregation properties of V in the Ni GB. It is found that vanadium atoms prefer to segregate in the substantial sites of the GB. Furthermore, the calculations of tensile strength for different V positions in Ni Σ5(012) GB show an enhancement of the maximum tensile strength σ_Max up to 17%, indicating that vanadium acts as a strengthening element in Ni GB, which is in agreement with experimental observations.
C02	`01`	`3`		`@0 001B60A72M`
C02	`02`	`3`		`@0 001B70A15`
C02	`03`	`3`		`@0 001B60D75`
C02	`04`	`3`		`@0 001B80A40J`
C03	`01`	`X`	`FRE`	`@0 Impureté substitutionnelle @5 01`
C03	`01`	`X`	`ENG`	`@0 Substitutional impurities @5 01`
C03	`01`	`X`	`SPA`	`@0 Impureza substitucional @5 01`
C03	`02`	`3`	`FRE`	`@0 Nickel @2 NC @5 02`
C03	`02`	`3`	`ENG`	`@0 Nickel @2 NC @5 02`
C03	`03`	`3`	`FRE`	`@0 Joint grain @5 03`
C03	`03`	`3`	`ENG`	`@0 Grain boundaries @5 03`
C03	`04`	`3`	`FRE`	`@0 Défaut cristallin @5 04`
C03	`04`	`3`	`ENG`	`@0 Crystal defects @5 04`
C03	`05`	`3`	`FRE`	`@0 Méthode fonctionnelle densité @5 05`
C03	`05`	`3`	`ENG`	`@0 Density functional method @5 05`
C03	`06`	`3`	`FRE`	`@0 Etude théorique @5 06`
C03	`06`	`3`	`ENG`	`@0 Theoretical study @5 06`
C03	`07`	`3`	`FRE`	`@0 Microstructure @5 07`
C03	`07`	`3`	`ENG`	`@0 Microstructure @5 07`
C03	`08`	`X`	`FRE`	`@0 Pseudopotentiel à norme conservée @5 08`
C03	`08`	`X`	`ENG`	`@0 Norm conserving pseudopotential @5 08`
C03	`08`	`X`	`SPA`	`@0 Seudopotencial norma conservada @5 08`
C03	`09`	`3`	`FRE`	`@0 Ségrégation @5 09`
C03	`09`	`3`	`ENG`	`@0 Segregation @5 09`
C03	`10`	`3`	`FRE`	`@0 Interstitiel @5 10`
C03	`10`	`3`	`ENG`	`@0 Interstitials @5 10`
C03	`11`	`3`	`FRE`	`@0 Résistance traction @5 11`
C03	`11`	`3`	`ENG`	`@0 Tensile strength @5 11`
C03	`12`	`3`	`FRE`	`@0 Durcissement @5 12`
C03	`12`	`3`	`ENG`	`@0 Hardening @5 12`
C03	`13`	`X`	`FRE`	`@0 Renforcement mécanique @5 13`
C03	`13`	`X`	`ENG`	`@0 Strengthening @5 13`
C03	`13`	`X`	`SPA`	`@0 Refuerzo mecánico @5 13`
C03	`14`	`3`	`FRE`	`@0 6172M @4 INC @5 71`
C03	`15`	`3`	`FRE`	`@0 7115M @4 INC @5 72`
C03	`16`	`3`	`FRE`	`@0 6475 @4 INC @5 73`
C03	`17`	`3`	`FRE`	`@0 8140J @4 INC @5 74`
N21				`@1 203`
N44	`01`			`@1 OTO`
N82				`@1 OTO`

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Le document en format XML

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<front><div type="abstract" xml:lang="en">We report first-principle density functional theory investigation on the effect of vanadium impurity in the nickel Σ5(012) symmetrical tilt grain boundary (GB) using Norm-conserving pseudopotentials. We first calculate segregation energies for interstitial and different substitutional sites in order to determine site preference and the segregation properties of V in the Ni GB. It is found that vanadium atoms prefer to segregate in the substantial sites of the GB. Furthermore, the calculations of tensile strength for different V positions in Ni Σ5(012) GB show an enhancement of the maximum tensile strength σ<sub>Max</sub>
 up to 17%, indicating that vanadium acts as a strengthening element in Ni GB, which is in agreement with experimental observations.</div>
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<fC01 i1="01" l="ENG"><s0>We report first-principle density functional theory investigation on the effect of vanadium impurity in the nickel Σ5(012) symmetrical tilt grain boundary (GB) using Norm-conserving pseudopotentials. We first calculate segregation energies for interstitial and different substitutional sites in order to determine site preference and the segregation properties of V in the Ni GB. It is found that vanadium atoms prefer to segregate in the substantial sites of the GB. Furthermore, the calculations of tensile strength for different V positions in Ni Σ5(012) GB show an enhancement of the maximum tensile strength σ<sub>Max</sub>
 up to 17%, indicating that vanadium acts as a strengthening element in Ni GB, which is in agreement with experimental observations.</s0>
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<s5>04</s5>
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<s5>04</s5>
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The effect of vanadium impurity on Nickel Σ5(012) grain boundary

The effect of vanadium impurity on Nickel Σ5(012) grain boundary

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Descripteurs français

English descriptors

Abstract

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