Al Grain Boundary Embrittlement Promoted by Na Impurity: An <i>ab initio</i> Study

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<jats:title>Abstract</jats:title><jats:p>We calculate the electronic structure of AlΣ9 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’.</jats:p>

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  • MRS Proceedings

    MRS Proceedings 653 2000-01-01

    Springer Science and Business Media LLC

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