Bonding characteristics and strengthening of CuZr fundamental clusters upon small Al additions from density functional theory calculations

doi:10.1016/j.scriptamat.2009.08.008

Scripta Materialia

Volume 61, Issue 10, November 2009, Pages 974-977

https://doi.org/10.1016/j.scriptamat.2009.08.008 Get rights and content

We report on density functional theory results referring to the bonding characteristics and the strengthening induced by small Al additions in representative icosahedral Cu₇Zr₆ and rhombic dodecahedral Cu₉Zr₆ clusters and their interconnections. We found that the presence of Al modifies seriously the interactions with its surroundings, introducing strong covalent-like bonding that may resist strain, thus explaining experimental observations referring to the strengthening effect of metallic glasses upon small Al additions.

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Bonding characteristics and strengthening of CuZr fundamental clusters upon small Al additions from density functional theory calculations

J. Non-Crystal. Solids

Intermetallics

Intermetallics

Acta Mater.

Acta Mater.

Intermetallics

J. Nucl. Mater.

J. Alloys Comp.

Mater. Sci. Forum

Appl. Phys. Lett.

J. Appl. Phys.

J. Appl. Phys.

Nat. Mater.

Nat. London