Reactive cluster model of metallic glasses

Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of glass formers. The Cu-Zr binary systems display a rich cluster chemistry leading to rich interconnections ultimately resulting in glass formation. The electronic characteristics of a binary metal system determine whether a glass is likely to form, in particular a high density of states of the solute metal near the Fermi edge of the solvating metal.

SOMO of ZrCu5

SOMO of C5v symmetric ZrCu5, which easily forms chains.

relativistic DFT, QT-AIM, cluster model

T. E. Jones, J. Miorelli, and M. E. Eberhart, Reactive cluster model of metallic glasses, J. Chem. Phys. 140, 084501 (2014).

Key concepts