Predicted atomic arrangement of Mg67Zn28Ca5 and Ca50Zn30Mg20 bulk metallic glasses by atomic simulation

Abstract The microstructures of Mg-based Mg 67 Zn 28 Ca 5 and Ca-based Ca 50 Zn 30 Mg 20 bulk metallic glasses are predicted by the simulated-annealing basin-hopping method with the tight-binding potential function. The parameters of Mg, Zn, and Ca, and the cross-element pairs of the TB potential are first fitted by the force-matching method with the reference data from experimental results and the density functional theory calculation. The structures from the SABH methods reveal that the average bond lengths of different atomic pairs are almost the same for these two BMGs. However, the microstructures found by the Honeycutt–Anderson pair analysis are very different. For Mg 67 Zn 28 Ca 5 , the perfect icosahedral local structure occupies the highest fraction, while for Ca 50 Zn 30 Mg 20 the distorted icosahedral local structures are predominant.