Ab initio study of Si doping effects in Pd–Ni–P bulk metallic glass

• Atomic structure of Pd–Ni–P(Si) bulk metallic glasses is studied.
• The Si inclusion on Pd–Ni–P bulk metallic systems is analyzed in order to explain its effects.
• A minor addition of Si leads to stabilization in the electronic density of states.
• A Si inclusion induces a local pressure that reflects in the topological properties.

In order to understand the improved glass formation ability of bulk metallic glass due to Si doping, several structures were obtained by means of density functional theory. The results indicate that Si enters mainly as a substitute for P in the clusters, inducing a shoving effect in the P–P random network. The corresponding electronic properties indicate an enhanced cluster stabilization due to an electronic mechanism, which reduces the density of states at the Fermi level.