Liquid-glass transition in monoatomic vanadium: A first-principles study

Monoatomic metallic glasses, successfully obtained in recent experiments, represent ideal systems to investigate the local atomic structures in glasses and glass-forming processes. By ab initio molecular dynamics we simulate the formation of a metal glass of vanadium and compute different structural, energetic, and electronic properties, including the electrical and thermal conductivities, which are compared to those of vanadium in the standard, solid-state, bcc crystal phase (obtained by adopting a slower quenching rate) and in the liquid phase too. As found for other monoatomic metallic glasses, we show that the fundamental structural process of V glass formation is represented by the tendency of V atoms to form icosahedral structures. This conclusion, together with the analysis of the electronic-charge distribution and the estimate of the electrical conductivity, suggests that the glass state of vanadium can be interpreted as a "frozen" (inherent) liquid configuration.