Unraveling liquid polymorphism in silicon driven out-of-equilibrium

摘要: Using nonequilibrium molecular dynamics (NEMD) simulations, we study the properties of supercooled liquids Si under shear at T=1060K over a range densities encompassing low-density liquid (LDL) and high-density (HDL) forms. This enables us to generate steady-states LDL HDL polymorphs, that remain stabilized in their forms for as long is applied. unlike rest, which are metastable those conditions and, when rapidly undergo transition towards crystal, i.e. thermodynamically stable equilibrium phase. In particular, through detailed analysis structural energetic features shear, identify densities, well rates, give rise two We also show how competition between tetrahedral order impacts two-body entropy shear. These results open door new ways utilizing stabilize rest can exhibit unique properties, since, instance, experiments on have shown metallic, with no band gap, while semimetallic, pseudogap.