Substrate effects on glass formation in simple monatomic supercooled liquids

Abstract

Glass formation in simple monatomic supercooled liquids on substrate is studied via molecular dynamics simulations. We find that glass formation in thin films on substrate exhibits a ‘heterogeneous’ behavior, i.e. solidlike atoms initiate/enhance simultaneously in the near substrate region and in the interior of the system, then solidlike domain grows outward to the free surface. Substrate causes strong layering of the near substrate region of liquid and glass. Layering is enhanced with decreasing temperature and layering region exhibits a glassy behavior instead of crystalline one. We find that structure and dynamics of liquid and glass in the near substrate region is different from those of the remaining part of thin films. This means that thin films formed on substrate can be divided into three distinct parts: near substrate region, interior and free surface region. We find a significant amount of liquidlike atoms even at T<Tg which may perform local motion like Johari–Goldstein process.