Glass transition of aluminum melt. Molecular dynamics study

Journal of Non-Crystalline Solids. 2015. Vol. 429. P. 98–103.

Kolotova L., Norman G., Pisarev V.

Molecular dynamics study of transition from liquid aluminum into an amorphous state is carried out. Different

criteria for the glass transition are compared with each other: splitting of the second peak of the radial distribution

function, increasing of the number of atoms with icosahedron-like environment, increase of the selfdiffusion

activation energy, changes in the heat capacity. The discrepancy of the results obtained by different

criteria is discovered. Heat capacity dependence on temperature agrees qualitatively with theoretical and experimental

results. Influence of cooling rate on the glass transition temperature is studied. Although different

methods give different glass transition temperatures, the dependencies on cooling rate may be interpreted in

the Volkenstein and Ptitsyn's framework using either Arrhenius or Vogel–Fulcher–Tammann relaxation laws.

Keywords: heat capacity, теплоемкость, алюминий, молекулярная динамика, aluminum, икосаэдр, Glass Transition, self-diffusion, стеклование, парная корреляционная функция, molecular dynamics, самодиффузия, Icosahedra, Radial distribution function