科研之友
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摘要
The atomic mechanism of liquid glass transition for Ca7Mg3 alloy during the rapid quenching processes is studied by the molecular dynamics simulations. The temperature dependences of structural, thermodynamic, and dynamic properties during the liquid glass transition have been investigated. It is found that onset temperatures where these different properties begin to deviate from the equilibrium liquid are identical and near the melting temperature T-m. The liquid glass transition temperatures in structure (T-g(Str)) and dynamics (T-g(Dyn)) are identical and higher than the calorimetric one (T-g(Cal)), which are consistent with many experiments and computer simulations. The solid- and liquid-like atoms are defined by the Debye-Waller factor. It reveals that the solid-like atoms hold lower potential and higher degree of local order. On the basis of the evolution of solid-like atoms, the atomic mechanisms in structure, thermodynamics, and dynamics transition are systematically elucidated, which are consistent with the potential energy landscape.
