The glass transition behaviors of low-density amorphous ice films with different thicknesses.
The glass transition behaviors of amorphous ice with different thicknesses are studied by determining the heat capacity of low-density amorphous ice without crystallization using first principle molecular dynamics (FP-MD) and classical MD methods. The behaviors are also studied by analyzing hydrogen-bond network, the radial distribution functions, and relationship between hydrogen bond and electronic structures. It is found that the glass transition temperature (T(g)) in the range of 90 K < T < 100 K for 4 nm amorphous ice film by FP-MD method, and 120 K < T(g) < 130 K for 8 nm amorphous ice film by MD method. Meanwhile, T(g) decreases with the decreasing thickness of amorphous ice film, which is also validated by the theoretical model.
State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, China. hecheng@mail.xjtu.edu.cn
Cheng
C
He
Wenxue
W
Zhang
Yu
Y
Li
D006860:Hydrogen Bonding; D007053:Ice / Q000032:analysis*; D056004:Molecular Dynamics Simulation; D044367:Phase Transition; D013816:Thermodynamics
D007053:Ice