Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 154, Issue -, Pages 426-434Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2018.08.018
Keywords
Molecular dynamics simulations; Nanoconfined; Si-rich SiO2; Liquid-liquid phase transition
Categories
Funding
- National Natural Science Foundation of China [51671114]
- Special Funding in the Project of the Taishan Scholar Construction Engineering
- Qilu Young Scholar Program of Shandong University
- National Key Research Program of China [2016YFB0300501]
Ask authors/readers for more resources
Molecular dynamics (MD) simulations have been performed to confirm the existence of liquid-liquid phase transition (LLPT) in nanoconfined Si-rich SiO2 liquid with different ratio of oxygen to silicon. The typical feature of the LLPT is layering transition which is induced by the change of slit size (SS) and pressure parallel to wall (P//). Abnormal shoulder peak between the first and second peaks in pair correlation function as a result of the change of SS and P// is another indication of the LLPTs. The structural evolution of the liquid layers during the LLPT is well explained by the change in angular correlation function. Moreover, the density, pressure perpendicular to walls, average potential energy and diffusion coefficient show abrupt change during the LLPT. LLPTs are similar in layering transition in different liquids but their appearances are not synchronous.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available