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Liquid-liquid phase transition and structure inheritance in carbon films
Yezeng He1, Hui Li1, Yanyan Jiang1
1Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People's Republic of China.
Scientific Reports
|January 11, 2014
Summary
Cooling quasi-2D liquid carbon shows a liquid-liquid phase transition, forming ring and island structures. This transition prepares for the subsequent liquid-solid phase transition, crucial for polycrystalline film formation.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Understanding phase transitions in low-dimensional materials is critical for advanced applications.
- Quasi-2D liquid carbon exhibits complex structural rearrangements upon cooling.
Purpose of the Study:
- To investigate the cooling process of quasi-2D liquid carbon using molecular dynamics simulations.
- To elucidate the mechanisms of liquid-liquid phase transition (LLPT) and liquid-solid phase transition (LSPT) in this system.
Main Methods:
- Employing molecular dynamics (MD) simulations to model the cooling behavior of quasi-2D liquid carbon.
- Analyzing structural evolution, coordination numbers, and phase transformation pathways.
Main Results:
- An observable LLPT occurs from twofold to threefold coordinated liquid states as temperature decreases.
- The LLPT precedes and acts as a precursor to the LSPT.
- Chain structures self-assemble into rings and then stable islands, ultimately forming polycrystalline films.
Conclusions:
- The threefold coordinated structures are vital for the formation of atomic rings during the cooling process.
- The inheritance of threefold coordinated structures is a prerequisite for ring and island formation, influencing film structure.
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