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Density dependent structural phase transition for confined copper: origin of the layering
Yunrui Duan1, Jie Li1, Tao Li1
1Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People's Republic of China. lihuilmy@hotmail.com.
Physical Chemistry Chemical Physics : PCCP
|March 23, 2018
Summary
Confinement induces a structural phase transition in copper (Cu) from triangle to quasi-square unit cells upon densification. This transition involves adjusting bond angles and promoting layering, facilitated by decreased viscosity and increased diffusion.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Confinement effects can lead to unique material behaviors not seen in bulk systems.
- Understanding structural transitions in confined metals is crucial for designing advanced materials and devices.
Purpose of the Study:
- To investigate the density-induced structural phase transition of copper (Cu) under confinement.
- To elucidate the mechanisms driving this transition using molecular dynamics simulations.
Main Methods:
- Comprehensive molecular dynamics (MD) simulations were employed.
- Analysis included bond order parameter (BOP) and angular distribution function (ADF).
- Density variations were systematically applied to confined copper.
Main Results:
- A structural phase transition from triangle to quasi-square unit cells was observed in copper confined between parallel walls at densities between 4.19 and 4.66 g cm-3.
- The transition is driven by the system adjusting neighboring bond angles and promoting layering when atom distance reduction is insufficient.
- Metastable coexistence zones showed a significant drop in viscosity and an increase in diffusion coefficient, aiding the transition.
Conclusions:
- Confinement enables novel structural phase transitions in metals like copper.
- The interplay of density, bond angles, and layering is key to understanding these transitions.
- Findings encourage further research into confined metallic systems and their phase behaviors.
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