Ironene - A new 2D material

http://repository.vnu.edu.vn/handle/VNU_123/28901


Discovery of 2D iron with a square lattice structure suspended in pores of graphene sheet by experiment (Zhao et al., 2014) has stimulated the researches related to 2D iron and other 2D metals by both exper-iments and computer simulations in general. 


However, our understanding of structure and thermody-namics of 2D iron is completely lacking since main attention has focused on its thermal stability, magnetic behaviors and/or possibility of applications in practice.
A comprehensive molecular dynamics (MD) simulation of structure and thermodynamics of 2D liquid and crystalline Fe including ‘a natural for-mation’ of 2D Fe from the liquid state is done in the present work. 


We find that 2D Fe with a triangle lat-tice structure spontaneously forms from the liquid state instead of that with a square lattice structure although a set of atomic potentials for Fe have been used in MD simulation.
Both structure and thermo-dynamics of 2D liquid and crystalline Fe are close to those found by DFT calculations or experiments.
We find that crystallization of 2D liquid Fe exhibits a first-order-like phase transition behavior and it follows classical nucleation theory.

Title: 


Ironene - A new 2D material
Authors: Vo Van Hoang
Vuong Phu Tai
Tran Ky Thinh
Nguyen Hoang Giang
Le Ngoc Qui
Keywords: 2D iron
Ironene
2D metal
Solidification of 2D liquid
Issue Date: 2017
Publisher: ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Citation: ISIKNOWLEDGE
Abstract: Discovery of 2D iron with a square lattice structure suspended in pores of graphene sheet by experiment (Zhao et al., 2014) has stimulated the researches related to 2D iron and other 2D metals by both exper-iments and computer simulations in general. However, our understanding of structure and thermody-namics of 2D iron is completely lacking since main attention has focused on its thermal stability, magnetic behaviors and/or possibility of applications in practice. A comprehensive molecular dynamics (MD) simulation of structure and thermodynamics of 2D liquid and crystalline Fe including ‘a natural for-mation’ of 2D Fe from the liquid state is done in the present work. We find that 2D Fe with a triangle lat-tice structure spontaneously forms from the liquid state instead of that with a square lattice structure although a set of atomic potentials for Fe have been used in MD simulation. Both structure and thermo-dynamics of 2D liquid and crystalline Fe are close to those found by DFT calculations or experiments. We find that crystallization of 2D liquid Fe exhibits a first-order-like phase transition behavior and it follows classical nucleation theory.
Description: TNS07036 ; COMPUTATIONAL MATERIALS SCIENCE Volume: 126 Pages: 446-452 Published: JAN 2017
URI: http://repository.vnu.edu.vn/handle/VNU_123/28901
http://www.sciencedirect.com/science/article/pii/S0927025616304499
ISSN: 0927-0256
1879-0801
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