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
Appears in Collections:	Bài báo của ĐHQGHN trong Web of Science