Ironene - A new 2D material

VV Hoang and VP Tai and TK Thinh and NH Giang and LN Qui, COMPUTATIONAL MATERIALS SCIENCE, 126, 446-452 (2017).

DOI: 10.1016/j.commatsci.2016.09.011

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 experiments and computer simulations in general. However, our understanding of structure and thermodynamics 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 formation' of 2D Fe from the liquid state is done in the present work. We find that 2D Fe with a triangle lattice 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 thermodynamics 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. (C) 2016 Published by Elsevier B.V.

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