SYNTHESIS OF TWO-DIMENSIONAL Fe-C ALLOY VIA MOLECULAR DYNAMICS SIMULATION

Tóm tắt

Formation of two-dimensional (2D) Fe-C alloy with square lattice structure from the liquid state is studied via molecular dynamics (MD) simulation. The researchers find that the crystallization of 2D Fe-C alloy exhibits a first-order-like phase transition. Evolution of structural and thermodynamic properties upon cooling from the melt of the model is investigated in details. Structural properties of the Fe₅₀C₅₀ model are investigated via the radial distribution function (RDF), coordination number, interatomic distance, and bond-angle distributions. The researchers find that Fe-Fe distance is 2.62Å, which is close to the value of DFT calculations and experiments. In addition, various types of structural defects are studied such as vacancies of different shapes and rings of several sizes clearly using the visualization’s software Visual Molecular Dynamics (VMD). Moreover, it can be proposed that the 2D Fe-C material would have many important applications in electronics and mechanic devices.