Open AccessSYNTHESIS OF TWO-DIMENSIONAL Fe-C ALLOY VIA MOLECULAR DYNAMICS SIMULATION
Author(s) -
Nguyễn Hoàng Giang,
Nguyen Van Tung,
Vo Van Hoang
Publication year - 2020
Publication title -
tạp chí khoa học đại học sư phạm thành phố hồ chí minh
Language(s) - English
Resource type - Journals
ISSN - 2734-9918
DOI - 10.54607/hcmue.js.16.3.2689(2019
Subject(s) - molecular dynamics , alloy , materials science , radial distribution function , crystallization , lattice (music) , interatomic potential , coordination number , distribution function , statistical physics , chemical physics , crystallography , thermodynamics , chemistry , computational chemistry , physics , metallurgy , ion , organic chemistry , acoustics
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 rst-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.