Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field

Abstract

The Dreiding force field, which is used in molecular dynamics (MD) simulation, was newly developed to predict accurately the mechanical and thermal properties of hexagonal boron nitride (h-BN). The newly proposed Dreiding force field (N-DFF) has the force constants obtained from linear least square fitting and represents the system energy with more accuracy between the potential energy estimated by density functional theory and MD regarding the deformation of BN sheet. The mechanical and thermal properties of BN sheets obtained using N-DFF matched well the experimental and theoretical results. The N-DFF gives the best prediction of material properties of BN sheets.

Keywords:

• Density functional theory
• molecular dynamics simulation
• fitting force field
• thermal property
• mechanical property
• hexagonal boron nitride

Acknowledgements

This study was supported by Korea Institute of Science and Technology (KIST) Institutional Program. The development of stiffened panel and ‘C’, ‘Z’ channel using thermoplastic unidirectional tape made with PPS, PEEK resin and carbon fiber contents of more than 60 wt%’ funded by Ministry of Industry (No. 10076849). Also, the project ‘Development of integrated body solar module technology and test of bus vehicle’ funded by the Ministry of Trade, Industry and Energy (Republic of Korea, No. 20183010014300) and supported by the Technology Innovation Program ‘Development of high speed molding equipment of out of autoclave for high quality CFRP composite using heat medium’ funded by the Ministry of Trade, Industry & Energy (Republic of Korea, No. 20010091).

Disclosure statement

We declare that we do not have any commercial or associative interest that represents a conflict of interest in connection with the work submitted.

Additional information

Funding

This study was supported by Korea Institute of Science and Technology (KIST) Institutional Program. The development of stiffened panel and ‘C’, ‘Z’ channel using thermoplastic unidirectional tape made with PPS, PEEK resin and carbon fiber contents of more than 60 wt%’ funded by Ministry of Industry (No. 10076849). Also, the project ‘Development of integrated body solar module technology and test of bus vehicle’ funded by the Ministry of Trade, Industry and Energy (Republic of Korea, No. 20183010014300) and supported by the Technology Innovation Program ‘Development of high speed molding equipment of out of autoclave for high quality CFRP composite using heat medium’ funded by the Ministry of Trade, Industry & Energy (Republic of Korea, No. 20010091).