Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field. Issue 27 (14th December 2022)

• Record Type: Journal Article
• Authors: Oh, Yuna; Jung, Hana; Bae, Kwak Jin; Kim, Yonjig; Yu, Jaesang
• Is Part Of: Mechanics of advanced materials and structures. Volume 29:Issue 27(2022)
• Page Start: 6957
• Page End: 6965
• Publication Date: 2022-12-14
• Subjects: Density functional theory -- molecular dynamics simulation -- fitting force field -- thermal property -- mechanical property -- hexagonal boron nitride; Composite materials -- Mechanical properties -- Periodicals; Composite construction -- Periodicals; 620.118
• DOI: 10.1080/15376494.2021.1989639
• Languages: English
• ISSNs: 1537-6494

Abstract

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.