Oh, Yuna Jung, Hana Bae, Kwak Jin Kim, Yonjig Yu, Jaesang 2024-01-19T11:01:14Z 2024-01-19T11:01:14Z 2022-01-25 2022-11 1537-6494 https://pubs.kist.re.kr/handle/201004/114446 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. English Taylor & Francis Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field Article 10.1080/15376494.2021.1989639 1 Mechanics of Advanced Materials and Structures, v.29, no.27, pp.6957 - 6965 Mechanics of Advanced Materials and Structures 29 27 6957 6965 N scie scopus 000711328600001 2-s2.0-85118203911 Materials Science, Multidisciplinary Mechanics Materials Science, Characterization & Testing Materials Science, Composites Materials Science Mechanics Article; Early Access CONDUCTIVITY TRANSPORT GRAPHENE GRAPHITE STRAIN hexagonal boron nitride Density functional theory molecular dynamics simulation fitting force field thermal property mechanical property