The bond force constants and elastic properties of boron nitride nanosheets and nanoribbons using a hierarchical modeling approach |
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| Affiliation: | 1. Universidad Autónoma de Yucatán, Facultad de Ingeniería, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310 Mérida, Yucatán, México;2. Universidad de Guanajuato campus Irapuato-Salamanca, Departamento de Ingeniería Mecánica, Carretera Salamanca-Valle de Santiago km 3.5+1.8, C.P. 36885 Salamanca, Guanajuato, México;1. Department of Chemistry, Tarbiat Modares University, Tehran, Iran;2. Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran;3. Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan, Iran;1. MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, 38# Zheda Road, Hangzhou 310027, China;2. Center of Drug Safety Evaluation and Research, College of Pharmaceutical Sciences, Zhejiang University, 866# Yuhangtang Road, Hangzhou 310058, China;3. State Key Laboratory of Molecular Engineering of Polymers (Fudan University), Yuejin Building, No. 220 Handan Road, Shanghai 200433, China;1. Department of Chemistry, Payame Noor University, Mashhad, Iran;2. Department of Chemistry, University of Birjand, Birjand, Iran;1. Department of Physics, National Changhua University of Education, Changhua 500, Taiwan;2. Department of Physics, National Tsinghua University, Hsinchu 300, Taiwan;3. Department of Physics, Tamkang University, Tamsui 251, Taiwan;4. Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA;5. Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, S-10691 Stockholm, Sweden;6. Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan;7. Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan;8. Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan;9. National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan;10. Canadian Light Source Inc., University of Saskatchewan, Saskatoon S7N 2V3, Canada |
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| Abstract: | A hierarchical approach bridging the atomistic and nanometric scales is used to compute the elastic properties of boron nitride nanosheets and nanoribbons, examining the effect of sheet size, aspect ratio and anisotropy. The approach consists in obtaining the bond force (force field) constants by dedicated computations based on density functional theory (DFT) and using such constants as input for larger scale structural models solved by finite element analysis (FEA). The bond force constants calculated by DFT are 616.9 N/m for stretching, 6.27×10−19 Nm/rad2 for in-plane rotation and 1.32×10−19 Nm/rad2 for dihedral rotation. Using these constants, the elastic properties of boron nitride nanosheets and nanoribbons predicted by FEA are almost independent of the sheet size, but strongly dependent on their aspect ratio. The sheet anisotropy increases with increased aspect ratio, with nanoribbons of aspect ratios of 10 exhibiting a ratio of elastic moduli along both in-plane directions of 1.7. |
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| Keywords: | Boron nitride Nanosheets Nanoribbons Elastic properties Density functional theory Finite element analysis Bond force constant |
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