Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study.
Thermo-mechanical properties of boron nitride nanoribbons (BNNRs) were computed using molecular dynamics simulation with optimized Tersoff empirical potential. Thermal conductivity (TC) and heat transport properties of BNNRs were calculated as functions of both temperature and nanoribbon's length. The results show that TC of BNNRs decreases with raising temperature by T(-1.5) up to 1000K. The phonon-phonon scattering relaxation time, mean free path of phonons, and contribution of high frequency optical phonons in TC of BNNRs were calculated at various temperatures. TC decreases as nanoribbon size increases and it converges to ∼500Wm(-1)K(-1) for nanoribbons with length longer than 30nm. The mechanical properties, including Gruneisen parameter, stress-strain response curves, Young's modulus, intrinsic strength, critical strain, and poisson's ratio were calculated in the temperature range of 137-1000K. The simulation results show that Gruneisen parameter and poisson's ratio of BNNRs are -0.092 and 0.245, respectively. The Young's modulus of BNNRs decreases with raising temperature and its value is 630GPa at 300K. According to the results, BNNRs duo to their extraordinary thermo-mechanical properties, are the promising candidate for the future nano-device manufacturing.
Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran.
Sayyed Jalil
SJ
Mahdizadeh
Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran; Center of Nano Research, Ferdowsi University of Mashhad, Iran. Electronic address: gohari@um.ac.ir.
Elaheh K
EK
Goharshadi
Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran.
Golnoosh
G
Akhlamadi
D001896:Boron Compounds / Q000737:chemistry*; D055595:Mechanical Phenomena; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D060739:Phonons; D013314:Stress, Mechanical; D013696:Temperature; D013814:Thermal Conductivity
D001896:Boron Compounds; D037742:Nanotubes, Carbon; C017282:boron nitride
Boron nitride nanoribbons; MD simulation; Mechanical property; Tersoff potential; Thermal properties