Strain effects on thermal conductivity of boron nitride nanomaterial based on molecular dynamic simulation

Abstract Molecular dynamics simulations were conducted to examine the effects of tensile, compressive, and torsional strains on thermal transport in boron nitride nanotubes (BNNTs) and boron nitride nanoribbons (BNNRs). Axial strain was found to reduce the thermal conductivity of both BNNTs and BNNRs, while torsional deformation further weakened heat transport in BNNTs, particularly in zigzag BNNTs. Quantitative analysis of the phonon density of states indicates that the reduction in thermal conductivity is associated with strain-induced redistribution of phonon spectra and intensified phonon scattering. Simulations with different BNNT chiralities further show that the thermal conductivity of BNNTs depends on chirality and the corresponding tube diameter, whereas the size-effect analysis of BNNRs reveals a clear dependence on ribbon length. These results provide a mechanistic basis for understanding strain-regulated phonon transport in boron nitride nanomaterials and suggest that strain engineering is a feasible strategy for nanoscale thermal-management applications.