Mechanical properties of multilayer boron nitride with different stacking orders

作者：Mirnezhad M; Ansari R^*; Rouhi H

来源：Superlattices and Microstructures, 2013, 53: 223-231.

DOI：10.1016/j.spmi.2012.10.016

• Boron nitride
• Stacking order
• Mechanical properties
• Density functional theory

The mechanical properties of multilayer boron nitride (BN) with various stacking orders are characterized by ab initio calculations. Based on the density functional theory (DFT), the values of elastic constants of AB bilayer, ABA and ABC trilayer and graphite-like BN in the harmonic elastic deformation range are revealed. DFT calculations are performed in the context of generalized gradient approximation (GGA) and by adopting the Perdew-Burke-Emzerhof (PBE) exchange correlation. This investigation shows that Young's modulus and Poisson's ratio of multilayer BN are lower than those of monolayer BN. A comparative study on the mechanical properties of multilayer BN with different stacking orders is presented. It is indicated that the mechanical properties of multilayer BN are dependent on the number of layers and their stacking order.

• 出版日期2013-1