Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study

• Published in: Computational materials science Vol. 56; pp. 11 - 17
• Main Authors: Peng, Qing, Ji, Wei, De, Suvranu
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.04.2012; Elsevier
• Subjects: Boron nitride; Condensed matter: structure, mechanical and thermal properties; Continuums; Density functional theory; Elastic constants; Exact sciences and technology; Fifth-order elastic constants; Hexagonal boron nitride monolayer; Mathematical models; Mechanical and acoustical properties; Monolayers; Non-linear elastic properties; Nonlinearity; Physical properties of thin films, nonelectronic; Physics; Strain; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Ultimate tensile strength; Density functional theory; Fifth-order elastic constants; Hexagonal boron nitride monolayer; Non-linear elastic properties; Ultrathin films; Elastic constants; Ultimate strength method; Strain softening; Strain energy; Elasticity; Boron nitride; Taylor series; Lattice parameters; Stress-strain relations; Hexagonal lattices; Non linear elasticity; Density functional method; Continuum mechanics; Ab initio calculations
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2011.12.029

► Continuum description of the elastic properties of h-BN mono-layer via ab initio density functional theory calculations. ► High order (up to fifth order) of elastic constants of h-BN monolayer. ► Improved a general method of calculation of the high order elastic constants of graphene-like material. Using density functional theory (DFT) calculations we found that hexagonal boron nitride monolayer (h-BN) shows a non-linear elastic deformation up to an ultimate strength followed by a strain softening to the failure. To develop a continuum based model for such non-linear behavior, we proposed a method to study high order elastic constants of the 2D hexagonal structures. The continuum description of the elastic properties of monolayer h-BN is obtained using this method through ab initio density functional theory. This rigorous continuum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. we obtained a total of fourteen non-zero independent elastic constants for up to tenth-order tensor.