Third-order elastic constants and pressure derivatives of the second-order elastic constants of hexagonal boron nitride

Abstract

The second and third order elastic constants and pressure derivatives of second order elastic constants of hexagonal boron nitride have been obtained using the deformation theory. The strain energy derived using the deformation theory is compared with the strain dependent lattice energy obtained from elastic continuum model approximation to get the expressions for second and third order elastic constants. Higher order elastic constants are a measure of anharmonicity of crystal lattice. The six second-order elastic constants and the ten non-vanishing third order elastic constants and six pressure derivatives of hexagonal boron nitride are obtained in the present work and are compared with available experimental values. The second order elastic constant C11 which corresponds to the elastic stiffness along the basal plane of the crystal is greater than C33. Since C33 being the stiffness tensor component along the c-axis of the crystal, this result is expected from a layer-like material like boron nitride (BN). The third order elastic constants of hexagonal BN are generally one order of magnitude greater than the second-order of elastic constants as expected of a crystalline solid. The pressure derivative dC33/dp obtained in the present study is greater than dC11/dp which indicates that the compressibility along c-axis is higher than that along ab-plane of hexagonal BN.