Effect of temperature and pressure on mechanical and thermal properties of lithium boron nitride Li₃BN₂ with density functional theory

Abstract

In this article the structural, mechanical and thermal properties are investigated under pressures and temperatures by the first-principles calculations. The obtained results indicate that the value of V/V₀ under different pressures slowly increases with the increase of temperature. The elastic modulus including bulk modulus, Shear modulus and Young's modulus of Li₃BN₂ increases with the increase of pressure. And pressure can improve the ductility and plasticity of Li₃BN₂. The vibrational free energy and enthalpy also increase with the increase of pressure, while the entropy and heat capacity gradually decrease with the increase of pressure.

Keywords:

• Lithium boron nitride
• density functional theory
• mechanical properties
• thermal properties

Additional information

Funding

This work was supported by Natural Science Foundation of Shandong Province (grant no. ZR2022QE023).