Abstract
Boride ceramics are materials of choice in extreme conditions. Among them, titanium borides have many applications due to their high hardnesses and melting points. The behavior of titanium borides may not be easily studied at very high pressures and temperatures by experimental means. Alternatively, molecular dynamics (MD) is a powerful computational tool to investigate the desired behavior of materials in certain conditions. In this study, we develop an interatomic potential for the Ti-B system based on the second nearest-neighbor modified embedded atom method (2NN-MEAM) formulation. With the developed potential, MD simulations reproduce many physical, mechanical, and thermal properties of titanium borides with good accuracy. As an application of the developed potential, a series of nanoindentation simulations is also conducted to investigate the temperature dependence of the nanohardness of TiB2 up to 1500 K. The results illustrate a linear dependence between nanohardness and temperature.
NSTL
Elsevier