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 TiB 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 TiB${}_2$ up to 1500 K. The results illustrate a linear dependence between nanohardness and temperature.

硼化物陶瓷是极端条件下的首选材料。其中，硼化钛因其硬度高、熔点高而具有许多应用。在非常高的压力和温度下，通过实验手段可能不容易研究硼化钛的行为。或者，分子动力学 (MD) 是一种强大的计算工具，可用于研究特定条件下材料的所需行为。在这项研究中，我们开发了 Ti 的原子间势B 系统基于第二最近邻修正嵌入原子方法 (2NN-MEAM) 公式。凭借已开发的潜力，MD 模拟可以高精度地再现硼化钛的许多物理、机械和热性能。作为开发潜力的应用，还进行了一系列纳米压痕模拟以研究 TiB 纳米硬度的温度依赖性${}_2$ 高达 1500 K。结果表明纳米硬度和温度之间存在线性相关性。