采用基于第一性原理的密度泛函理论计算了硼化钛的稳定性、电子结构、弹性模量、各项异性参数和低温热容等.计算结果表明,硼化钛的成键包含金属、共价和离子键,Ti2B的金属性最强,而TiB2的共价性最明显;其中TiB_ Pm3m与TiB_F43m分别为热力学与力学失稳结构,而TiB2的稳定性最佳,TiB2的体模量、剪切模量和杨氏模量分别为251.4,260.1和564.6 GPa,显著高于其他硼化钛.B/G值表明,TiB2的韧性差,从而限制了其作为切削工具或耐磨部件的应用.因此,认为要获得良好的韧性与耐磨性,应设计制备TiB2基复合材料.
参考文献
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