为研究Li3N-hBN体系中cBN单晶的转变机理,本文采用基于密度泛函理论的赝势平面波方法和广义梯度近似法(GGA)系统计算了高温高压条件下hBN和cBN的低指数晶面的晶面能,分析了hBN和cBN各晶面之间的能量关系.结果表明:在1800K,5.5 GPa和2000 K,6.0 GPa下,hBN的(1010)晶面与cBN的(100)晶面的相对晶面能差分别为0.7％和1.2％,两组晶面的晶面能连续,即微观上电子密度连续.根据改进后的密度泛函理论(TFDC)可知,hBN能够向cBN直接转变.因此推断:在Li3N-hBN体系中,以Li3N为触媒,cBN单晶是由hBN直接转变而来.
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