现有材料的硬度可用硬度计来测量.从理论上严格计算硬度值是一件困难的事情.但随着超硬材料理论设计的蓬勃发展,硬度的预测成为一个瓶颈问题.本文系统介绍了利用复杂晶体化学键理论计算晶体硬度的基本理论,以及关于纳米晶硬度的计算方法.利用第一性原理几何优化方法建立了新近合成的具有氧缺陷的四方BC2N相的晶体结构.利用硬度理论预测了它的硬度.结果表明该物质是一个超硬半导体材料.
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