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[资源] 【分享】硬度第一性原理计算

前几天，论坛有讨论硬度第一性原理计算，
可以看出大家对材料这个性质比较感兴趣，
这个性质对超硬材料、结构材料都有很强的参考价值。

为此，特线上PRL上的一篇计算硬度的文章，

PRL 96, 085501 (2006)

Hardness of Covalent and Ionic Crystals: First-Principle Calculations

Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Praha 8, Czech Republic
(Received 22 July 2005; published 3 March 2006)
A new concept, the strength of bond, and a new form expressing the hardness of covalent and ionic
crystals are presented. Hardness is expressed by means of quantities inherently coupled to the atomistic
structure of matter, and, therefore, hardness can be determined by first-principles calculations. Good
agreement between theory and experiment is observed in the range of 2 orders of magnitude. It is shown
that a lower coordination number of atoms results in higher hardness, contrary to common opinion
presented in general literature.

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