一硼化铪的晶体结构预测与构效关系基因

利用基于进化算法的晶体结构预测软件USPEX,并结合第一性原理方法对HfB的稳定晶体结构进行全局搜索。在基态条件下,新发现2个HfB晶体结构(空间群:P6m2和R3m)。其中,P6m2结构比已报道的Hf B晶体结构(空间群:Pnma、Cmcm、I41/amd和Fm3m)具有最低的基态能量。这些结构中,B原子分别以二维类石墨烯(P6m2和R3m结构),zig-zag链(Pnma、Cmcm和41/amd结构)和孤立原子(Fm3m结构)3种形式存在,从而导致它们具有显著的化学键合特征、高温稳定性和强韧特性差异。

Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride

Using the crystal structure prediction software USPEX based on the evolutionary algorithms, structural prediction were performed for searching the real ground state structure of HfB. Under the condition of ground state, two new HfB crystal structures were found (P6m2 and R3m), in which P6m2 structure has the lowest energy than the reported HfB crystal structures (Pnma, Cmcm, I4₁/amd and Fm3m). In these structures, the B atoms represented three different forms, including two-dimensional grapheme (P6m2 and R3m), zig-zag chain (Pnma, Cmcm and I4₁/amd) and isolated atoms (Fm3m), respectively, resulting their significant chemical bonding chara-cteristics, high temperature stability and toughness characteristics difference.