| 一硼化铪的晶体结构预测与构效关系基因 | |
| Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride | |
| 摘要: 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HfB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。 | |
| 关键词: 材料基因组 晶体结构预测 第一性原理 一硼化铪 高温稳定性 | |
| 基金项目: 国家重点研发计划（No.2017YFB0703200，2016YFB0700500），国家自然科学基金（No.51372203，51332004，51571166）和中央高校基本科研业务费专项资金（No.3102015BJ（II）JGZ005）资助项目。 | |
| Abstract: 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. | |
| Keywords: materials genome crystal structure prediction first-principle hafnium monoboride high-temperature stability | |
| 投稿时间：2017-10-28 修订日期：2017-12-26 | |
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| 魏晓婷,曾庆丰,张琪,冯钦颢.一硼化铪的晶体结构预测与构效关系基因[J].无机化学学报,2018,34(3):427-435. | |
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