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新型超硬氮化硼，BN和BN：晶体化学与第一性原理研究。

Novel Superhard Boron Nitrides, BN and BN: Crystal Chemistry and First-Principles Studies.

作者信息

Matar Samir F, Solozhenko Vladimir L

机构信息

Lebanese German University (LGU), Jounieh P.O. Box 206, Lebanon.

LSPM-CNRS, Université Sorbonne Paris Nord, 93430 Villetaneuse, France.

出版信息

Molecules. 2024 Aug 27;29(17):4052. doi: 10.3390/molecules29174052.

DOI:10.3390/molecules29174052
PMID:39274899
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11396723/
Abstract

Tetragonal and hexagonal hybrid sp/sp carbon allotropes C were proposed based on crystal chemistry and subsequently used as template structures to identify new binary phases of the B-N system, specifically tetragonal and hexagonal boron nitrides, BN and BN. The ground structures and energy-dependent quantities of the new phases were computed within the framework of quantum density functional theory (DFT). All four new boron nitrides were found to be cohesive and mechanically (elastic constants) stable. Vickers hardness (), evaluated by various models, qualified all new phases as superhard ( > 40 GPa). Dynamically, all new boron nitrides were found to be stable from positive phonon frequencies. The electronic band structures revealed mainly conductive behavior due to the presence of π electrons of sp-like hybrid atoms.

摘要

基于晶体化学提出了四方和六方混合的sp/sp碳同素异形体C，随后将其用作模板结构来识别B-N体系的新二元相，特别是四方和六方氮化硼，即BN和BN。在量子密度泛函理论（DFT）框架内计算了新相的基态结构和与能量相关的量。发现所有四种新的氮化硼都具有内聚性且在力学上（弹性常数）稳定。通过各种模型评估的维氏硬度（）使所有新相都符合超硬（>40 GPa）的标准。在动力学方面，发现所有新的氮化硼从正声子频率来看都是稳定的。电子能带结构显示，由于存在类sp杂化原子的π电子，主要表现为导电行为。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/e8e7c6d8d830/molecules-29-04052-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/0e958ebf3616/molecules-29-04052-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/1d6a9637c0f4/molecules-29-04052-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/99b2d0aa90e4/molecules-29-04052-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/632b914ac7b0/molecules-29-04052-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/0b8e54ccbec4/molecules-29-04052-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/6dedc8fc141c/molecules-29-04052-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/b62f9cdea308/molecules-29-04052-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/e8e7c6d8d830/molecules-29-04052-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/0e958ebf3616/molecules-29-04052-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/1d6a9637c0f4/molecules-29-04052-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/99b2d0aa90e4/molecules-29-04052-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/632b914ac7b0/molecules-29-04052-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/0b8e54ccbec4/molecules-29-04052-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/6dedc8fc141c/molecules-29-04052-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/b62f9cdea308/molecules-29-04052-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c440/11396723/e8e7c6d8d830/molecules-29-04052-g008.jpg

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