Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure

Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure

The structural, stability, mechanical, elastic anisotropy and electronic properties of two ternary light element compounds, B2CO2 and B6C2O5, are systematically investigated. The elastic constants and phonon calculations reveal that B2CO2 and B6C2O5 are both mechanically and dynamically stable at am...

Full description

Bibliographic Details
Main Authors: Liping Qiao, Zhao Jin
Format: Article
Language:English
Published: MDPI AG 2017-12-01
Series:Materials
Subjects:
B-C-O system
stability
mechanical properties
anisotropy
electronic properties
Online Access:https://www.mdpi.com/1996-1944/10/12/1413
id doaj-50e601d01b434a95a20d97d013df444e
record_format Article
spelling doaj-50e601d01b434a95a20d97d013df444e2020-11-25T01:04:45ZengMDPI AGMaterials1996-19442017-12-011012141310.3390/ma10121413ma10121413Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under PressureLiping Qiao0Zhao Jin1Team of Micro & Nano Sensor Technology and Application in High-altitude Regions, Xizang Engineering Laboratory for Water Pollution Control and Ecological Remediation, School of Information Engineering, Xizang Minzu University, Xianyang 712082, ChinaSchool of Information Engineering, Chang’an University, Xi’an 710064, ChinaThe structural, stability, mechanical, elastic anisotropy and electronic properties of two ternary light element compounds, B2CO2 and B6C2O5, are systematically investigated. The elastic constants and phonon calculations reveal that B2CO2 and B6C2O5 are both mechanically and dynamically stable at ambient pressure, and they can stably exist to a pressure of 20 GPa. Additionally, it is found that B2CO2 and B6C2O5 are wide-gap semiconductor materials with indirect energy gaps of 5.66 and 5.24 eV, respectively. The hardness calculations using the Lyakhov-Oganov model show that B2CO2 is a potential superhard material. Furthermore, the hardness of B6C2O5 is 29.6 GPa, which is relatively softer and more easily machinable compared to the B2CO2 (41.7 GPa). The elastic anisotropy results show that B6C2O5 exhibits a greater anisotropy in the shear modulus, while B2CO2 exhibits a greater anisotropy in Young’s modulus at ambient pressure.https://www.mdpi.com/1996-1944/10/12/1413B-C-O systemstabilitymechanical propertiesanisotropyelectronic properties
collection DOAJ
language English
format Article
sources DOAJ
author Liping Qiao
Zhao Jin
spellingShingle Liping Qiao
Zhao Jin
Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
Materials
B-C-O system
stability
mechanical properties
anisotropy
electronic properties
author_facet Liping Qiao
Zhao Jin
author_sort Liping Qiao
title Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
title_short Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
title_full Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
title_fullStr Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
title_full_unstemmed Two B-C-O Compounds: Structural, Mechanical Anisotropy and Electronic Properties under Pressure
title_sort two b-c-o compounds: structural, mechanical anisotropy and electronic properties under pressure
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2017-12-01
description The structural, stability, mechanical, elastic anisotropy and electronic properties of two ternary light element compounds, B2CO2 and B6C2O5, are systematically investigated. The elastic constants and phonon calculations reveal that B2CO2 and B6C2O5 are both mechanically and dynamically stable at ambient pressure, and they can stably exist to a pressure of 20 GPa. Additionally, it is found that B2CO2 and B6C2O5 are wide-gap semiconductor materials with indirect energy gaps of 5.66 and 5.24 eV, respectively. The hardness calculations using the Lyakhov-Oganov model show that B2CO2 is a potential superhard material. Furthermore, the hardness of B6C2O5 is 29.6 GPa, which is relatively softer and more easily machinable compared to the B2CO2 (41.7 GPa). The elastic anisotropy results show that B6C2O5 exhibits a greater anisotropy in the shear modulus, while B2CO2 exhibits a greater anisotropy in Young’s modulus at ambient pressure.
topic B-C-O system
stability
mechanical properties
anisotropy
electronic properties
url https://www.mdpi.com/1996-1944/10/12/1413
work_keys_str_mv AT lipingqiao twobcocompoundsstructuralmechanicalanisotropyandelectronicpropertiesunderpressure
AT zhaojin twobcocompoundsstructuralmechanicalanisotropyandelectronicpropertiesunderpressure
_version_ 1725196236097585152

Similar Items