Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 s...oftware package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.
Keywords:
boron carbide / B4C, superhard, ab initio / DFT / electronic structure / mechanical properties
Source:
Journal of Innovative Materials in Extreme Conditions, 2020, 1, 1, 19-27
Funding / projects:
Ministry of Education, Science and Technological Development of the Republic of Serbia
TY - JOUR
AU - Jovanović, Dušica
AU - Zagorac, Jelena B.
AU - Matović, Branko
AU - Zarubica, Aleksandra R.
AU - Zagorac, Dejan
PY - 2020
UR - https://vinar.vin.bg.ac.rs/handle/123456789/9939
AB - Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 software package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.
T2 - Journal of Innovative Materials in Extreme Conditions
T1 - Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles
VL - 1
IS - 1
SP - 19
EP - 27
ER -
@article{
author = "Jovanović, Dušica and Zagorac, Jelena B. and Matović, Branko and Zarubica, Aleksandra R. and Zagorac, Dejan",
year = "2020",
abstract = "Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 software package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles",
volume = "1",
number = "1",
pages = "19-27"
}
Jovanović, D., Zagorac, J. B., Matović, B., Zarubica, A. R.,& Zagorac, D.. (2020). Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles. in Journal of Innovative Materials in Extreme Conditions, 1(1), 19-27.
Jovanović D, Zagorac JB, Matović B, Zarubica AR, Zagorac D. Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles. in Journal of Innovative Materials in Extreme Conditions. 2020;1(1):19-27..
Jovanović, Dušica, Zagorac, Jelena B., Matović, Branko, Zarubica, Aleksandra R., Zagorac, Dejan, "Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles" in Journal of Innovative Materials in Extreme Conditions, 1, no. 1 (2020):19-27.
