摘要
The mechanical properties and deformation mechanisms of boron carbide under a-axis and c-axis uniaxial compression are investigated by ab initio calculations based on the density functional theory.Strong anisotropy is observed.Under a-axis and c-axis compression,the maximum stresses are 89.0 GPa and 172.2 GPa respectively.Under a-axis compression,the destruction of icosahedra results in the unrecoverable deformation,while under c-axis compression,the main deformation mechanism is the formation of new bonds between the boron atoms in the three-atom chains and the equatorial boron atoms in the neighboring icosahedra.
The mechanical properties and deformation mechanisms of boron carbide under a-axis and c-axis uniaxial compression are investigated by ab initio calculations based on the density functional theory.Strong anisotropy is observed.Under a-axis and c-axis compression,the maximum stresses are 89.0 GPa and 172.2 GPa respectively.Under a-axis compression,the destruction of icosahedra results in the unrecoverable deformation,while under c-axis compression,the main deformation mechanism is the formation of new bonds between the boron atoms in the three-atom chains and the equatorial boron atoms in the neighboring icosahedra.
基金
Project supported by the Science Fund from the Ministry of Science and Technology of China(Grant No.2015DFR50650)
the National Natural Science Foundation of China(Grant Nos.51521001,51502220,and 11402183)
the Fundamental Research Funds for the Central Universities of China(Grant Nos.WUT:2016-ZY-066 and WUT:2015IA014)
