Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide |
| |
| Affiliation: | 1.School of Science, Wuhan University of Technology, Wuhan 430070, China;2.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China |
| |
| Abstract: | 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. |
| |
| Keywords: | anisotropy ab initio calculation mechanical property deformation mechanism |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
