Ab initio study of the electronic structure and elastic properties of Al₅C₃N

【摘要】 We investigate the electronic structure,chemical bonding and elastic properties of the hexagonal aluminum car-bonitride,Al 5 C 3 N,by ab initio calculations.Al 5 C 3 N is a semiconductor with a narrow indirect gap of 0.81 eV.The valence bands below the Fermi level (E F) originate from the hybridized Al p-C p and Al p-N p states.The calculated bulk and Young’s moduli are 201 GPa and 292 GPa,which are slightly lower than those of Ti 3 SiC 2.The values of the bulk-to-shear-modulus and bulk-modulus-to-c 44 are 1.73 and 1.97,respectively,which are higher than those of Ti 2 AlC and Ti 2 AlN,indicating that Al 5 C 3 N is a ductile ceramic.更多还原

【Abstract】 We investigate the electronic structure,chemical bonding and elastic properties of the hexagonal aluminum car-bonitride,Al 5 C 3 N,by ab initio calculations.Al 5 C 3 N is a semiconductor with a narrow indirect gap of 0.81 eV.The valence bands below the Fermi level (E F) originate from the hybridized Al p-C p and Al p-N p states.The calculated bulk and Young’s moduli are 201 GPa and 292 GPa,which are slightly lower than those of Ti 3 SiC 2.The values of the bulk-to-shear-modulus and bulk-modulus-to-c 44 are 1.73 and 1.97,respectively,which are higher than those of Ti 2 AlC and Ti 2 AlN,indicating that Al 5 C 3 N is a ductile ceramic.更多还原