The hardness and ideal strength of P-carbon, i.e., a new carbon phase for the cold-compressed carbon with an orthogonal structure recently proposed and named as P-carbon, are investigated by means of first-principles ...The hardness and ideal strength of P-carbon, i.e., a new carbon phase for the cold-compressed carbon with an orthogonal structure recently proposed and named as P-carbon, are investigated by means of first-principles calculations. The strength calculations reveal that the failure mode in P-carbon is dominated by the tensile type. The ideal tensile strength of P-carbon is calculated to be 76.T GPa in the [001] direction, which is higher than that of the previously known most stable Z-carbon, of 71.4 GPa. Meanwhile, the theoretical Vickers hardness of P-carbon is estimated as 89 GPa, which is comparable with that of diamond. Especially, two types of bonds in P-carbon with hardness values of 114 GPa and 105 GPa are significantly stronger than those of diamond. The results provide insight into exploration of the ultra-hard P-carbon for potentially technological applications.展开更多
基金Support by the National Natural Science Foundation of China under Grant No 21403188the Natural Science Foundation of Hebei Province under Grant No B20150396+1 种基金the Autonomic Research Project of Yanshan University under Grant No 14LGA017the Key Technology Research and Development Program of Qinhuangdao under Grant No 201401A025
文摘The hardness and ideal strength of P-carbon, i.e., a new carbon phase for the cold-compressed carbon with an orthogonal structure recently proposed and named as P-carbon, are investigated by means of first-principles calculations. The strength calculations reveal that the failure mode in P-carbon is dominated by the tensile type. The ideal tensile strength of P-carbon is calculated to be 76.T GPa in the [001] direction, which is higher than that of the previously known most stable Z-carbon, of 71.4 GPa. Meanwhile, the theoretical Vickers hardness of P-carbon is estimated as 89 GPa, which is comparable with that of diamond. Especially, two types of bonds in P-carbon with hardness values of 114 GPa and 105 GPa are significantly stronger than those of diamond. The results provide insight into exploration of the ultra-hard P-carbon for potentially technological applications.
