Wang, Jian-Tao Chen, Changfeng Mizuseki, Hiroshi 2024-01-19T16:03:44Z 2024-01-19T16:03:44Z 2021-09-02 2020-11-10 2469-9950 https://pubs.kist.re.kr/handle/201004/117851 We report on the finding of a hard carbon structure in body centered cubic (I2(1)3) symmetry that possesses an extremely high bulk modulus (386 GPa) and Vickers hardness (60 GPa) comparable to that of c-BN and diamond. This carbon phase has a 14-atom primitive cell in an all-sp(3) a bonding network comprising five-membered rings, making it a truly full-fledged pentadiamond. Total energy calculations show that it is more stable than the previously reported diamondlike six-membered-ring bonded BC8 and BC12 carbon phases. Electronic band structure calculations show that it is an insulator with an indirect band gap of 5.64 eV. Simulated x-ray diffraction patterns and lattice parameters provide an excellent match to the previously unexplained distinct diffraction peaks found in carbon soot. The present results establish a distinct type of carbon phase and offer insights into its outstanding structural, mechanical, and electronic properties. English AMER PHYSICAL SOC HIGH-PRESSURE DIAMOND CLASSIFICATION ALLOTROPES GRAPHENE HARDNESS Body centered cubic carbon BC14: An all-sp(3) bonded full-fledged pentadiamond Article 10.1103/PhysRevB.102.184106 1 Physical Review B, v.102, no.18 Physical Review B 102 18 scie scopus 000588222600003 2-s2.0-85096110394 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article HIGH-PRESSURE DIAMOND CLASSIFICATION ALLOTROPES GRAPHENE HARDNESS allotrope of carbon Pentadiamond bulk modulus density functional theory phonon calculation