Unexpected ground-state structures and properties of carbon nitride C3N at ambient and high pressures
作者： Qinghua Wu , Qianku Hu , Yiming Hou , Haiyan Wang , Aiguo Zhou
DOI: 10.1016/J.MATDES.2017.11.052
关键词: Phase diagram 、 Thermodynamics 、 Ab initio 、 Phase (matter) 、 Band gap 、 Ground state 、 Materials science 、 Ambient pressure 、 Density functional theory 、 Phonon
摘要: Thermodynamically stable C 3 N phases in the pressure range of 0–100 GPa are searched and calculated by ab initio evolutionary algorithm and density functional theory. Ground-state …
sci-hub.se 参考文章(65)
Hanyu Liu, Quan Li, Li Zhu, Yanming Ma, Superhard polymorphs of diamond-like BC7 Solid State Communications. ,vol. 151, pp. 716- 719 ,(2011) , 10.1016/J.SSC.2011.02.013
Atsushi Togo, Isao Tanaka, First principles phonon calculations in materials science Scripta Materialia. ,vol. 108, pp. 1- 5 ,(2015) , 10.1016/J.SCRIPTAMAT.2015.07.021
R. B. Kaner, MATERIALS SCIENCE: Designing Superhard Materials Science. ,vol. 308, pp. 1268- 1269 ,(2005) , 10.1126/SCIENCE.1109830
Artem R. Oganov, Guang-Rui Qian, Huafeng Dong, Qiang Zhu, The phase diagram and hardness of carbon nitrides Scientific Reports. ,vol. 5, pp. 9870- 9870 ,(2015) , 10.1038/SREP09870
Xiang-Feng Zhou, Jian Sun, Quang-Rui Qian, Xiaoju Guo, Zhongyuan Liu, Yongjun Tian, Hui-Tian Wang, A tetragonal phase of superhard BC2N Journal of Applied Physics. ,vol. 105, pp. 093521- ,(2009) , 10.1063/1.3117521
Julong He, Licong Guo, Xiaoju Guo, Riping Liu, Yongjun Tian, Huitian Wang, Chunxiao Gao, Predicting hardness of dense C3N4 polymorphs Applied Physics Letters. ,vol. 88, pp. 101906- ,(2006) , 10.1063/1.2182109
Vladimir L. Solozhenko, Denis Andrault, Guillaume Fiquet, Mohamed Mezouar, David C. Rubie, Synthesis of superhard cubic BC2N Applied Physics Letters. ,vol. 78, pp. 1385- 1387 ,(2001) , 10.1063/1.1337623
Yinwei Li, Jian Hao, Hanyu Liu, Siyu Lu, John S. Tse, High-Energy Density and Superhard Nitrogen-Rich B-N Compounds. Physical Review Letters. ,vol. 115, pp. 105502- 105502 ,(2015) , 10.1103/PHYSREVLETT.115.105502
Xiao Dong, Artem R. Oganov, Alexander F. Goncharov, Elissaios Stavrou, Sergey Lobanov, Gabriele Saleh, Guang-Rui Qian, Qiang Zhu, Carlo Gatti, Volker L. Deringer, R. Dronskowski, X.-F. Zhou, V. B. Prakapenka, Ivan A. Konôpková, Zuzana, Popov, A. I. Boldyrev, Hui-Tian Wang, A stable compound of helium and sodium at high pressure Nature Chemistry. ,vol. 9, pp. 440- 445 ,(2017) , 10.1038/NCHEM.2716
Fubo Tian, Jinhua Wang, Zhi He, Yanming Ma, Liancheng Wang, Tian Cui, Changbo Chen, Bingbing Liu, Guangtian Zou, Superhard semiconducting C 3 N 2 compounds predicted via first-principles calculations Physical Review B. ,vol. 78, pp. 235431- ,(2008) , 10.1103/PHYSREVB.78.235431