First principles study of post-boron carbide phases with icosahedra broken  

作　　者：Ming-Wei Chen Zhao Liang Mei-Ling Liu Uppalapati Pramod Kumar Chao Liu Tong-Xiang Liang 陈明伟;梁钊;刘美玲;Uppalapati Pramod Kumar;刘超;梁彤祥(Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000,China)

机构地区：[1]Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000,China

出　　处：《Chinese Physics B》2020年第10期214-221,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 51871114 and 12064013);the Natural Science Foundation of Jiangxi Province, China (Grant No. 20202BAB214010);the Research Foundation of the Education Department of Jiangxi Province, China (Grant Nos. GJJ180433 and GJJ180477);the Open Funds of the State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, China (Grant No. 201906);the Ganzhou Science and Technology Innovation Project, China (Grant No. 201960);the Jiangxi University of Science and Technology Scientific Research Starting Foundation, China (Grant No. jxxjbs17053).

摘　　要：Boron carbide (B4C) is a rhombic structure composed of icosahedra and atomic chains, which has an important application in armored materials. The application of B4C under super high pressure without failure is a hot spot of research. Previous studies have unmasked the essential cause of B4C failure, i.e., its structure will change subjected to impact, especially under the non-hydrostatic pressure and shear stress. However, the change of structure has not been clearly understood nor accurately determined. Here in this paper, we propose several B4C polymorphs including B4C high pressure phases with non-icosahedra, which are denoted as post-B4C and their structures are formed due to icosahedra broken and may be obtained through high pressure and high temperature (HPHT). The research of their physical properties indicates that these B4C polymorphs have outstanding mechanical and electrical properties. For instance, aP10, mC10, mP20, and oP10-B4C are conductive superhard materials. We hope that our research will enrich the cognition of high pressure structural deformation of B4C and broaden the application scope of B4C.

关 键 词：boron carbide structural transformation icosahedra broken physical properties first principles 

分 类 号：TQ163[化学工程—高温制品工业]