超硬碳化物的第一性原理设计.pdfVIP

Ultrastiff carbides uncovered in first principles Chen Zhouwen 1，Gu Mingxia 1，Sun Changqing 1 ，Zhang Xinyu 2 ，Liu Riping 2 1. School of Electrical and Electronic Engineering，Nanyang Technological University ，Singapore （639798 ） 2. Key Laboratory of Metastable Materials Science Technology，Yanshan University ， Qinhuangdao （066004 ） E-mail ：ecqsun@.sg，riping@ Abstract We have computationally designed ultraincompressible materials namely rhenium carbide in the WC and NiAs structure with a very high shear modulus. The corresponding calculated bulk modulus is comparable with that of diamond. Especially for the WC typed rhenium carbide (ReC), the incompressibility along the c-axis is demonstrated to exceed the linear incompressibility of diamond. The unique mechanical properties would make it suitable for applications under extreme conditions. Keywords ：superhard materials，first prnciple caculations 1. Introduction Searching for hard materials are all along the aspiration of science and engineering studies. Nowadays, this exploration mainly focus on the following aspects: compounds composed of light elements 1 as boron, carbon, nitrogen and oxygen (B-C-N-O systems) such as cubic BN, B C, B O,C N , cubic BC N . 4 6 3 4 2 The intrinsically strong and directional covalent bonds of the light elements would lead to tight, three- dimensional networks with extreme resistance