Revealing unusual rigid diamond net analogues in superhard titanium carbides.

ABSTRACT: Transition metal carbides (TMCs) are considered to be potential superhard materials and have attracted much attention. With respect to titanium and carbon atoms, we confirm the pressure-composition phase diagram of the Ti-C system using structure searches and first-principles calculations. We firstly discovered stable TiC₄ which was expected to be synthesized at high pressure, as well as metastable TiC₂ and TiC₃. These layered titanium carbides are diamond net analogues due to the unusual C-layers in the form of puckered graphene-like, diamond-like and double diamond-like C-layers. The existence of diamond-like C-layers might help to understand the formation of diamond. All the studied titanium carbides could be recoverable at ambient pressure and exhibited

SUBMITTER: Xu C 

PROVIDER: S-EPMC9079953 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature