Structural and mechanical properties of platinum carbide.

Abstract

Platinum carbide (PtC) was synthesized under extreme conditions and considered as a potential candidate for superhard materials. However, the unsettled issue concerning the structural identification has impeded the full understanding of its physical and chemical properties. Here, we examine by first-principles calculations the crystal structure under high pressure and ideal strength along several high-symmetry directions under large deformation. The current calculations reveal that the zinc blende structure is the thermodynamically stable phase, and the simulated X-ray diffraction data are in excellent agreement with the experimental pattern. Further strain-stress calculations indicate that anomalous fluctuating behaviors of ideal strength occur in PtC. These results are expected to broaden our understanding of the structural and mechanical properties for other potential superhard materials formed by heavy transition metals and light elements.