超硬碳化物的第一性原理设计

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.