Analytic prediction of structural stress-strain relations of microstructured metal

Nanostructured and ultra-fine grained metals have higher strength but extremely limited ductility compared to coarse grained metals. However, their ductility can be greatly improved by introducing a specific range of grain sizes in the microstructures. In the paper, multiscale unit cell approach (UCA) is developed and applied to predict the averaged stress-strain relations of the multiscale microstructure metals. The unit cell models are three-phase structured at different scale lengths of 100 nm, 1 μm and 10 μm with different volume fractions and periodic boundary conditions. The contributions of multi-scale microstructures to the macroscopic structural properties of metals are also studied using a analytic approach—two-step mean-field method (TSMF), where three microstructural parameters are introduced and thus mechanical properties such as strength and ductility are presented as a function of these parameters. For verification of these proposed numerical and theoretical algorithms, the structural properties of the pure nickel with three-grain microstructures are studied and the results from FEA and the proposed theory have good agreement.

Prediction of a superhard carbon-rich C-N compound comparable to diamond

Until now, it has been a challenge both in experiment and in theory to design new superhard materials with high hardness values that are comparable to that of diamond. Here, by using first-principles calculations, we have introduced two new phases for a carbon-rich C-N compound with stoichiometry C3N, which is predicted to be energetically stable or metastable with respect to graphite and solid N2 at ambient pressure. It is found that C3N has a layered structure containing graphitic layers sandwiched with freely rotated N2 molecules. The layer-structured C3N is calculated to transform into a three-dimensional C2221 structure at 9 GPa with sp3-hybridized C atoms and sp2-hybridized N atoms. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the C2221 phase of C3N at ambient pressure. Significantly, first-principles ideal strength calculations indicate that the C2221 phase of C3N is a superhard material with an estimated Vickers hardness (∼76 GPa) comparable to that of diamond (60-120 GPa). The present results shed strong light on designing new superhard materials in the C-N system.