Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles

By Zhigang Wu, Xiao-Jia Chen, V. Struzhkin, R. Cohen. 2004

200 citations recorded by the source corpus.

The elastic properties of selected transition-metal (TM) nitrides and carbides in ${B}_{1}$ structure are studied using the ab initio density-functional perturbation theory. We find that (1) the inequality $Bg{G}^{\ensuremath{'}}gGg0$ holds for all these materials, where $B=({C}_{11}+2{C}_{12})∕3$, ${G}^{\ensuremath{'}}=({C}_{11}\ensuremath{-}{C}_{12})∕2$, and $G={C}_{44}$ with ${C}_{ij}$ the elastic constants, and (2) $G$ has large values when the number of electrons per unit cell ${Z}_{V}=8$ or 9. The fitted curve of $G$ vs. ${Z}_{V}$ predicts that rocksalt MoN is unstable, and TM carbonitrides (e.g., $\mathrm{Zr}{\mathrm{C}}_{x}{\mathrm{N}}_{1\ensuremath{-}x}$) and di-TM carbides (e.g., ${\mathrm{Hf}}_{x}{\mathrm{Ta}}_{1\ensuremath{-}x}\mathrm{C}$) have maximum $G$ at ${Z}_{V}\ensuremath{\approx}8.3$.

Subfields: Materials Chemistry, Mechanics of Materials

View Paper: https://www.semanticscholar.org/paper/1043f9d8fa09f15623813eca53631c80eff98947

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In Materials Chemistry

1. S. Khare
2. K. Balasubramanian
3. D. Gall

In Mechanics of Materials

1. S. Khare
2. K. Balasubramanian
3. D. Gall

Citations in the corpus

• Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides (2018, background): “[35,38,55], which may be associated with an increased overlap of det2g orbitals [35,38,56] and the reported decrease in the shear modulus [57].”