Bonding and classification of nanolayered ternary carbides
Abstract
We have investigated the elastic properties of nanolayered M2AC , with M=Ti , Zr, Hf, V, Nb, Ta, Cr, Mo, W and A=Al , Ga, Ge, Sn, by ab initio calculations. We suggest that M2AC can be classified into two groups: One where the bulk modulus of the binary MC is conserved and another group where the bulk modulus is decreased. This classification can be understood in terms of coupling between MC and A layers, which is defined by the valence electron population. These results may have implications for the understanding of properties and the performance of this class of solids.
- Publication:
-
Physical Review B
- Pub Date:
- September 2004
- DOI:
- 10.1103/PhysRevB.70.092102
- Bibcode:
- 2004PhRvB..70i2102S
- Keywords:
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- 64.75.+g;
- 71.20.-b;
- Solubility segregation and mixing;
- phase separation;
- Electron density of states and band structure of crystalline solids