Mechanical properties and electronic structure of Ta4AlC3
Abstract
The mechanical properties and electronic structure of Ta4AlC3 have been studied using the first-principles calculations. Optimized structural parameters of the crystal structure and the calculated bulk modulus are in good agreement with the experimental data. The calculated bulk modulus reaches up to 262.40 GPa, which is the largest among all the known materials with MAX phases in the literature, the band-structure and the density of states suggest that Ta4AlC3 is metallic. Further analysis shows that the alternating stacks of relatively strong Ta-C bonding and weak Ta-Al bonding lead to the large bulk modulus of Ta4AlC3, but softening in shear.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2007
- Bibcode:
- 2007APS..MAR.R1283W