Layered compound Nb3SiC2 predicted from first-principles theory

Grechnev, A.; Li, S.; Ahuja, R.; Eriksson, O.; Jansson, U.; Wilhelmsson, O.
October 2004
Applied Physics Letters;10/11/2004, Vol. 85 Issue 15, p3071
Academic Journal
A previously unobserved ternary carbide, Nb3SiC2, belonging to the family of the so-called Mn+1AXn or MAX phases is predicted from first-principles calculations. It has a theoretical bulk modulus of 269 Gpa, which is much higher than that of Ti3SiC2. The new phase is metastable with a formation energy of +0.02 eV/atom. We suggest that the phase may possibly be synthesized using thin film technology. The chemical binding of Nb3SiC2 is investigated using the balanced crystal orbital overlap population indicator and it is found to be dominated by the formation of Nb 4d–C 2p covalent bonds.


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