Layered compound Nb3SiC2 predicted from first-principles theory
2004 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 85, no 15, 3071-3073 p.Article in journal (Refereed) Published
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 296 Gpa, wich 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 Nb4D-C 2p covalent bonds.
Place, publisher, year, edition, pages
2004. Vol. 85, no 15, 3071-3073 p.
Physical Sciences Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-92690DOI: 10.1063/1.1791734OAI: oai:DiVA.org:uu-92690DiVA: diva2:165861