First-principles study of TiN/SiC/TiN interfaces in superhard nanocomposites


I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Phys. Rev. B ., 2012, #86, P.014110 - 8 pp.


Heterostructures with one monolayer of interfacial SiC inserted between several B1(NaCl)-TiN (001) and (111) slabs are investigated in the temperature range of 0–1400 K using first-principles quantum molecular dynamics (QMD) calculations. The temperature-dependent QMD calculations in combination with subsequent ariable-cell structural relaxation reveal that the TiN(001)/B1-SiC/TiN(001) interface exists as a pseudomorphic B1-SiC layer at temperatures between 0 and 600 K. After heating to 900–1400 K and subsequent static relaxation, the interfacial layer corresponds to a strongly distorted 3C-SiC-like structure oriented in the (111) direction in which the Si and C atoms are located in the same interfacial plane. The Si atoms form fourfold coordinated Si-C 3N1 configurations, whereas the C atoms are located in C-Si3Ti2 units. All (111) interfaces calculated at 0, 300, and 1400 K have the same atomic configurations. For these interfaces, the Si and C layers correspond tothe Si-C network in the (111) direction of 3C-SiC. The Si and C atoms are located in Si-C3N1and C-Si3Ti3configurations, respectively. The ideal tensile strength of all the heterostructures is lower than that of TiN. Acomparison with the results obtained from earlier “static” ab initio density functional theory calculations at 0 K for similar heterostructures shows the great advantage of QMD calculations that reveal the effects of thermal activation on structural reconstructions