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 variable-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${}_3$N${}_1$ configurations, whereas the C atoms are located in C-Si${}_3$Ti${}_2$ 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 to the Si-C network in the (111) direction of $3C$-SiC. The Si and C atoms are located in Si-C${}_3$N${}_1$ and C-Si${}_3$Ti${}_3$ configurations, respectively. The ideal tensile strength of all the heterostructures is lower than that of TiN. A comparison 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.

• Received 20 April 2012

DOI:https://doi.org/10.1103/PhysRevB.86.014110