Abstract
We have studied the electronic structure ofTan+1AlCn (spacegroup P63/mmc,n = 1–3) under uniform compression from 0 to 60 GPa and at temperatures from0 to 1500 K using ab initio calculations. These phases can be characterizedby alternating layers of high and low electron density and are referred toas nanolaminates. At 0 K we observe similar compressibilities in both thea and c directions for all phases investigated. This is unusual for nanolaminates. Based on thedensity of states analysis, we propose that these similar compressibilities may be caused byan increase in Ta–Al and Ta–Ta bonding strength as well as a stronger long-rangeinteraction between TaC–TaC layers. No evidence of a phase transition is observed asthe pressure is increased to 60 GPa. However, as the temperature is increased toapproximately 1000 K without applying pressure, a first-order phase transition occurs inTa3AlC2. These results are relevant for applications ofTan+1AlCn at elevated temperature and pressure.
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