Phase stability, mechanical properties and lattice thermal conductivity of Ti2(AlxSn1−x)C solid solutions: A DFT study

Abstract

The phase stability, mechanical properties and lattice thermal conductivity of the ternary layered ceramic Ti2(Al[Formula: see text]Sn[Formula: see text])C solid solutions are systematically investigated using the first-principles calculation. Present calculated results indicate that all the Ti2(Al[Formula: see text]Sn[Formula: see text])C solid solutions are thermodynamic and elastically stable and all these compounds are identified as brittle materials. The temperature dependence of lattice thermal conductivity and the minimum thermal conductivity of the Ti2(Al[Formula: see text]Sn[Formula: see text])C compounds are reported. Moreover, Debye temperature and melting point of these compounds are also obtained. Present results predict that all Ti2(Al[Formula: see text]Sn[Formula: see text])C compounds have a relative high melting point and Debye temperature, indicating that all Ti2(Al[Formula: see text]Sn[Formula: see text])C compounds possess a rather stiff lattice and good thermal conductivity.