Phasestability, mechanical properties and lattice thermal conductivity of Ti-2(AlxSn1-x)Csolidsolutions: ADFT study

摘要

The phase stability, mechanical properties and lattice thermal conductivity of the ternary layered ceramic Ti-2(AlxSn1-x)C solid solutions are systematically investigated using the first-principles calculation. Present calculated results indicate that all the Ti-2(AlxSn1-x)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 Ti-2(AlxSn1-x)C compounds are reported. Moreover, Debye temperature and melting point of these compounds are also obtained. Present results predict that all Ti-2(AlxSn1-x)C compounds have a relative high melting point and Debye temperature, indicating that all Ti-2(AlxSn1-x)C compounds possess a rather stiff lattice and good thermal conductivity.