Predicting the stability and properties of Lu2AC ceramics (A = Au, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Se, Te): Predicting the stability...: F. Zhang et al.

The rare earth-containing Lu 2 AC (A=Au, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Se, Te) ceramics are studied computationally. The thermal, mechanical, and thermodynamic stabilities are first investigated, where all compounds are stable, and then the electronic, mechanical, and conductive properties are calculated. For Lu 2 AC (A=Si, Ge, Sn, Pb), the Young's modulus and hardness decrease with the increasing atomic number of A element, similarly for Lu 2 AC (A=P, As) and Lu 2 AC (A=Se, Te). However, Lu 2 AC (A=Al, Ga, In) does not follow this trend, first decreasing and then increasing. Overall, Lu 2 GaC is the softest and Lu 2 SeC is the hardest, while Lu 2 SeC is the most electrically conductive, the Lu₂PC is the most thermally conductive and Lu 2 AuC is the least conductive. [ABSTRACT FROM AUTHOR]