The physical properties of Sc2PbC: A first-principles calculations

Abstract

The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations. The optimized lattice parameters are in agreement with the experimental data. The thermodynamic and mechanical stability of Sc2PbC is verified based on the formation enthalpy and single-crystal elastic constants. By analyzing the polycrystalline elastic moduli, it is found that Sc2PbC is brittle, very soft, easily machinable, and exhibits elastic anisotropy. Finally, thermodynamic properties such as Debye temperatures, thermal conductivity, melting temperature, and the temperature dependence of heat capacity are investigated.

Keywords

• MAB phase borides
• Elastic properties
• Anisotropy
• Thermodynamic properties