First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase

• The DFT calculations have been performed for Co3(Al,Mo,Nb) with the L12 structure.
• Co3(Al,Mo,Nb) is mechanically stable and possesses intrinsic ductility.
• The shear and Young's moduli of Co3(Al,Mo,Nb) are smaller than those of Co3(Al,W).
• Co3(Al,Mo,Nb) possesses covalent-like bonding

First-principles calculations have been performed to investigate the phase stability, elastic, and thermodynamic properties of Co3(Al,Mo,Nb) with the L12 structure. Calculated elastic constants show that Co3(Al,Mo,Nb) is mechanically stable and possesses intrinsic ductility. It is found that the shear and Young's moduli of Co3(Al,Mo,Nb) are smaller than those of Co3(Al,W). Calculated density of states indicate the existence of covalent-like bonding in Co3(Al,Mo,Nb). Temperature-dependent thermodynamic properties of Co3(Al,Mo,Nb) can be described satisfactorily using the Debye-Grüneisen approach, including entropy, enthalpy, heat capacity and linear thermal expansion coefficient, showing their significant temperature dependences. Furthermore the obtained data can be employed in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.