First-Principles Investigation of Phase Stability, Elastic and Thermodynamic Properties in L1₂ Co₃(Al,Mo,Ta) Phase

Abstract:

First-principles calculations have been performed to investigate the phase stability, elastic, and thermodynamic properties of Co₃(Al,Mo,Ta) with the L1₂ structure. Calculated elastic constants showed that Co₃(Al,Mo,Ta) is mechanically stable and possesses intrinsic ductility. Young’s and shear moduli of polycrystalline Co₃(Al,Mo,Ta) were calculated using the Voigt-Reuss-Hill approach. It was found that the shear and Young’s moduli of Co₃(Al,Mo,Ta) were smaller than those of Co₃(Al,W). States density indicated the existence of covalent-like bonding in Co₃(Al,Mo,Ta). Temperature-dependent thermodynamic properties of Co₃(Al,Mo,Ta) could 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 could be employed in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.

• Periodical: Materials Science Forum (Volume 898)
• Pages: 438-445
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.898.438
• Online since: June 2017
• Authors: Qiang Yao*, Tong Lu, Qiong Wang, Yan Wang, Yu Hong Zhu
• Keywords: Cobalt-Based Superalloys, Elastic Properties, Electronic Structure, First-Principles Calculations, Phase Stability, Thermodynamic Properties

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