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

Qiang Yao, Shun Li Shang, Yong Jie Hu, Yi Wang, Yan Wang, Yu Hong Zhu, Zi Kui Liu

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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.

Original languageEnglish (US)
Pages (from-to)1-7
Number of pages7
StatePublished - Nov 1 2016

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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