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Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations

Published online by Cambridge University Press:  07 February 2017

Qiang Yao ,
Shun-Li Shang ,
Kang Wang ,
Feng Liu ,
Yi Wang ,
Qiong Wang ,
Tong Lu  and
Zi-Kui Liu
Qiang Yao*
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China; and Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Shun-Li Shang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Kang Wang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA; and State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Shaanxi 710072, People’s Republic of China
Feng Liu
Affiliation:
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Shaanxi 710072, People’s Republic of China
Yi Wang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Qiong Wang
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China
Tong Lu
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China
Zi-Kui Liu
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
*
a) Address all correspondence to this author. e-mail: [email protected]
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Abstract

Phase stability, elastic, and thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) with the L12 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni)3(Al,Mo,Nb) is dynamically stable, and calculated elastic constants indicate that (Co,Ni)3(Al,Mo,Nb) possesses intrinsic ductility. Young’s and shear moduli of the simulated polycrystalline (Co,Ni)3(Al,Mo,Nb) phase are calculated using the Voigt–Reuss–Hill approach and are found to be smaller than those of Co3(Al,W). Calculated electronic density of states depicts covalent-like bonding existing in (Co,Ni)3(Al,Mo,Nb). Temperature-dependent thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) can be described satisfactorily using the Debye–Grüneisen approach, including heat capacity, entropy, enthalpy, and linear thermal expansion coefficient. Predicted heat capacity, entropy, and linear thermal expansion coefficient of (Co,Ni)3(Al,Mo,Nb) show significant change as a function of temperature. Furthermore the obtained data can be used in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.

Keywords

elastic propertieselectronic structuresimulation
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 11 , 14 June 2017 , pp. 2100 - 2108
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

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