Journal article
First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase
Intermetallics, v 78, pp 1-7
Nov 2016
Abstract
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.
•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
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Details
- Title
- First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase
- Creators
- Qiang Yao - Pennsylvania State UniversityShun-Li Shang - Pennsylvania State UniversityYong-Jie Hu - Pennsylvania State UniversityYi Wang - Pennsylvania State UniversityYan Wang - National Supervising & Testing Center for Engineering Composite Materials' Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products' Quality, Nanjing 210007, PR ChinaYu-Hong Zhu - National Supervising & Testing Center for Engineering Composite Materials' Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products' Quality, Nanjing 210007, PR ChinaZi-Kui Liu - Pennsylvania State University
- Publication Details
- Intermetallics, v 78, pp 1-7
- Publisher
- Elsevier; OXFORD
- Number of pages
- 7
- Grant note
- National Natural Science Foundation of China: 51201074 National Science Foundation: DMR-1006557, CMMI-1333999 NSF: OCI-0821527 Direct For Mathematical & Physical Scien; Division Of Materials Research: 1006557 Directorate For Engineering; Div Of Civil, Mechanical, & Manufact Inn: 1333999
This work is funded by the National Natural Science Foundation of China through grant No. 51201074. Q. Yao acknowledges the support from Jiangsu Government Scholarship for Overseas Studies. The efforts at the Pennsylvania State University were partially supported by the National Science Foundation under grants DMR-1006557 and CMMI-1333999. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Institute for CyberScience. Calculations were also carried out on the CyberStar cluster funded by the NSF through Grant No. OCI-0821527.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000386406200001
- Scopus ID
- 2-s2.0-84982145739
- Other Identifier
- 991021931902704721
InCites Highlights
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- Collaboration types
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Metallurgy & Metallurgical Engineering