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Optimization of thermal stability and mechanical properties of Mo.sub.2C carbides via multi-element doping: experimental and theoretical calculations

Journal of materials science, 2022-09, Vol.57 (34), p.16352 [Peer Reviewed Journal]

COPYRIGHT 2022 Springer ;ISSN: 0022-2461 ;EISSN: 1573-4803 ;DOI: 10.1007/s10853-022-07693-9

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  • Title:
    Optimization of thermal stability and mechanical properties of Mo.sub.2C carbides via multi-element doping: experimental and theoretical calculations
  • Author: Sun, Chichi ; Zheng, Yong ; Fang, Feng ; Tu, Yiyou ; Jiang, Jianqing ; Zhou, Xuefeng
  • Subjects: Analysis ; Hardness ; Mechanical properties
  • Is Part Of: Journal of materials science, 2022-09, Vol.57 (34), p.16352
  • Description: The physical properties of molybdenum semi-carbide (Mo.sub.2C) that usually serves as reinforced phases of engineering alloys are crucial for mechanical properties of bulk materials. In this work, multi-element doping is employed to modify physical properties of Mo.sub.2C. The thermodynamic stability, mechanical and electronic properties of doped L'3- and ζ-(Mo, M).sub.2C (M = V, Cr, Fe and W) were examined by first-principles calculations and experiments. The results show that W stabilizes both L'3- and ζ-(Mo, M).sub.2C, whereas Cr and Fe destabilize them. Among the four dopants, W greatly enhances the elastic anisotropy and Cr increases the ductility while retaining high hardness. Compared with L'3-(Mo, M).sub.2C, ζ-(Mo, M).sub.2C exhibits higher thermodynamic stability and stronger elastic anisotropy. Multi-element doping alters the relative fractions of covalent, ionic and metallic bonds in the compounds, accounting for the correlation between various dopants and physical properties. Further experiments confirm the structural and compositional dependence of thermal stability, which agrees well with the theoretical predictions.
  • Publisher: Springer
  • Language: English
  • Identifier: ISSN: 0022-2461
    EISSN: 1573-4803
    DOI: 10.1007/s10853-022-07693-9
  • Source: ProQuest Central
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