A New Ternary Alloy of Cr2CuAl and its Structures

  • Dongmei Zhang
  • Lei Feng
  • Ce Li
  • Fei Wang
  • Li Dong
  • Lizhong Zhang
  • Yunhua Qu
Original Paper

DOI: 10.1007/s10948-017-4121-6

Cite this article as:
Zhang, D., Feng, L., Li, C. et al. J Supercond Nov Magn (2017). doi:10.1007/s10948-017-4121-6
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Abstract

Using the new material structure prediction software CALYPSO, the possible structures of Cr2CuAl were studied; they are P4mm, Pmmm, Immm, P4mmm, I4/mmm, and F-43m crystal structures, all parameters of which were obtained. The F-43M structure, also called Hg2CuTi-type structure, is a high-ordered structure; with this structure, Cr2CuAl is a ferrimagnet with a magnetic moment of 0.45 μB. The F-43M structure is a cubic structure, and the others are all tetragonal structures. Are there phase transitions between the structures as to that in Mn2NiGa? That is an interesting problem to investigate. There has been effort to synthesize Cr2CuAl, but because Al4Cu9 and AlCrCu2 have lower formation enthalpy, Cr2CuAl is difficult to synthesize.

Keywords

Structure prediction Formation enthalpy Crystal structure Density of states Magnetic moment 

Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • Dongmei Zhang
    • 1
  • Lei Feng
    • 1
    • 2
  • Ce Li
    • 3
  • Fei Wang
    • 4
  • Li Dong
    • 2
  • Lizhong Zhang
    • 2
  • Yunhua Qu
    • 2
    • 5
  1. 1.Metallurgy and Energy CollegeNorth China University of Science and TechnologyTangshanChina
  2. 2.Qian’an CollegeNorth China University of Science and TechnologyTangshanChina
  3. 3.Hebei College of Industry and TechnologyShijiazhuangChina
  4. 4.Institute of Power Source & Ecomaterials ScienceHebei University of TechnologyTianjinChina
  5. 5.Northeastern UniversityShenyangChina

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