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The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl

Received: Mar. 06, 2019    Accepted: Apr. 11, 2019    Published: May 09, 2019
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Abstract

The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, but there is little study of the Cr based Heusler alloys. In order to find new Heusler alloys, Cr2AgAl and Cr2ZnAl are studied by first principles. Using the CALYPSO software, the crystal structure of Cr2AgAl is found to be F-43m, the lattice parameter is a=6.1100 Å, it is a Heusler alloy, and the density of states and the bands structure have been studied, showing it is a metal conductor and not a magnet. The X-ray diffraction result of the alloy was also obtained by calculating, the two peaks at 25 degree and 29 degree, represent the (111) and (200), and the existence of these two peaks implies an ordered atom structure formed. This X-ray result can be used to guide the experimental synthesis of this alloy material.The crystal structure of Cr2ZnAl is P4mm, the lattice parameter is a=b=2.97300 Å, c= 6.02320 Å, it is not a Heusler alloy, and it is also a metal conductor and not a magnet from the results of its density of states and the bands structure.

DOI 10.11648/j.am.20190802.13
Published in Advances in Materials ( Volume 8, Issue 2, June 2019 )
Page(s) 56-60
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Heusler Alloy, Band Structure, CALYPSO, Density of States

References
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[2] R. D. James and M. Wuttig. Magnetostriction of Martensite. Philosophical Magazine A. 1998. 77. 1273.
[3] J. Pierre, R. V. Skolozdra, Yu. K. Gorelenko and M. Kouacou. From nonmagnetic semiconductor to itinerant ferromagnet in the Ti Ni Sn-Ti Co Sn series. J. Magn. Magn. Mater.1994. 134. 95.
[4] R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow. New class of materials: Half- metallic ferromagnets. Phys. Rev. Lett. 1983. 50. 2024-2027.
[5] S. J. Murray, M. Marioni, S. M. Allen, R. C. O’Handley and T. A. Lograsso. 6% magnetic-field-induced strain by twin-boundary motion in ferromagnetic Ni-Mn-Ga. Appl. Phys. Lett. 2000.77.886.
[6] A. Dönni, P. Fischer, F. Fauth, P. Convert, Y. Aoki, H. Sugawara and H. Sato. Antiferromagnetic ordering in the cubic superconductor Yb Pd2Sn. Physica B. 1999. 259.705-706.
[7] V. A. Chernenko, E. Cesari, V. V. Kokorin, and I. N. Vitenko, Scripta Metllurgica et Materialia. The development of new ferromagnetic shape-memory alloys in Ni-Mn-Ga system. 1995. 33.1239.
[8] K. Ullakko, J. K. Huang, C. Kantner, R. C. O’Handley and V. V. Kokorin. Large magnetic-field-induced strains in Ni2MnGa single crystals. Applied Physics Letters. 1996. 69. 1966-1968.
[9] G. H. Wu, C. H. Yu, L. Q. Meng, J. L. Chen, F. M. Yang, S. R. Qi, W. S. Zhan, Z. Wang, Y. F. Zheng, and L. C. Zhao. Giant magnetic-field-induced strains in Heusler alloy NiMnGa with modified composition. Appl. Phys. Lett. 1999. 75. 2990-2992.
[10] Mokhtari, M., Dahmane, F., Zekri, L. et al. Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni). J Supercond Nov Magn. (2018). 31. 2991-2998.
[11] El Amine Monir, M., Ullah, H., Baltach, H. et al. Half-metallic Ferromagnetism in Novel Rh 2 -based Full-Heusler Alloys Rh 2 FeZ (Z = Ga and In). J Supercond Nov Magn. (2018). 31. 2233-2239.
[12] Paudel, R. and Zhu, J. Theoretical Study of Structural, Magnetic, Elastic, Phonon, and Thermodynamic Properties of Heusler Alloys Fe2CrX (X = Al, Ga). J Supercond Nov Magn. (2018). 31. 1791-1798.
[13] Drief, M., Guermit, Y., Benkhettou, N. et al. First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In). J Supercond Nov Magn. (2018). 31. 1059-1065.
[14] Zhang, L., Cheng, Z. X., Wang, X. T. et al. First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule. J Supercond Nov Magn (2018). 31. 189-196.
[15] Kervan, S. & Kervan, N. Half-Metallic Properties of the CrZrZ (Z = In, Sn, Sb, and Te) Half-Heusler Compounds by Ab Initio Calculations. J Supercond Nov Magn. (2017). 30. 657-664.
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  • APA Style

    Dongmei Zhang, Lijun Li, Bo Hou, Zhiming Li, Chaofan Sun, et al. (2019). The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl. Advances in Materials, 8(2), 56-60. https://doi.org/10.11648/j.am.20190802.13

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    ACS Style

    Dongmei Zhang; Lijun Li; Bo Hou; Zhiming Li; Chaofan Sun, et al. The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl. Adv. Mater. 2019, 8(2), 56-60. doi: 10.11648/j.am.20190802.13

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    AMA Style

    Dongmei Zhang, Lijun Li, Bo Hou, Zhiming Li, Chaofan Sun, et al. The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl. Adv Mater. 2019;8(2):56-60. doi: 10.11648/j.am.20190802.13

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  • @article{10.11648/j.am.20190802.13,
      author = {Dongmei Zhang and Lijun Li and Bo Hou and Zhiming Li and Chaofan Sun and Lei Feng},
      title = {The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl},
      journal = {Advances in Materials},
      volume = {8},
      number = {2},
      pages = {56-60},
      doi = {10.11648/j.am.20190802.13},
      url = {https://doi.org/10.11648/j.am.20190802.13},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.am.20190802.13},
      abstract = {The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, but there is little study of the Cr based Heusler alloys. In order to find new Heusler alloys, Cr2AgAl and Cr2ZnAl are studied by first principles. Using the CALYPSO software, the crystal structure of Cr2AgAl is found to be F-43m, the lattice parameter is a=6.1100 Å, it is a Heusler alloy, and the density of states and the bands structure have been studied, showing it is a metal conductor and not a magnet. The X-ray diffraction result of the alloy was also obtained by calculating, the two peaks at 25 degree and 29 degree, represent the (111) and (200), and the existence of these two peaks implies an ordered atom structure formed. This X-ray result can be used to guide the experimental synthesis of this alloy material.The crystal structure of Cr2ZnAl is P4mm, the lattice parameter is a=b=2.97300 Å, c= 6.02320 Å, it is not a Heusler alloy, and it is also a metal conductor and not a magnet from the results of its density of states and the bands structure.},
     year = {2019}
    }
    

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  • TY  - JOUR
    T1  - The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl
    AU  - Dongmei Zhang
    AU  - Lijun Li
    AU  - Bo Hou
    AU  - Zhiming Li
    AU  - Chaofan Sun
    AU  - Lei Feng
    Y1  - 2019/05/09
    PY  - 2019
    N1  - https://doi.org/10.11648/j.am.20190802.13
    DO  - 10.11648/j.am.20190802.13
    T2  - Advances in Materials
    JF  - Advances in Materials
    JO  - Advances in Materials
    SP  - 56
    EP  - 60
    PB  - Science Publishing Group
    SN  - 2327-252X
    UR  - https://doi.org/10.11648/j.am.20190802.13
    AB  - The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, but there is little study of the Cr based Heusler alloys. In order to find new Heusler alloys, Cr2AgAl and Cr2ZnAl are studied by first principles. Using the CALYPSO software, the crystal structure of Cr2AgAl is found to be F-43m, the lattice parameter is a=6.1100 Å, it is a Heusler alloy, and the density of states and the bands structure have been studied, showing it is a metal conductor and not a magnet. The X-ray diffraction result of the alloy was also obtained by calculating, the two peaks at 25 degree and 29 degree, represent the (111) and (200), and the existence of these two peaks implies an ordered atom structure formed. This X-ray result can be used to guide the experimental synthesis of this alloy material.The crystal structure of Cr2ZnAl is P4mm, the lattice parameter is a=b=2.97300 Å, c= 6.02320 Å, it is not a Heusler alloy, and it is also a metal conductor and not a magnet from the results of its density of states and the bands structure.
    VL  - 8
    IS  - 2
    ER  - 

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Author Information
  • North China University of Science and Technology Metallurgy and Energy College, Tangshan, China; North China University of Science and Technology Qian'an College, Tangshan, China

  • North China University of Science and Technology Qian'an College, Tangshan, China

  • North China University of Science and Technology Qian'an College, Tangshan, China

  • North China University of Science and Technology Qian'an College, Tangshan, China

  • North China University of Science and Technology Qian'an College, Tangshan, China

  • North China University of Science and Technology Metallurgy and Energy College, Tangshan, China; North China University of Science and Technology Qian'an College, Tangshan, China

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