Advances in Materials
Volume 8, Issue 2, June 2019, Pages: 56-60
Received: Mar. 6, 2019;
Accepted: Apr. 11, 2019;
Published: May 9, 2019
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Dongmei Zhang, 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
Lijun Li, North China University of Science and Technology Qian'an College, Tangshan, China
Bo Hou, North China University of Science and Technology Qian'an College, Tangshan, China
Zhiming Li, North China University of Science and Technology Qian'an College, Tangshan, China
Chaofan Sun, North China University of Science and Technology Qian'an College, Tangshan, China
Lei Feng, 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
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.
The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl, Advances in Materials.
Vol. 8, No. 2,
2019, pp. 56-60.
F. Heusler, et al., Deut. Phys. Ges. 1903.5.219.
R. D. James and M. Wuttig. Magnetostriction of Martensite. Philosophical Magazine A. 1998. 77. 1273.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Yanchao Wang, Jian Lv, Li Zhu and Yanming Ma, Phys. Rev. B. 82 (2010) 094116.
Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma, J. Chem. Phys. 137 (2012) 224108.
Shaohua Lu, Yanchao Wang, Hanyu Liu, Maosheng Miao and Yanming Ma, Nat. Commun. 5 (2014) 3666.
J. Kennedy and R. Eberhart, IEEE. Piscataway. NJ. (1995) 1942.