The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl
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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Authors
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
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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.
Keywords
Heusler Alloy, Band Structure, CALYPSO, Density of States
To cite this article
Dongmei Zhang, Lijun Li, Bo Hou, Zhiming Li, Chaofan Sun, Lei Feng, The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl, Advances in Materials. Vol. 8, No. 2, 2019, pp. 56-60. doi: 10.11648/j.am.20190802.13
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Copyright © 2019 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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