Volume 2, Issue 4
First-principles study of electronic and magnetic properties and tetragonal distortion of the Heusler alloy Mn2NiAl

Li-Jin Luo, Chong-Gui Zhong, Jing-Huai Fang, Peng-Xia Zhou, Yong-Lin ZhaoXue-Fan Jiang

J. At. Mol. Sci., 2 (2011), pp. 368-376.

Published online: 2011-02

Preview Full PDF 67 2548
Export citation
  • Abstract

The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of Mn_2NiAl are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of Mn_2NiAl in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy A and B sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, Mn_2NiAl alloys exhibit a stable martensitic phase near c/a = 1.24. In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in Mn_2NiAl, Mn_2NiAl alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct d-d exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of d-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the Mn_2NiAl alloys show ferrimagnetism. The findings strongly suggests that Mn_2NiAl alloys would behave like a magnetic shape memory alloy.

  • Keywords

first-principles tetragonal distortion martensite phase transformation ferrimagnetism

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

luolijin1964@126.com (Li-Jin Luo)

  • BibTex
  • RIS
  • TXT
@Article{JAMS-2-368, author = {Luo , Li-Jin and Zhong , Chong-Gui and Fang , Jing-Huai and Zhou , Peng-Xia and Zhao , Yong-Lin and Jiang , Xue-Fan}, title = {First-principles study of electronic and magnetic properties and tetragonal distortion of the Heusler alloy Mn2NiAl}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {4}, pages = {368--376}, abstract = {The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of Mn_2NiAl are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of Mn_2NiAl in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy A and B sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, Mn_2NiAl alloys exhibit a stable martensitic phase near c/a = 1.24. In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in Mn_2NiAl, Mn_2NiAl alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct d-d exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of d-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the Mn_2NiAl alloys show ferrimagnetism. The findings strongly suggests that Mn_2NiAl alloys would behave like a magnetic shape memory alloy.}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.021911.041411a}, url = {http://global-sci.org/intro/article_detail/jams/8171.html} }
TY - JOUR T1 - First-principles study of electronic and magnetic properties and tetragonal distortion of the Heusler alloy Mn2NiAl AU - Luo , Li-Jin AU - Zhong , Chong-Gui AU - Fang , Jing-Huai AU - Zhou , Peng-Xia AU - Zhao , Yong-Lin AU - Jiang , Xue-Fan JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 368 EP - 376 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.021911.041411a UR - https://global-sci.org/intro/article_detail/jams/8171.html KW - first-principles KW - tetragonal distortion KW - martensite phase transformation KW - ferrimagnetism AB - The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of Mn_2NiAl are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of Mn_2NiAl in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy A and B sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, Mn_2NiAl alloys exhibit a stable martensitic phase near c/a = 1.24. In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in Mn_2NiAl, Mn_2NiAl alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct d-d exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of d-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the Mn_2NiAl alloys show ferrimagnetism. The findings strongly suggests that Mn_2NiAl alloys would behave like a magnetic shape memory alloy.
Li-Jin Luo , Chong-Gui Zhong , Jing-Huai Fang , Peng-Xia Zhou , Yong-Lin Zhao & Xue-Fan Jiang . (2019). First-principles study of electronic and magnetic properties and tetragonal distortion of the Heusler alloy Mn2NiAl. Journal of Atomic and Molecular Sciences. 2 (4). 368-376. doi:10.4208/jams.021911.041411a
Copy to clipboard
The citation has been copied to your clipboard