First-principles prediction of structural, mechanical and magnetic properties in Ni2MnAl

Shunming Yang; Yi Kong; Yong Du; Luming Shen; Yaogen Shen

doi:10.1016/j.commatsci.2016.06.008

Author(s)

Shunming Yang
Yi Kong
Yong Du
Luming Shen
Yaogen Shen

Detail(s)

Original language	English
Pages (from-to)	52-58
Journal / Publication	Computational Materials Science
Volume	123
Online published	28 Jun 2016
Publication status	Published - Oct 2016

Link(s)

DOI	DOI https://doi.org/10.1016/j.commatsci.2016.06.008 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-84976428126&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(9dbdda57-f05a-44f9-af31-18162d63ec11).html

Abstract

The possible magnetic shape memory effect in full Heusler-type Ni₂MnAl compound was investigated by first-principles calculations. At first, essential physical properties of five Ni—Mn—Al compounds were calculated. It was found that the magnetic moment contributes significantly to the stability of Ni—Mn—Al compounds. Elastic properties of Ni₂MnAl were also calculated, revealing that the material is ductile. A phase transformation of Ni₂MnAl occurred by using tensile tests after ∼20.7% elongation. Finally, based on the results of the calculated total energy, stress and magnetic moment of Ni₂MnAl along Bain path at equilibrium and under various volume ratios, we found that although there is no shape memory effect of Ni₂MnAl at equilibrium, this effect emerges when the original cell is compressed to some degree without applying very high pressures.

Research Area(s)

Bain path, First-principles calculations, Mechanical properties, Ni2MnAl, Shape memory effect

Citation Format(s)

[ RIS ] [ BibTeX ]

First-principles prediction of structural, mechanical and magnetic properties in Ni₂MnAl. / Yang, Shunming; Kong, Yi; Du, Yong et al.
In: Computational Materials Science, Vol. 123, 10.2016, p. 52-58.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Yang, S, Kong, Y, Du, Y, Shen, L & Shen, Y 2016, 'First-principles prediction of structural, mechanical and magnetic properties in Ni₂MnAl', Computational Materials Science, vol. 123, pp. 52-58. https://doi.org/10.1016/j.commatsci.2016.06.008

Yang, S., Kong, Y., Du, Y., Shen, L., & Shen, Y. (2016). First-principles prediction of structural, mechanical and magnetic properties in Ni₂MnAl. Computational Materials Science, 123, 52-58. https://doi.org/10.1016/j.commatsci.2016.06.008

Yang S, Kong Y, Du Y, Shen L, Shen Y. First-principles prediction of structural, mechanical and magnetic properties in Ni₂MnAl. Computational Materials Science. 2016 Oct;123:52-58. Epub 2016 Jun 28. doi: 10.1016/j.commatsci.2016.06.008

Yang, Shunming ; Kong, Yi ; Du, Yong et al. / First-principles prediction of structural, mechanical and magnetic properties in Ni₂MnAl. In: Computational Materials Science. 2016 ; Vol. 123. pp. 52-58.