TY - JOUR
T1 - Structural, electronic and magnetic properties of Ni2XAl (X= V, Cr, Mn, Fe, and Co) Heusler alloys
T2 - An ab initio study
AU - Wang, Yin Kuo
AU - Tung, Jen Chuan
N1 - Funding Information:
The authors acknowledge supports from the China Medical University, Taiwan under Grant no. CMU107-N-32) and Ministry of Science and Technology, Taiwan, R.O.C under Grant no. MOST-107-2112-M-039-002-MY2). They also thank the Institute of Atomic and Molecular Science, Academia Sinica of the Taiwan, R.O.C. and the National Center for High-performance Computing (NCHC) of the Taiwan, R.O.C. for providing CPU time.
Funding Information:
The authors acknowledge supports from the China Medical University, Taiwan under Grant no. CMU107-N-32 ) and Ministry of Science and Technology, Taiwan, R.O.C under Grant no. MOST-107-2112-M-039-002-MY2 ). They also thank the Institute of Atomic and Molecular Science, Academia Sinica of the Taiwan, R.O.C. and the National Center for High-performance Computing (NCHC) of the Taiwan, R.O.C. for providing CPU time.
Publisher Copyright:
© 2019 The Authors
PY - 2020/3
Y1 - 2020/3
N2 - Nickel-based Ni2XAl (X = V, Cr, Mn, Fe, and Co) Heusler alloys for both L21 and L10 crystal structures are studied by using the density functional theory. The magnetization energy and formation energy of Ni2XAl Heusler alloys are calculated. We found that in the ideal L21 structure, ferromagnetic (FM) state is more stable than nonmagnetic (NM) and antiferromagnetic (AF) states, except Ni2VAl. The ground state for Ni2VAl is the nonmagnetic state. The so-called Bain paths method is applied to study the stability of Ni2XAl alloys under tetragonal distortion. We found that Ni2FeAl and Ni2CoAl are possible ferromagnetic shape materials (FSMs). We also found that Ni2CrAl and Ni2CoAl are energetically favorable in the antiferromagnetic state in the L10 structure. To study the stability between L21 and L10 crystal structure, we calculate the cohesive energy for comparison. We also calculate the elastic constants, bulk modulus, shear modulus, and universal elastic anisotropy to study the mechanical stability in L21 and L10 crystal structure. The spin polarization for the L21 structure is calculated whilst the largest spin polarization is smaller than 80%.
AB - Nickel-based Ni2XAl (X = V, Cr, Mn, Fe, and Co) Heusler alloys for both L21 and L10 crystal structures are studied by using the density functional theory. The magnetization energy and formation energy of Ni2XAl Heusler alloys are calculated. We found that in the ideal L21 structure, ferromagnetic (FM) state is more stable than nonmagnetic (NM) and antiferromagnetic (AF) states, except Ni2VAl. The ground state for Ni2VAl is the nonmagnetic state. The so-called Bain paths method is applied to study the stability of Ni2XAl alloys under tetragonal distortion. We found that Ni2FeAl and Ni2CoAl are possible ferromagnetic shape materials (FSMs). We also found that Ni2CrAl and Ni2CoAl are energetically favorable in the antiferromagnetic state in the L10 structure. To study the stability between L21 and L10 crystal structure, we calculate the cohesive energy for comparison. We also calculate the elastic constants, bulk modulus, shear modulus, and universal elastic anisotropy to study the mechanical stability in L21 and L10 crystal structure. The spin polarization for the L21 structure is calculated whilst the largest spin polarization is smaller than 80%.
KW - density functional theory
KW - Elastic constants
KW - Ni-based Heusler alloy
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U2 - 10.1016/j.physo.2019.100008
DO - 10.1016/j.physo.2019.100008
M3 - Article
AN - SCOPUS:85100258449
SN - 2666-0326
VL - 2
JO - Physics Open
JF - Physics Open
M1 - 100008
ER -