First-Principles Investigation on Phase Stability, Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

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First-principles study on the electronic structure, magnetic properties and phase stability of alloyed cementite with Cr or Mn

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2010.11.067 ◽

2011 ◽

Vol 323 (7) ◽

pp. 915-919 ◽

Cited By ~ 27

Author(s):

Z.Q. Lv ◽

W.T. Fu ◽

S.H. Sun ◽

X.H. Bai ◽

Y. Gao ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Phase Stability ◽

First Principles ◽

First Principles Study ◽

Alloyed Cementite

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Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling

Physical Review B ◽

10.1103/physrevb.101.174416 ◽

2020 ◽

Vol 101 (17) ◽

Author(s):

Mark Fedorov ◽

Jan S. Wróbel ◽

Antonio Fernández-Caballero ◽

Krzysztof J. Kurzydłowski ◽

Duc Nguyen-Manh

Keyword(s):

Magnetic Properties ◽

Phase Stability ◽

First Principles ◽

Ni Alloys

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Crystal Structure, Phase Stability and Magnetic Properties of Cu-Doped Ni2MnGa Alloys from First-Principles Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.873.3 ◽

2016 ◽

Vol 873 ◽

pp. 3-7

Author(s):

Mei Jie Yang ◽

Jing Bai ◽

Ze Li ◽

Teng Fei Qiu

Keyword(s):

Crystal Structure ◽

Magnetic Properties ◽

Phase Stability ◽

First Principles ◽

Formation Energy ◽

Ferromagnetic State ◽

First Principles Calculations ◽

Ferromagnetic Shape Memory Alloys ◽

Electronic Density ◽

Structure Phase

The effects of Cu addition on the crystal structure, phase stability and magnetic properties of Ni8Mn4-xGa4Cux (x=0, 0.5, 1, 1.5 and 2) ferromagnetic shape memory alloys are systematically investigated by first-principles calculations. The formation energy results indicate that the added Cu preferentially occupies the Mn sites in Ni2MnGa alloy. The formation energy results indicate that ferromagnetic austenite is more stable than the paramagnetic one. The ferromagnetic state becomes instable and paramagnetic state becomes more stable when Mn is gradual substituted by Cu. Furthermore, the electronic density of states gives rise to the difference in the magnetic properties.

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First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

Functional Materials Letters ◽

10.1142/s1793604715500642 ◽

2015 ◽

Vol 08 (06) ◽

pp. 1550064 ◽

Cited By ~ 3

Author(s):

Lin Feng ◽

Wenxing Zhang ◽

Enke Liu ◽

Wenhong Wang ◽

Guangheng Wu

Keyword(s):

Magnetic Properties ◽

Phase Transformation ◽

Electronic Structure ◽

Martensitic Transformation ◽

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

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