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

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

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

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.

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

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.

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

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
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.

Alloying and magnetic disordering effects on the phase stability of Co2 Y Ga (Y =Cr, V, and Ni) alloys: A first-principles study

2021 ◽  
Author(s):  
Chun-Mei Li ◽  
Shun-Jie Yang ◽  
Jin-Ping Zhou
Keyword(s):  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Cubic Phase ◽  
Site Preference ◽  
Alloying Effect ◽  
Ni Alloys ◽  
Jahn Teller ◽  
Jahn Teller Effect

Abstract The alloying and magnetic disordering effects on the site occupation, elastic property, and phase stability of Co2 YGa (Y=Cr, V, and Ni) shape memory alloys are systematically investigated by using the first-principles exact muffin-tin orbitals method. It is shown that with increasing the magnetic disordering degree (y), their tetragonal shear elastic constant C' ((C 11 - C 12)/2) of the L21 phase decreases whereas the elastic anisotropy (A) increases, and upon tetragonal distortions the cubic phase gets more and more unstable. Co2CrGa and Co2VGa alloys with y ≥ 0.2 thus can show the martensitic transformation (MT) from L21 to D022 as well as Co2NiGa. In off-stoichiometric alloys, the site preference is controlled by both the alloying and magnetic effects. At the FM state, the excess Ga atom always tends to take the Y sublattice, whereas the excess Co atom favors the Y site when Y=Cr, and the excess Y atom prefers the Co site when Y=Ni. The Ga-deficient Y=V alloys can occur the MT also at the FM state by means of Co or V doping, and the MT temperature (T M ) should increase with their addition. In the corresponding FM Y=Cr alloys, nevertheless, with Co or Cr substituting for Ga, the reentrant MT (RMT) from D022 to L21 is promoted and then T M for the RMT should decrease. The alloying effect on the MT of these alloys is finally well explained by means of the Jahn-Teller effect at the paramagnetic (PM) state. At the FM state, it may originate from the competition between the austenite and martensite about their strength of the covalent banding between Co and Ga as well as Y and Ga.

Magnetic Properties of Ni Alloys for Superconducting Wire Substrates: A First-Principles Study

2009 ◽  
Vol 48 (8) ◽  
pp. 083003 ◽  
Author(s):  
Hiroki Moriwake ◽  
Takeharu Kato ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Tsukasa Hirayama
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Superconducting Wire ◽  
Ni Alloys ◽  
First Principles Study
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