<i>Ab initio</i>calculations of structure and lattice dynamics in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ni</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">Mn</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow></mml:math>shape memory alloys

Büsgen, Thomas; Feydt, Jürgen; Haßdorf, Ralf; Thienhaus, Sigurd; Moske, M.; Boese, Markus; Zayak, Alexey T.; Entel, P.

doi:10.1103/physrevb.70.014111

Cited by 64 publications

(58 citation statements)

References 33 publications

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“…It is seen that lattice constants decrease with increasing Fe content. It should be noted that our theoretical lattice parameters for Ni 2 MnAl and Fe 2 MnAl are in a good agreement with results obtained from another ab initio calculations [5,19].…”

Section: Equilibrium Lattice Parameter and Bulk Modulussupporting

confidence: 79%

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

Загребин

Sokolovskiy

Klyuchnikova

2015

MATEC Web of Conferences

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Abstract. The composition dependences of crystal lattice parameters, bulk moduli, magnetic moments, magnetic exchange parameters, and Curie temperatures in FexNi2-xMn1+yAl1-y (0.2 x 1.8; 0.0 y 0.6) Heusler alloys are investigated with the help of first principles and Monte Carlo calculations. It is shown that equilibrium lattice parameters and MnY-MnZ magnetic exchange interactions increase with increasing Fe content (x). A crossover from ferromagnetic to antiferromagnetic interaction between nearest neighbors MnY and MnZ atoms was observed in compositions with x 1.4 and 0.2 y 0.6. Such magnetic competitive behavior points to a complex magnetic structure in FexNi2-xMn1+yAl1-y. Calculated values of lattice parameters, magnetic moments, and Curie temperatures are in a good agreement with other theoretical results and available experimental data.

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Section: Equilibrium Lattice Parameter and Bulk Modulussupporting

confidence: 79%

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

Загребин

Sokolovskiy

Klyuchnikova

2015

MATEC Web of Conferences

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“…However, the experimental softening is not complete since the phonon frequencies remain finite even at lowest temperature. This could be related to the fact that the composition needed for the martensitic phase transformation to occur in Ni 2 MnAl is slightly offstoichiometric 9 . First-principles calculations observed similar phonon softening of the same acoustic branch in Ni 2 MnIn, Ni 2 MnSb, and Ni 2 MnSn 10,11 .…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the lattice instabilities in Mn₂NiX(X= Al, Ga, In, Sn) magnetic shape memory alloys

Paul

Sanyal

Ghosh

2014

J. Phys.: Condens. Matter

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Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn2NiX (X= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening is observed in the acoustic TA2 branches for all the materials along [ξξ0] directions leading to the instability in the austenite structure which effectively stabilizes into martensitic structure. The reasons behind this softening are traced back to the repulsion from the optical T2g branches and to the nesting features in the Fermi surfaces. The vibrational density of states, the force constants and the elastic moduli are also computed and analyzed, which reconfirm the underlying mechanism behind the instabilities. The results indicate that the phonon anomalies are related to the occurrence of possible pre-martensitic phases which can be quite complex.

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“…% of Mn. 21 But the question of the exact mechanism leading to the AFM order in the B2 structure remains still unanswered although the hypothesis that this is a structural effect is widely assumed in literature. The aim of our letter is to show by firstprinciples calculations that when the B2 structure occurs the smaller neighboring Mn-Mn distance with respect to the L2 1 phase, leads to the stabilization of an AFM interaction as predicted by the Bethe-Slater curve.…”

mentioning

confidence: 99%

Structural-induced antiferromagnetism in Mn-based full Heusler alloys: The case of Ni2MnAl

Galanakis

Şaşıoğlu

2011

Appl. Phys. Lett.

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Ab initiocalculations of structure and lattice dynamics inNi−Mn−Alshape memory alloys

Cited by 64 publications

References 33 publications

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

First-principles study of the lattice instabilities in Mn₂NiX(X= Al, Ga, In, Sn) magnetic shape memory alloys

Structural-induced antiferromagnetism in Mn-based full Heusler alloys: The case of Ni2MnAl

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Ab initiocalculations of structure and lattice dynamics inNi−Mn−Alshape memory alloys

Cited by 64 publications

References 33 publications

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of FexNi2-xMn1+yAl1-yHeusler Alloys

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of FexNi2-xMn1+yAl1-yHeusler Alloys

First-principles study of the lattice instabilities in Mn2NiX(X= Al, Ga, In, Sn) magnetic shape memory alloys

Structural-induced antiferromagnetism in Mn-based full Heusler alloys: The case of Ni2MnAl

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First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

First Principles and Monte Carlo Calculations of Structural and Magnetic Properties of Fe_xNi_2-xMn_1+yAl_1-yHeusler Alloys

First-principles study of the lattice instabilities in Mn₂NiX(X= Al, Ga, In, Sn) magnetic shape memory alloys