Abstract
The composition dependences of crystal lattice parameters, bulk moduli, magnetic moments, magnetic exchange parameters, and Curie temperatures in Fe x Ni 2- x Mn 1+ y Al 1- 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 Fe x Ni 2- x Mn 1+ y Al 1- y . Calculated values of lattice parameters, magnetic moments, and Curie temperatures are in a good agreement with other theoretical results and available experimental data.
Highlights
Nowadays, Heusler alloys have attracted a huge interest because of various effects (such as the shape memory, magnetocaloric effect (MCE), exchange bias, and superelasticity) and their potential applications as intelligent functional materials [1-3]
It should be noted that our theoretical lattice parameters for Ni2MnAl and Fe2MnAl are in a good agreement with results obtained from another ab initio calculations [5, 19]
The composition dependence of crystal lattice parameters, bulk moduli, magnetic moments, magnetic exchange parameters, and Curie temperatures of austenite in FexNi2-xMn1+yAl1-y (0.2 x 1.8; 0.0 y 0.6) Heusler alloys have been calculated using a combination of first principles and Monte Carlo approaches
Summary
Heusler alloys have attracted a huge interest because of various effects (such as the shape memory, magnetocaloric effect (MCE), exchange bias, and superelasticity) and their potential applications as intelligent functional materials [1-3]. Novel Fe2+xMn1-xAl Heusler compounds have been intensively investigated by experimentalists and theoreticians [4-6]. These magnetic materials are considered to be very promising for technological applications utilizing their properties such as anomalous behaviours of optical, magnetic and transport properties. Recent experiments have shown that the substitution of 7.5% of Fe for Ni in the Fe51Mn34Al15 results in an enhancement of the superelastic behavior observed over a wide temperature range from 77 to 513 K [9-11]. We can suggest that the families of FexNi2-xMn1+yAl1-y compositions are the promising candidates in the development of multifunctional materials
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