Critical behavior of ferromagnetic pure and random diluted nanoparticles with competing interactions: variational and Monte Carlo approaches

The magnetic properties and critical behavior of both ferromagnetic pure and metallic nanoparticles having concurrently atomic disorder, dilution and competing interactions, are studied in the framework of an Ising model. We have used both the free energy variational principle based on the Bogoliubov inequality and Monte Carlo simulation. As a case of study for random diluted nanoparticles we have considered the Fe$_{0.5}$Mn$_{0.1}$Al$_{0.4}$ alloy characterized for exhibiting, under bulk conditions, low temperature reentrant spin glass (RSG) behavior and for which experimental and simulation results are available. Our results allow concluding that the variational model is successful in reproducing features of the particle size dependence of the Curie temperature for both pure and random diluted particles. In this last case, low temperature magnetization reduction was consistent with the same type of RSG behavior observed in bulk in accordance with the Almeida-Thouless line at low fields and a linear dependence of the freezing temperature with the reciprocal of the particle diameter was also obtained. Computation of the correlation length critical exponent yielded the values $\nu=0.926\pm 0.004$ via Bogoliubov and$\nu =0.71\pm 0.04$ via Monte Carlo. This fact indicates that even though thermodynamical models can be indeed used in the study of nanostructures and they can reproduce experimental features, special attention must be paid regarding critical behavior. From both approaches, differences in the $\nu$ exponent with respect to the pure Ising model agree with Harris and Fisher arguments.Comment: 11 pages, 11 figures. Submitted to Phys. Rev.

Magnetic properties and critical behavior of random alfa-FeMnAl alloys: An Ising Monte Carlo study

ABSTRACT: The effect of atomic disorder, dilution, and competing interactions upon the magnetic properties of alfa-FeMnAl alloys with different stoichiometries is addressed by means of the Monte Carlo method. Magnetization per site, specific heat, and magnetic susceptibility were computed as a function of temperature on the basis of a Metropolis dynamics, from which critical exponents were estimated. Simulation was carried out in the frame of a random site-diluted three-dimensional Ising model with nearest-neighbor interactions, where Fe-Fe ferromagnetic and Fe-Mn, Mn-Mn antiferromagnetic interactions, as well as the Al dilutor effect, were taken into account. Results, which are summarized in a magnetic phase diagram, reveal the occurrence of several phases including reentrant and pure spin-glass behaviors below around 11 K, and a ferromagnetic to paramagnetic phase transition at temperatures between 100 K and 400 K. Finally, critical exponents, which are consistent with Harris criterion, are also compared to those obtained in other 3D random Ising models

Tailoring dual reversal modes by helicity control in ferromagnetic nanotubes

We investigate the effects of the competition between exchange (J) and dipolar (D) interactions on the magnetization reversal mechanisms of ferromagnetic nanotubes. Using first atomistic Monte Carlo simulations for a model with Heisenberg spins on a cylindrical surface, we compute hysteresis loops for a wide range of the γ=D/J parameter, characterizing the reversal behavior in terms of the cylindrical magnetization components along the tube length. For γ's close to the value for which helical (H) states are energetically favorable at zero applied field, we show that the hysteresis loops can occur in four different classes that are combinations of two reversal modes with well-differentiated coercivities with probabilities that depend on the tube length and radius. This variety in the reversal modes is found to be linked to the metastability of the H states during the reversal that induces different paths followed along the energy landscape as the field is changed. We further demonstrate that reversal by either of the two modes can be induced by tailoring the nanotube initial state so circular states with equal or contrary chirality are formed at the ends, thus achieving low or high coercive fields at will without changing γ. Finally, the results of additional micromagnetic simulations performed on tubes with a similar aspect ratio show that dual switching modes and its tailoring can also be observed in tubes of microscopic dimensions

Change in the magnetic configurations of tubular nanostructures by tuning dipolar interactions

We have investigated the equilibrium states of ferromagnetic single wall nanotubes by means of atomistic Monte Carlo simulations of a zig-zag lattice of Heisenberg spins on the surface of a cylinder. The main focus of our study is to determine how the competition between short-range exchange (J) and long-range dipolar (D) interactions influences the low temperature magnetic order of the nanotubes as well as the thermal-driven transitions involved. Apart from the uniform and vortex states occurring for dominant J or D, we find that helical states become stable for a range of intermediate values of γ = D/J that depends on the radius and length of the nanotube. Introducing a vorticity order parameter to better characterize helical and vortex states, we find the pseudo-critical temperatures for the transitions between these states and we establish the magnetic phase diagrams of their stability regions as a function of the nanotube aspect ratio. Comparison of the energy of the states obtained by simulation with those of simpler theoretical structures that interpolate continuously between them, reveals a high degree of metastability of the helical structures that might be relevant for their reversal modes

Magnetic properties of Fe0.9-qMn0.1Alq disordered alloys: Theory

ABSTRACT: By using the free-energy variational method based on the Bogoliubov inequality and a diluted and randombond Ising model with nearest-neighbors interactions, we investigate the magnetic phase diagram and some of the magnetic properties of the disordered Fe0.92qMn0.1Alq alloys system. Thus the mean magnetization per site, and hence the average hyperfine magnetic field, are computed. The so-obtained results are compared with room-temperature experimental data obtained by 57Fe Mo¨ssbauer spectroscopy and vibrating sample magnetometry, from which a very good agreement is achieved. Here, the occurrence of a ‘‘critical concentration’’ at 40.0 at.% Al, for which the system passes from a ferromagnetically ordered state to a paramagnetic one, is evidenced. The model allows obtaining an estimate of the exchange energy between Fe-Fe pairs. How this energy depends on the Al concentration and the role of the manganese atoms is also presented and discussed

Study of a magnetorheological fluid submitted to a uniform magnetic field

ABSTRACT: In this work, the rheological and hyperfine properties of a magnetorheological fluid (MRF) under the action of a uniform external magnetic field are analysed. Powders of native mineral magnetite of micrometric particle size, after a pulverization process, form the solute of these fluids. The sizes of these samples are selected by sieving in order to obtain sizes of around 20μm and 45μm. The powders are characterized by means of Mössbauer spectroscopy to analyse their stoichiometry giving rise to a non-stoichiometric magnetite Fe2.96O4 in addition to a hematite component. Result of viscosity and shear stress in the low-speed regime were analysed using the Hershel Buckley method. In particular, the case of surface tension it decreases with the application of a uniform magnetic flux density, which is understood in terms of a phase separation due to the formation of mesoscopic structures, thus decreasing the cohesion force and increasing the adhesion force

Structure and electronic properties of iron oxide clusters : A first-principles study

ABSTRACT: In this study we present results of electronic structure calculations for some iron oxide clusters of the form FenOm on the basis of the GGA+U approximation. The cluster size ranged between 33 and 113 atoms corresponding to length scales between around 7 Å and 12 Å in diameter, respectively. Initial atomic configurations before relaxation were created by considering two different space groups corresponding to the cubic Fd3¯m and monoclinic P2/c symmetries. The charge and the magnetization per atom were computed. In particular, the charge distribution of the cluster relaxed from cubic symmetry and containing 113 atoms reveals a well-defined periodic pattern of Fe pairs consistent with a partial charge-ordering scenario. Results evidence that the ground-state cohesive energy is smaller in the clusters originated from the P2/c symmetry. This fact indicates that at least in the largest cluster, having more tendency to preserve the initial structure, the lowtemperature monoclinic phase is energetically more stable. Clusters starting from monoclinic symmetry are characterized by an insulating state, whereas those optimized from cubic symmetry exhibit a very small electronic gap. Finally, radial and angular distribution functions reveal strong modifications of the starting crystalline structures after relaxation with a tendency of forming cagelike structures

Magnetic effect in viscosity of magnetorheological fluids

ABSTRACT: In this work the study of viscosity is presented for a magnetorheological fluid made from iron oxides micrometre, under an external magnetic field. The material was characterized by magnetic loops in a vibrating sample magnetometer and its crystal structure by X-ray diffraction. The results show that saturation magnetization and coercive field have dependence with the powder size. The material has different crystal structure which lattice parameters were determined by Rietveld refinement. The viscosity of the magnetorheological fluid was measured by a viscometer with rotational symmetry with and without external field. This result evidence a dependency on the size, percentage iron oxide and the applied magnetic field, it is due to the hydrodynamic volume of iron oxide interacts with the external magnetic field, increasing the flow resistance

CARACTERIZACIÓN MAGNÉTICA E HIPERFINA DE LA TRANSFORMACIÓN TÉRMICA CuO - Fe2O3 A Fe3O4

Se presenta un estudio magnético acerca de la transformación térmica de hematita dopada con CuO (Fe2O3 + CuO). El tratamiento térmico se realizó a una temperatura de 375 ± 1 ºC, en una atmosfera controlada compuesta por 20% de hidrogeno y 80% de nitrógeno. Las muestras fueron caracterizadas por espectroscopía Mössbauer a temperatura ambiente, magnetización en función de la temperatura y ciclos de histéresis a 10K. Los resultados sugieren que los campos hiperfinos y los anchos de línea A y B permanecen esencialmente constantes con el aumento de la concentración de CuO, mientras que a la vez surge una componente paramagnética, lo cual es indicativo de la aparición de un precipitado o nueva fase de Fe-Cu, i.e. no hay una incorporación efectiva del cobre en la estructura de la magnetita. La magnetización de saturación cae aproximadamente de 87 emu/g a 78 emu/g, consistente con la presencia de dicha fase paramagnética. Se presenta también un aumento de la coerctividad desde ~576 Oe hasta ~621 Oe con el aumento del %CuO desde 2% hasta 20 %. Tal aumento se atribuye también a dicha fase paramagnética actuando como centro de anclaje de las paredes de dominio, sumado al efecto de anclaje de las posibles vacancias inducidas por el tratamiento térmico. Finalmente, se observa una inversión de la magnetización en la temperatura de Verwey. Los datos sugieren que mediante el método de síntesis empleado se obtienen partículas de magnetita Fe3O4 coexistiendo con precipitados de Fe-Cu, lo cual modifica las propiedades magnéticas y genera un efecto interesante en la magnetización a la temperatura de Verwey.A magnetic study about the thermal transformation of hematite doped with CuO (Fe2O3 + CuO) is presented. The heat treatment was carried out at a temperature of 375 ± 1 ºC, in a controlled atmosphere composed by 20% hydrogen and 80% nitrogen. Samples were characterized by Mössbauer spectroscopy at room temperature, magnetization as a function of temperature and hysteresis loops at 10K. Our results suggest that both the hyperfine fields and linewidths of the A and B sites remain essentially constant with increasing the CuO concentration, while at the same time a paramagnetic component arises, which is indicative of the appearance of a precipitate or a new phase of Fe-Cu, i.e. there is not an effective incorporation of the copper into the structure of the magnetite. The saturation magnetization falls from approximately 87 emu/g to 78 emu/g, consistent with such a paramagnetic phase. Also, an increase in the coercivity from ~576 Oe up to ~621 Oe by increasing the percentage of CuO from 2% up to 20% is observed. Such increase is also attributed to the paramagnetic phase acting as pinning center for domain walls, besides also de pinning effect due to vacancies induced by the thermal treatment. Finally, an inversion of the magnetization in the Verwey temperature is observed. The data suggest that by means of the synthesis method employed, it is possible to obtain Fe3O4 magnetite particles coexisting with precipitates of Fe-Cu, giving rise to a modification in the magnetic properties and generatingan interesting effect in the magnetization at the Verwey temperature

Influencia de la inserción de átomos de Si en la formación del compuesto TiSiN por simulación DFT

Using Density Functional Theory (DFT) SiN and TiN structures were simulated, in order to study the influence of the silicon atoms insertion in the TiN lattice placed on interstitial and substitutional positions in a face centered cubic (FCC) crystalline lattice. Results showed that the SiN - FCC structure is pseudo-stable; meanwhile the tetragonal structure is stable with ceramic behavior. The TiN - FCC structure is stable with ceramic behavior similar to SiN - Tetragonal. 21% silicon atoms insertion in interstitial positions showed high induced deformation, high polarization and Si - N bond formation, indication an amorphous transition that could lead to the production of a material composed from TiN grains or nano-grains embedded in a Si - N amorphous matrix. When including 21% of silicon atoms, substituting titanium atoms, the distribution showed higher stability that could lead to the formation of different phases of the stoichiometric Ti1 -x SixNy compound.Se simularon estructuras del SiN y TiN utilizando Teoría de Funcionales de Densidad (DFT), con el fin de estudiar la influencia de la inserción de átomos de Si en la estructura del TiN en posiciones intersticiales y sustitucionales de una red cristalina cúbica centrada en las caras (FCC). Los resultados mostraron que la estructura SiN-FCC es pseudo estable, mientras que la estructura tetragonal es estable, con comportamiento cerámico. La estructura del TiN-FCC es estable con un comportamiento cerámico similar al del SiN-tetragonal. La inserción de 21% de átomos de Si en posiciones intersticiales, el material mostró alta deformación inducida, alta polarización y formación de enlaces Si-N, indicadores de una transición amorfa que podría producir un compuesto formado por granos o nanogranos de TiN embebidos en una matriz amorfa de Si-N. Mientras que al incluir 21% de Si sustituyendo átomos de Titanio, se observó una distribución más estable, que puede producir diferentes fases del compuesto estequiométrico Ti1-xSixNy