Computational Condensed Matter 16 (2018) e00338

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Computational Condensed Matter

journal homepage: http://ees.elsevier.com/cocom/default.asp

Monte Carlo study of the magnetization reversal times in a core/shell

magnetic nanoparticle
C.D. Acosta-Medina a, J.D. Alzate-Cardona b, *, E. Restrepo-Parra b
a
Departamento de Matema ticas y Estadística, Universidad Nacional de Colombia, Sede Manizales, A.A. 127, Manizales, Colombia
b
Departamento de Física y Química, Universidad Nacional de Colombia, Sede Manizales, A.A. 127, Manizales, Colombia

a r t i c l e i n f o a b s t r a c t

Article history: In this work, we present an investigation of the magnetization reversal times for a ferromagnetic/anti-
Received 10 August 2018 ferromagnetic core/shell nanoparticle, by means of Monte Carlo simulations. The magnetic behavior of
Received in revised form the nanoparticle was evaluated with a classical Heisenberg Hamiltonian, which includes terms for the
24 September 2018
exchange interaction, external magnetic field interaction and uniaxial anisotropy. We determined the
Accepted 24 September 2018
magnetization reversal times for the core and core interface, when the system is initially ordered and it is
subjected to a negative magnetic field. We computed the influence of the core/shell exchange interaction,
as well as the core anisotropy, core size and temperature dependence on the reversal times. It was found
that there exists a strong influence of core/shell exchange interaction on the core sites reversal time.
These parameters influence the reversal time in different ways. In general, the increment of the tem-
perature and the core/shell exchange interaction produce a faster magnetization reversal. Moreover, the
core interface reverses faster than the core bulk. On the other hand, the reversal time depends on the
anisotropy and the uncompensated sites in the shell interface. In this way, it is possible to control the
core reversal time in these kind of nanoparticles by means of the core/shell interface.
© 2018 Published by Elsevier B.V.

1. Introduction
Magnetic nanostructure systems have been strongly studied
both experimentally and theoretically [1]. In particular, core/shell
nanoparticles have attracted the attention of the scientific com-
munity due to their potential applications in recording media,
magnetic sensors, biomedical and environmental applications [2].
Moreover, understanding the behavior of these systems at nano-
scale is a big challenge for science. In particular, ferromagnetic/
antiferromagnetic core/shell nanoparticles have attracted interest
due to their several applications, because these kind of materials
exhibit phenomena like exchange bias or compensation behavior
[1,3,4]. One of the potential features of the magnetic nanoparticles
is the magnetization reversal mechanism, because, according to
this feature, the nanoparticle could be proposed for applications in
recording media or hyperthermia treatments [5,6]. One of the key
points such as a magnetic nanoparticle could be employed in hy-
perthermia treatment is the Brownian and Ne el relaxation times
[1,7e9]. In the Neel rotation, the magnetic moment rotates while
* Corresponding author.
E-mail address: jdalzatec@unal.edu.co (J.D. Alzate-Cardona).
the particle remains fixed. This rotation is due to the spontaneously
reversing of the magnetization from one easy direction to other
one. On the other hand, in the Brownian rotation, the magnetic
moment remains fixed with respect to the crystalline axes while
the particle rotates. This rotation is due to the rotation of the torque
generated by the interaction of the magnetic field with the
magnetization and, therefore, the particle rotates as a whole
[7,10e12]. The Brownian relaxation time depends on the environ-
ment where the nanoparticle is found and on the volume of the
nanoparticle. This time tends to dominate over the Ne el relaxation
when the nanoparticle has high volume and the environment ex-
hibits low viscosity [7,13]. On the other hand, the Ne el relaxation
time is related with the reversal time of the nanoparticle under an
energy barrier [14,15]. The behavior of the Ne el relaxation time is
explained with Arrhenius law, who proposed that this time is
directly proportional to the energy barrier and inversely propor-
tional to the temperature [2,16]. The Ne el relaxation time tends to
dominate over the Brownian relaxation in single-domain nano-
particles [7]. One mechanism to produce heat, in hyperthermia, is
by means of Ne el relaxation, due to rapidly occurring changes in the
direction of magnetic moments [5,7,17]. In this way, it is valuable to
invest effort on studying the relaxation times for the magnetization

https://doi.org/10.1016/j.cocom.2018.e00338
2352-2143/© 2018 Published by Elsevier B.V.
2 C.D. Acosta-Medina et al. / Computational Condensed Matter 16 (2018) e00338

for different systems, in order to propose materials for specific

applications.
Monte Carlo simulations have been proposed for studying the
magnetic systems at atomic scale [18e20]. This method has been
employed to compute the magnetization relaxation time under a
thermal assisted process [21,22]. Moreover, the magnetic behavior
of core/shell nanoparticles has been investigated by means of
Monte Carlo simulations [23e26]. These works concluded that
there are many factors that influence the exchange bias phenom-
enon in this kind of nanoparticles, like the shape and size of the
core, the magnetic interface coupling and the surface ions. In this
way, the interfacial region plays an important role in the magnetic
behavior of the core/shell nanoparticles and, therefore, in their
magnetization reversal process. However, it is necessary to study
the magnetization reversal process in core/shell nanoparticles by
means of computational simulations. For this reason, efforts have
been devoted to understand the influence of the shell region on the
core region in magnetic core/shell nanoparticles, employing Monte
Carlo simulations. Even though the time in the simulations is
measured in Monte Carlo steps, the scaling properties, as singu-
larities in time, and the magnetic behavior should be unchanged for
the different algorithms [27].
The work is organized as follows: In section 2, we describe the
model of the magnetic core/shell nanoparticle and the method
employed to compute the magnetization reversal times. In section
3, we present the numerical results and discussion. Finally, in
section 4 we present the conclusions.

Fig. 1. Schematic representation of the core/shell nanoparticle with Rc ¼ 12 muc and

2. Model and method L ¼ 30 muc. Core and shell are represented by red and blue colors (color online). (For
interpretation of the references to color in this figure legend, the reader is referred to
We have considered a ferromagnetic/antiferromagnetic core/ the Web version of this article.)
shell nanoparticle system with a simple cubic lattice (SC). The shell
shape was fixed in a cube in order to minimize the effects produced
by the uncompensated shell ions [25] as well as the loss of neigh- the dipolar energy is around 100 times smaller than exchange
bors on the surface. Fig. 1 shows a schematic representation of a energy [29].
nanoparticle with core radius Rc ¼ 12 magnetic unit cells (muc) We performed the simulations using the Monte Carlo method
inscribed inside a cube of length L ¼ 30 muc. In this case, due to the with a single-spin flip Metropolis algorithm [31]. Data was gener-
system has a SC structure, a muc corresponds to a single atomic ated from averaging a number of 20 independent simulations with
magnetic site. Periodic boundary conditions were not employed in different random numbers. It is worth to say that the spins were
order to model a nanoparticle system. However, L was fixed to 30 updated by means of an Adaptive move, which kept the percentage
muc in order to avoid size effects and only focus on the core effects. of accepted spin moves close to 50% adjusting adaptively the width
Above this value, both the critical temperature and the coercive of the spin moves [32]. Other moves are proposed by other authors
field does change significantly [28]. The magnetic behavior of the in order to minimize the reversal time [18,21,33]. However, the
system was modeled by a classical Heisenberg Hamiltonian, which qualitative behavior must be the same, independently of the
includes terms for exchange interaction, uniaxial anisotropy and employed move.
external magnetic field, and is given by The time dependent subsystem magnetizations are defined by
X X X * +
H ¼ Jij S i ,S j  ki ðS i ,uz Þ2  H S i ,uz (1)  cX
ore 
1  
〈i;j〉 i i Mcore ðtÞ ¼  Si (2)
Nc  
i
where 〈i; j〉 means sum over nearest neighbors, Jij is the exchange
constant, which takes the values of Jcc , Jss and Jint for the in- * +
 core int 
teractions between core-core, shell-shell and core-shell, respec- 1  X 
Mint
core ðtÞ ¼  Si (3)
tively. S i and S j are the spins for the sites labeled by i and j, N int  
core i
respectively, ki is the uniaxial anisotropy constant, which takes the
values of kc and ks for the sites of the core and shell, respectively, uz where Mcore ðNcore Þ and Mint int
core ðN core Þ are the magnetizations
is the canonical vector in the z-direction and H is the external (amount of ions) of the core and core interface, respectively.
magnetic field intensity. In order to compute the magnetization reversal time, an initial
For the simulations, we fixed Jcc ¼ 1:0, Jss ¼ 0:5Jcc and configuration is proposed in order to model a field cooling process.
ks ¼ 0:5Jcc taking into account that these values are similar to those This configuration was computed as proposed by Evans et al. [34].
employed to describe Co/CoO nanoparticles [29,30].  Moreover,
 we In this way, assuming that the field cooling process was made with
established the spin norm at one, such that S i  ¼ S j  ¼ 1:0. a magnetic field in the z-direction, the core spins are pointing in the
Magnetostatic (dipolar) interactions were neglected in the positive z-direction ðS i ¼ ð0; 0; 1ÞÞ. For the shell spins, there are
Hamiltonian because the nanoparticles employed in this study are two possible configurations ð[Y[Y or Y[Y[Þ due to the high
small and, therefore, they are in the single domain regime, where anisotropy of the shell ions. Thus, we computed the energy for
 C.D. Acosta-Medina et al. / Computational Condensed Matter 16 (2018) e00338
these two possible configurations and the configuration that min-
imizes the energy, under the proposed Hamiltonian parameters,
was established. By means of this process, the field cooling process
can be avoided, saving computational time [29]. The magnetic field
was applied in the negative z-direction in order to reverse the
system magnetization. After a certain time and applying a field
intensity sufficiently negative, the core and core interface magne-
tizations will reverse. The shell bulk remains invariant due to its
high anisotropy. The time needed to make the magnetization in the
z-component zero, is named the reversal time ðtÞ. This implies that
there are two reversal times (core and core interface). This is
because the regions do not reverse at the same time rate. Hence, the
reversal time was computed as
M za ðt ¼ ta Þ ¼ 0
where Mza and ta are the magnetization in the z-component and
the reversal time, respectively, for the sites of the a region, being a
equal to core or core interface.
It is worthy to mention that the spin directions were update
within a small cone in order to avoid large changes and to
approximate a dynamic move.
2.1. Results and discussion
Fig. 2 shows the Jint dependence of t for kc =Jcc ¼ 0:1, Rc ¼
12:0 muc, kB T=Jcc ¼ 0:001 for different values of H. Fig. 2a shows
the behavior of the reversal time of the core sites. There are several
aspects that can be observed. First of all, for Jint =Jcc ¼ 0:0, there is no
interaction between the core and shell and, therefore, the system
behaves like an isolated ferromagnetic nanoparticle. For this case,
the reversal time for the core interface is lower than that for the
core, because the core interface has a smaller coordination number
and, therefore, it has lower exchange energy, which increases the
reversal probability. On the other hand, as Jint increases in magni-
tude, the reversion times increase until a certain point and then,
they start to decrease. This initial increment is due to the linear
energy barrier imposed by Jint [3], which requires more time in
order to produce the reversal. However, as Jint increases in
magnitude, the uncompensated shell interface ions pushes the core
to the opposite direction, since to the shell anisotropy is higher than
that for the core. For this reason, the reversal times become smaller
Fig. 2. Jint dependence of t for the (a) core and (b) core interface, for kc =Jcc ¼ 0:1, Rc ¼ 12:0 muc and kB T=Jcc ¼ 0:001 for different values of H.
3
and the magnetization reversal starts by the core interface (see
Fig. 2b). Additionally, as H becomes more negative, the reversal
time for the different regions decreases. This behavior is because at
high negative values of H, the system acquires more energy from
the external magnetic field, which is then used to overpass the
energy barrier imposed by the exchange interaction.
Fig. 3 shows the kc dependence of t for Jint =Jcc ¼  0:5,
Rc ¼ 12:0 muc and kB T=Jcc ¼ 0:001 for different values of H. It is
possible to visualize that as kc increases, t increases monotonically.
This is due to the energy barrier increases as kc increases, producing
a large time in order to produce the magnetization reversal. The
reversal time obeys the exponential Arrhenius-Ne el law for this
kind of materials [16,17], where the relaxation time is exponentially
proportional to the anisotropy. Moreover, the core interface re-
(4) verses faster than the core bulk due to the strong influence between
the core/shell interface. Finally, as H becomes more negative, the
system acquires more energy from the magnetic external field and
requires less time in order to revert the magnetization. Hence, the
reversal time decreases as H reaches high negative values.
Fig. 4 shows the Rc dependence of t for Jint =Jcc ¼  0:5, kc =Jcc ¼
0:1 and kB T=Jcc ¼ 0:001 for different values of H. The reversal times
do not exhibit trend as Rc increases. In general, the magnetization
reversal starts in the core interface (see Fig. 4b). However, the
magnetization reversal depends in a high extent on the amount of
uncompensated sites in the shell interface ðUN int core Þ, as it is showed
in Fig. 4c. In this way, the higher the uncompensated shell interface,
the higher the reversal time. This is due to the ions in the shell
interface pin to the core interface and, therefore, more time is
required to revert the core interface. For instance, at Rc ¼ 8 muc,
the nanoparticle has the shell interface highly uncompensated and,
therefore, the reversal time is high for this value.
Fig. 5a and b shows the dependence of tcore and tint core , respec-
tively, for different values of Jint and T. At low temperatures and low
Jint , more time is required for reversing the core magnetization.
However, at low temperatures and high values of Jint , less time is
needed in order to revert the core and the core interface magne-
tizations (Fig. 2a and b, respectively). On the other hand, as the
temperature increases, the reversal times decrease. This is due to
the thermal assisted reversal process [21]. Moreover, it is possible
to observe that, in general, tint core is smaller than tcore , which in-
dicates that the reversal process is started in the interface.
4 C.D. Acosta-Medina et al. / Computational Condensed Matter 16 (2018) e00338

Fig. 3. kc dependence of t for the (a) core and (b) core interface, for Jint =Jcc ¼  0:5, Rc ¼ 12:0 muc and kB T=Jcc ¼ 0:001 for different values of H.

Fig. 4. Rc dependence of t for the (a) core and (b) core interface, for Jint =Jcc ¼  0:5, kc =Jcc ¼ 0:1 and kB T=Jcc ¼ 0:001 for different values of H, and (c) Rc dependence of tint
core and
UN int
core .
 C.D. Acosta-Medina et al. / Computational Condensed Matter 16 (2018) e00338 5

Fig. 5. Jint and T dependence of t for the (a) core and (b) core interface, for kc =Jcc ¼ 0:1, Rc ¼ 12:0 muc and H=Jcc ¼  0:5.

Fig. 6. kc and T dependence of t for the (a) core and (b) core interface, for Jint =Jcc ¼  0:5, Rc ¼ 12:0 muc and H=Jcc ¼  0:5.

Figs. 5a and 6b show the dependence of tcore and tint core ,
respectively, for different values of kc and T. It is possible to visualize
that, for a fixed value of T, as kc increases, the reversal times in-
crease. This is due to the high energy barrier imposed by the
anisotropy. On the other hand, for a fixed value of kc , as T increases,
the reversal times decrease. This is due to the fact that thermal
energy reduces the energy barrier and, therefore, the system can
revert the magnetization faster. Finally, it is possible to observe
again that tint
core is smaller than tcore . Hence, the magnetization
reversal is dominated by the interfacial region in core/shell FM/
AFM nanoparticles. However, it is worthy to mention that this
result could vary in the case where the shell exhibits other mag-
netic ordering. Deep studies are required to clarify the influence of
the interfacial region in the magnetization reversal process in core/
shell nanoparticles with different magnetic ordering.
2.2. Conclusions
We computed the influence of the core/shell exchange interaction,
as well as the core anisotropy, core size and temperature, on the
reversal times. It was found that there is a strong influence of the
core/shell exchange interaction in the reversal times. Moreover, it is
possible to reduce the core reversal time increasing the core/shell
exchange interaction. This phenomenon was analyzed in terms of
energy barriers. On the other hand, the reversal times increase as
the core anisotropy increases, due to the fact that the energy barrier
is directly proportional to the anisotropy. Moreover, there is not a
clear trend between the core size and the reversal times. However,
the reversal time depends on the amount of uncompensated sites
in the shell interface, as well as the core size. For this reason, the
magnetization reversal is started in the shell and propagated to the
core bulk. Finally, it was observed that the temperature, in all the
cases, produces a faster reversal process due to the thermal assisted
magnetization reversal phenomenon. In this way, in these kind of
nanoparticles, it is possible to control the core reversal time by
means of the core/shell interface.

In this work, we investigated the magnetization reversal times

for a ferromagnetic/antiferromagnetic core/shell nanoparticle. Acknowledgments
Uniaxial anisotropy was employed for the sites. We have studied
the core and core interface magnetizations reversal times when the This work was supported by the project “Caldas Bioregio n,
system is initially ordered and a negative magnetic field is applied. Fortalecimiento de CTel en Biotecnología para el Departamento de
6 C.D. Acosta-Medina et al. / Computational Condensed Matter 16 (2018) e00338
Caldas apoyado por infraestructura computacional avanzada y
trabajo colaborativo” and the Caldas Government through the
Colombian Regalías project No. 08112013-0621. Simulations in this
work were done using resources provided by the Open Science Grid
[35], which is supported by the National Science Foundation and
the U.S. Department of Energy's Office of Science. We acknowledge
support from COLCIENCIAS under the program Jo venes Inves-
tigadores e Innovadores por la Paz 2017 (Grant No. 775), and the
n Nacional de Investigaciones of the Universidad Nacional
Direccio
de Colombia (Grant No. 40859).
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