Modelling and Simulation in Materials Science and Engineering

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Effects of external magnetic field on the solidification process in

Nd–Fe–B alloy: phase-field simulation
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 Modelling and Simulation in Materials Science and Engineering
Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 (12pp) https://doi.org/10.1088/1361-651X/aa9fce

Effects of external magnetic field on the

solidification process in Nd–Fe–B alloy:
phase-field simulation
Z K Feng, Y Hong, G Wang , X H Wu and D C Zeng
School of Materials Science and Engineering, South China University of Technology,
Guangzhou 510640, People’s Republic of China

E-mail: msgwang@scut.edu.cn

Received 24 September 2017, revised 28 November 2017

Accepted for publication 7 December 2017
Published 22 January 2018

Abstract
The isothermal solidification [liquid→T1 (Nd2Fe14B)+α-Fe+amorphous
phase] of supercooled Nd–Fe–B alloy was simulated by a phase-field method,
and the effects of external magnetic field on microstructural evolution were
investigated. It was demonstrated that an external magnetic field could refine
grains, promote formation of texture and inhibit formation of the amorphous
phase during the solidification process. Further, the demagnetization curves of
various microstructures solidified under different conditions were calculated
by micromagnetic simulations. It was found that the magnetic properties of
Nd–Fe–B magnets could be improved by the effects of a magnetic field on
solidification structures.

Keywords: Nd–Fe–B alloy, Phase-field method, External magnetic field,

Microstructural evolution

(Some figures may appear in colour only in the online journal)

1. Introduction

Until now, sintering and bonding have been the the main techniques for processing Nd–Fe–B
magnets; the copper mold casting method that provides a simpler and more economical
approach to develop bulk permanent magnets has been adopted to produce Nd–Fe–B magnets
[1, 2]. However, use of the casting method is limited by the poor magnetic properties of
products, which rely strongly on the materials’ microstructures. Many studies have focused
on the effects of component substitutions in directly cast Nd–Fe–B magnets in order to get
fine and homogeneous microstructures, which could favor better magnetic properties [3–8].
But few have considered that preferable structures can be achieved by applying an outfield

0965-0393/18/025012+12$33.00 © 2018 IOP Publishing Ltd Printed in the UK 1

Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

(e.g. a magnetic field) in cast Nd–Fe–B magnets. Recently, many researchers have worked on
the effects of an external magnetic field (EMF) on phase transformation in various materials
[9–14]. For Nd–Fe–B based alloys it has been reported that an EMF can facilitate the
formation of soft magnetic phases during the crystallization of an amorphous precursor, thus
improving the soft magnetic properties of alloys [15, 16]. Wang et al [17, 18] concluded that
the grains can be refined in an EMF during the casting process, therefore the magnetic
properties, especially coercivity, can be enhanced. In this study, phase-field and micro-
magnetic simulations were implemented to study the effects of an EMF on the solidification
microstructures and magnetic properties, respectively, in a cast Nd–Fe–B alloy.
In the last few decades, the phase-field method (PFM) has become a significant simu-
lation tool for modeling the phase transformation process and the corresponding micro-
structural evolution. This approach has successfully been applied to investigate multi-phase
solidification [19, 20] and the effects of an EMF on various alloys [21–25]. However, there
have been no reports of PFM being used to investigate the solidification behavior of Nd–Fe–B
alloys in an EMF.
Here a multi-phase-field model [19, 20] was expanded, with the introduction of magnetic
energy, to kinetic equations and nucleation energy. The formation of an amorphous phase was
also taken into consideration in the model. We assumed that Nd–Fe–B melt was quenched
very quickly to stay in the liquid state and then kept at a certain temperature to solidify. The
solidification process was investigated by the phase-field method based on a real thermo-
dynamic database [26, 27], and the simulation results were compared with the experimental
observations. Taking Nd7.57Fe88.65B3.78 (at.%) alloy as the research object, the T1 (Nd2Fe14B)
and α-Fe phases in the iron-rich Nd–Fe–B alloy were responsible for the magnetic properties
[28]. By modeling the process by which T1, α-Fe and amorphous phases were solidified from
liquid in an EMF, we focused on microstructural evolution during the isothermal solidifi-
cation of the supercooled Nd–Fe–B melt and hoped to clarify the effects of factors induced by
the EMF (e.g. nucleation energy and diffusion activation energy) on solidification micro-
structure. Combined with micromagnetic simulation, the influence of the EMF on magnetic
properties was also investigated.

2. Simulation model

2.1. Chemical free energy

The phase variables ηi (i=1 to n) were introduced to describe different phases (liquid, T1, α-
Fe and amorphous phases) and different grains (T1 and α-Fe). Concentration variables cf
(f = Nd, Fe, B) represented the atomic fractions of Nd, Fe and B, respectively. Then the
Gibbs energy of liquid and α-Fe could be expressed as
i
Gchem = å cf 0Gfi + RT å cf ln (cf) + ex
Gi (1)
f = Nd,Fe,B f = Nd,Fe,B

N N
ex
G i = c Nd c Fe å (c Nd - c Fe ) j( j)L Nd,Fe
f
+ c Fe c B å (c Fe - c B ) j( j)L Fe,B
j = 0,1,... j = 0,1,...
N
+ c Nd c B å (c Nd - c B ) j( j)L Nd,B
f
+ c Nd c B c Fe ( j)L Nd,Fe,B
f
(2)
j = 0,1,...

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

where 0Gfi is the molar Gibbs energy of pure element f in structural state i. The Gibbs energy
of intermetallic compound T1 and thermodynamic parameters in the expression can be
obtained from thermodynamic data [27].
The free energy of the amorphous phase can be expressed as [29, 30]
Gamor = G L + RTg ln (1 + a) f (t ) (3)

f (t ) = 1-9.916 7285 ´ 10-1t -1 - 1.117 377 79 ´ 10-1t 3 - 4.966 123 49 ´ 10-3t 9

- 1.11737779 ´ 10-3t 15 for t 1
= - 1.054 436 89 ´ 10-1t -5 - 3.347 418 16 ´ 10-3t -15
- 7.029 579 24 ´ 10-4t -25 for t 1
( 4)

t = T Tg (5)
where Tg is the glass transition temperature that can be calculated by Tg=(0.5∼0.8) Tm
[29] and was set as 767 K here.

2.2. Magnetic energy

It was worth mentioning that in this work all grains were regarded as having a single-domain
structure under the assumption of nanoscale grain size. At the simulation temperature, T1 and
α-Fe phases behaved as ferromagnets, and magnetocrystalline anisotropy energy and
demagnetizing field energy were induced by spontaneous magnetization in single-domain
grains with sizes were less than the critical size. With an EMF applied, Zeeman energy is
introduced to the system. Exchange energy was set to be zero since magnetic moments stayed
parallel in single-domain grains.
The Zeeman energy can be given as

EZeeman = - m 0 òV MS H ⋅ m (r) dV . (6)

For the T1 phase in a tetragonal structure, the magnetocrystalline anisotropy energy is

expressed by [31]

òV [K1
T1 T1
Eanis = sin2 q + K2T1 sin4 q ] dV . (7)

For the α-Fe phase in a cubic structure, the magnetocrystalline anisotropy energy is written as
a - Fe
Eanis = òV [K1a (a12 a22 + a22 a32 + a12 a32) + K2a a12 a22 a32 ] dV . (8)

The demagnetizing field energy can be given as

m m
2 V ò
Ed = - 0 MS Hd m (r ) dV = 0 NMS2 dV
2 V ò (9 )

where m(r) is the unit magnetic moment vector, H is the EMF vector, Hd is the
demagnetizing field vector and K1T1, K2 T1, K1 a and K2 a are the first- and second-order
anisotropy constants for T1 and α-Fe, respectively. The direction cosine of magnetization was
set as (α1, α2, α3) for α-Fe and θ is the angle between the directions of easy axis and
magnetization for T1. N is the demagnetizing factor. In this paper, the focus is on the influence
of an EMF on nucleation and microstructural evolution at the initial stage of growth when the
shape of the grains could be assumed to be spherical; therefore, N was set as 1/3. The total
magnetic energy is given as

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

E mag = EZeem + Eanis + Ed. (10)

Remarkably, the magnetic energy of α-Fe includes two terms: internal magnetic energy
In a- Fe a- Fe a- Fe
Emag and external magnetic energy ExtEmag . The external magnetic energy ExtEmag was
In a- Fe
calculated by the above expressions (6), (8)–(10). The internal magnetic energy Emag is
available in [26, 32]. Therefore, the magnetic energy of α-Fe can be expressed by
a - Fe a - Fe Ext a - Fe
E mag = InEmag + Emag . (11)

2.3. Total free energy of the system

With the magnetic energy introduced to the system energy [33], the total free energy of the
system can be expressed as [19]
⎧ N N

òV ⎨⎩iå
⎪
Gsys = ⎪
h (hi) Gchem
i
+ å wij h i2 h 2j
=1 i¹j
N ⎛k ⎞ N ⎫
+ å ⎜ ∣ hi hj - hj hi ∣2 ⎟ + å 1 mag ⎬ dV
ij ⎪
f ( h ) E i
(12)
i¹j ⎝ 2 ⎠ ⎭
⎪
i=1

where ωij and kij are the measurements for the height of double-well potential and gradient
energy coefficient between ηi and ηj, respectively. f (ηi) is the volume fraction of structural
state i and is approximated as h(ηi) here, as motivated by Koyama et al [24]. The function
h(ηi) is given as
h (hi) = h i3 (10 - 15hi + 6h i2). (13)

2.4. Evaluation of the nucleation rate

The homogeneous nucleation process was considered in [30, 34]. The magnetic energy of the
liquid phase was ignored. When a ferromagnetic grain precipitates from liquid in EMF, the
bulk free energy change as the driving force of nucleation would include two terms: Gibbs
free energy change (ΔGV=GS−GL) and magnetic energy change
(DEmag = EmagS L
- Emag S
= Emag ). With the effects of an EMF, the magnetic energy terms are
introduced to the calculation of critical nucleation energy ΔG* and nucleation probability I as
follows [35]:
4 3
DG = pr (DG V + E mag
S
) + 4pr 2sS - L (14)
3
2sS - L
r⁎ = - S
(15)
DG V + E mag

1 ⁎ 1
DG ⁎ = A sS - L = (4pr *2) sS - L (16)
3 3
DG⁎ Q
I = I0 e- kT ⋅ e- kT . (17)
The activation energy Q in this study is regarded as the activation energy in liquid, QL, since
the solidification process was considered.

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

Table 1. Parameters in the simulations.

Quantity Symbol Value

Interface energy σS-L 0.25 J m−2

σα-T1 0.20 J m−2
σα-α 0.144 J m−2
σT1-T1 0.17 J m−2
Saturation magnetization MST1 1.25×106 J m−3 [31]
MSa- Fe 1.70×106 J m−3 [31]
MSamor 0.4×106 J m−3 [41]
Anisotropy constants K1T1, K2T1 4.3×106, 0.65×106 J m−3 [31]
K1a- Fe 4.8×103 J m−3 [31]
Diffusivity coefficients DL 2.0×10−6×exp(−QL/RT) m2 s–1
DS 1.3×10−6×exp(−QS/RT) m2 s–1
Activation energy QL 1 eV
QS 1.5 eV
Molar volume Vm 12×10−6 m3 mol−1
Mesh size Δx 1.0×10−9 m
Interface thickness δ 5×10−9 m
Time step Δt 10−10 s
Total system size nx×ny 500×500

2.5. Governing equations and simulation parameters

The multi-phase-field model was adopted as [36, 37]

⎛ dG dGsys ⎞
= - å Mij ⎜⎜ ⎟
¶hi N

dhj ⎟⎠
sys
- (18)
¶t j=1 ⎝ dhi

⎧ ⎡ ⎛ dGsys ⎞ ⎤ ⎫
⋅ ⎨Mc (h ) ⎢c (1 - c) ⎜ ⎟⎥⎬
¶c
= (19)
¶t ⎩ ⎣ ⎝ dc ⎠ ⎦ ⎭

where Mij and Mc(η) are the dynamical coefficients for phase and concentration field,
respectively. Interfacial energy can be calculated by σ=aDSf T N1/3Vm 2/3 [38, 39].
The software OOMMF (Object Oriented MicroMagnetic Framework) [40] was adopted
for the micromagnetic simulations. The parameters of magnetic properties are provided in
[31, 41]. Some parameters of Nd–Fe–B alloys were not available and were assumed on the
basis of the study of Fe–B alloys by Wu et al [30]. Referring to related micromagnetic studies
[41], the amorphous phase was considered as a soft magnetic phase with much weaker
magnetic properties. The simulation parameters are listed in table 1.

3. Simulation results and discussion

3.1. Effects of an EMF on grain size

It is generally recognized that the reason for grain refinement induced by an EMF is the
decrease of the nucleation potential barrier ΔG* of ferromagnetic T1 and α-Fe phases due to

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

Figure 1. Microstructure morphologies with the effects of different EMF intensities on

nucleation energy at the 50 000th simulation step. Green, red, purple and yellow
symbolize T1, α-Fe, amorphous phases and boundaries, respectively.

Figure 2. Microstructure morphologies of Nd7.57Fe88.65B3.78 alloy with the effects of

EMF on nucleation energy and under the action of different activation energies at the
50 000th simulation step. Green, red, purple and yellow symbolize T1, α-Fe,
amorphous phases and boundaries, respectively. EMF density and activation energy
are shown on the bottom of images.

the introduction of magnetic energy [17, 18], as in equations (13)–(16). Thus nucleation rate I
was raised. With only the effect of the EMF on nucleation potential energy ΔG* considered,
solidification microstructures at 516 K under EMFs of different strength are displayed in
figure 1. It is evident that an EMF can refine T1 and α-Fe grains in solidification structures,
and the extent of grain refinement is promoted by the increase in EMF intensity. Our
simulation results in figure 1 were qualitatively in agreement with the experimental results
[17, 18]. However, it was found that with the same EMF density, 0.37 T, the extent of grain
refinement in this study (about 1.5 times) shown in figure 2 (0.37 T, 1 eV) was less than that
in the experiment (by about seven times). As yet, research on the response of atomic diffusion
to an EMF are inconclusive—some results have indicated that an EMF could promote dif-
fusion and then reduce activation energy Q [42–45]. Therefore, we considered activation
energy Q as another probable magnetic-field-induced factor affecting nucleation kinetics and
investigated the effects of different activation energies on microstructural evolution.
The microstructures were simulated with consideration of both nucleation energy and
activation energy, as in figure 2. It was observed that the grain size decreased with increasing
value of Q. This was because the atomic mobility was enhanced by the decrease of potential
barrier Q, which favored diffusion-type phase transformation. From classic nucleation theory,
we find that the nucleation rate I has an exponential relation with –Q, as shown in
equation (5), which means that a reduction of activation energy would lead to a dramatic
increase in the nucleation rate and many refined grains. Based on the result that grain
refinement would be induced by even a slight decrease of activation energy, we concluded
that grains become refined by the common action of decreased nucleation energy and acti-
vation energy under the EMF, and the activation energy Q is believed to decline to 0.94 to

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

Figure 3. Solidification morphologies of Nd7.57Fe88.65B3.78 alloy quenched to different

temperatures at the 100 000th simulation step. The images in the top row describe
microstructures without an EMF, and those in the bottom row depict microstructures
under an EMF of 4 T. Green, red, purple and yellow symbolize T1, α-Fe, amorphous
phases and boundaries, respectively.

0.96 eV under an EMF of 0.37 T, which could make the simulation results match the
experimental results [17, 18] very well.

3.2. Effects of an EMF on the amorphous phase

The isothermal solidification at different quenching temperatures with different EMF densities
were simulated and the results are shown in figure 3. One can see not only the grain-refining
effect of the EMF through contrasting microstructures at 516 K or 518 K, but also that the
EMF might decrease the thermodynamic stability of the amorphous phase. Regardless of
whether an EMF was applied in the system, no amorphous phase could be observed when the
melt was quenched to 518 K, and a fully amorphous state was achieved when the quenched
temperature was 510 K due to the higher cooling rate. For temperatures of 516 K, 514 K and
512 K, it was found that crystallization of T1 and α-Fe was promoted and formation of the
amorphous phase was retarded when an EMF was applied. Because the driving forces for the
transformation from liquid to T1 and α-Fe phases were higher than from liquid to the
amorphous phase at the same temperature, solidification of the amorphous phase was
restrained under the effect of an EMF. It was also predicted that the crystallization temper-
ature of amorphous Nd–Fe–B alloys would decline under an EMF. There have been similar
reports on the effects of an EMF on the phase transformation temperature. For instance, Wang
et al [35] found that the stability of the amorphous phase in Zr62Al8Ni13Cu17 alloy could be
promoted by an EMF during isothermal annealing. This conclusion seems contradictory to
our work but is consistent with the explanatory principle. It was reported that an EMF
changed the transformation temperature by altering the critical nucleation potential barrier
ΔGc as follows [35]:

16ps 3
DGc = (20)
3 ⎡⎣∣ DG V ∣ + 12 H 2 (m 2 - m1 ) ⎤⎦
2

where H is the intensity of the applied EMF and μ1 and μ2 are the magnetic permeabilities of
parent phases and new phases, respectively. So transformation was promoted when μ1<μ2

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

and restrained when μ1>μ2. That means that an EMF favors the formation of phases which
have stronger magnetic properties. The permeability of the amorphous phase was larger than
that of the crystalline phase in Zr62Al8Ni13Cu17 alloy, so crystallization was restrained.
However, the effect of magnetic energy was more complex and influential in ferromagnetic
phases. The effect of EMF to promote formation of stronger magnetic T1 and α-Fe phases
would be more obvious in Nd–Fe–B alloys. Liu et al [32] found by theoretical calculation that
an EMF could make the α phase more stable and change the temperature and C/Mo solubility
of the α/γ phase transformation in Fe–C/Mo systems. Also, the Curie temperature would be
elevated. Moreover, it was verified by experimental measurement that Ar3 temperatures
increased with intensity of the EMF in Fe–C–Mn alloys [10]. In summary, one can conclude
that an EMF might enlarge the areas for the ferromagnetic phase zone in the equilibrium
phase diagram. We borrowed the free energy model of the amorphous phase from Shao [29]
and treated it as a common phase. Then it could be assumed that there was a bottom region in
the phase diagrams for metallic glass in those systems that have a strong glass-forming ability
(GFA). So the ferromagnetic phase zone in the phase diagram would not only expand
upwards to increase its own formation temperature and Curie temperature, but also expand
downwards to decrease the formation temperature of the amorphous phase. That is, the GFA
of Nd–Fe–B alloys is weakened under the effect of an EMF. It therefore makes sense that an
EMF would postpone the appearance of the amorphous phase and reduce the volume fraction
of the amorphous phase.

3.3. Effects of an EMF on grain orientation

As we know, grain orientation (especially the orientation of T1 grains) is a significant factor

influencing the magnetic properties of permanent magnets. In Nd–Fe–B alloys, the
magnetocrystalline anisotropy field of the T1 phase is far higher than that of the α-Fe phase.
Thus, the magnetocrystalline anisotropy energy of T1 grains induced by an EMF is much
larger than that of α-Fe grains so that the influence of the EMF on orientation of T1 grains is
much greater. In this section we concentrate on the effects of an EMF on T1 grain orientation.
As shown in figure 4, there is obvious texture in the solidification structures. When an EMF
of 4 T was applied to the alloy, the c-axes (easy axes) of T1 grains tended to be parallel to the
direction of the EMF. The magnetocrystalline anisotropy energy declined with decrease of the
angle between magnetic moments and c-axes of T1 grains. Therefore, when the c-axis of a T1
grain is aligned with the EMF, its nucleation probability is higher than for the other cases due
to the smaller critical nucleation energy ΔG*. That is, the nucleation of those c-axes aligns
with prevailing EMF, leading to preferred grain orientations.

3.4. Micromagnetic simulations

The magnetic properties of microstructures solidified at 514 K and 516 K in figure 4 were
researched using micromagnetic simulations. In order to clarify the effects of various factors
on the microstructural changes induced by an EMF, magnetic behaviors of solidification
structures with an EMF were separately studied with the isotropic case (the orientations of T1
grains were set to be random) and anisotropic case (the orientations of T1 grains were set as in
figure 4). Combined with demagnetizing behaviors of microstructures without an EMF at
514 K and 516 K, magnetic properties under different conditions are shown in figure 5. Here,
the maximum energy product is regarded as the most significant performance index of per-
manent magnets. From the result without an EMF at 514 K it can be seen that the amorphous
phase would greatly weaken the magnetic properties. So an EMF could effectively strengthen

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

Figure 4. Microstructures formed at (a) 516 K and (b) 514 K of Nd7.57Fe88.65B3.78 alloy
with considering different T1 grain orientations under an EMF of 4 T. The double
arrows in the diagrams represent the directions of the c-axes of T1 grains. The arrow on
the top shows the direction of the EMF. Green, red and yellow symbolize T1, α-Fe and
boundaries, respectively.

Figure 5. Demagnetization curves of Nd7.57Fe88.65B3.78 alloy solidified at 514 K and

516 K with and without an EMF. The magnetic behaviors of solidification structures in
the EMF are separately displayed with T1 grains regarded to be isotropic (‘iso’) and
anisotropic (‘ani’).

the magnetic properties by restraining the formation of the amorphous phase. Comparing
isotropic microstructures with different EMF intensities (‘non’ and ‘iso’ in figure 5), it is clear
that the maximum energy product increased with the reduction of grain size and amorphous
phase volume. Grain refinement increased the grain boundary areas that could behave as
pinning sources to inhibit the movement of domain walls, thus promoting coercivity. With a

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Modelling Simul. Mater. Sci. Eng. 26 (2018) 025012 Z K Feng et al

decrease in α-Fe grain size, the effect of magnetic moment rotations in soft magnetic α-Fe
grains driving magnetic moments in neighboring hard magnetic grains to rotate becomes
weaker, which also favors an increase in coercivity. Then, from the demagnetizing curves of
isotropic and anisotropic microstructures with the same morphology (‘iso’ and ‘ani’) at 514 K
and 516 K, we can conclude that the formation of texture greatly enhances magnetic prop-
erties. Therefore, microstructural changes caused by an EMF, including grain refinement,
grain orientation optimization and reduction of the amorphous phase, promote the magnetic
properties of the alloy, and the optimization of grain orientation has the most significant effect
at the nanoscale.

4. Conclusions

Based on thermodynamic and magnetic parameters, the isothermal solidification of super-

cooled Nd–Fe–B alloy with an EMF was simulated by the phase-field method. The following
conclusions can be drawn from our simulation results:

(1) Combined with experimental results, it was demonstrated that an EMF can refine T1 and
α-Fe grains by simultaneously decreasing nucleation energy and activation energy during
the solidification of supercooled Nd–Fe–B alloy.
(2) Thermodynamic stability of the amorphous phase was restrained by the EMF, so that the
GFA of Nd–Fe–B alloy was weakened. Thus, the volume fraction of the amorphous
phase in solidification structures declines.
(3) The degree of crystal orientation of microstructures improved when they were solidified
under an EMF.
(4) Using micromagnetic simulation, it was found that the above microstructural changes
induced by an EMF could enhance the magnetic properties of solidification structures.

Acknowledgments

This work was financially supported by Guangdong Natural Science Foundation

(2016A030313502) and the Fundamental Research Funds for the Central Universities at
South China University of Technology (2015ZZ066). We also thank the support of the
Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint
Fund (the second phase) under grant no. U1501501 and the National Supercomputer Center
in Guangzhou.

ORCID iDs

G Wang https://orcid.org/0000-0002-9810-6342

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