2 / 22
Volume 6
Research & Reviews: Journal of Material Sciences
ISSN: 2321-6212
Magnetic Materials 2018
October 22-23, 2018
Page 44
conference
series
.com
October 22-23, 2018 | Rome, Italy
3
rd
International Conference on
Magnetism and Magnetic Materials
Rafał Michalski, Res. Rev. J Mat. Sci. 2018, Volume 6
DOI: 10.4172/2321-6212-C6-029
Simulated thermomagnetic properties of DyAl
2
, HoAl
2
and ErAl
2
compounds calculated by atomic
matters MFA computation system
W
e present the results of calculations of magnetic properties of three compounds from Laves phase C15 family: DyAl
2
, HoAl
2
and ErAl
2
performed with a new computation system called atomic matters MFA. We compare these results with the
recently published results for TbAl
2
, GdAl
2
and SmAl
2
. The calculation methodology was based on the localized electron approach
applied to describe the thermal evolution electronic structure of rare-earth R
3+
ions over a wide temperature range and to compute
magnetocaloric effect (MCE). Thermomagnetic properties were calculated based on the fine electronic structure of 4
f
9
, 4
f
10
and 4
f
11
configurations of the Dy
3+
, Ho
3+,
Er
3+
ions, respectively. Our calculations yield the magnetic moment value and direction; single-
crystalline magnetization curves in zero field and external magnetic field applied in various directions of m(T, B
ext
); the 4
f
-electronic
components of specific heat c
4f
(T, B
ext
); and temperature dependence of the magnetic entropy and isothermal entropy change with
external magnetic field -
∆
S(T, B
ext
). The cubic CEF parameter values used for DyAl
2
calculations are taken from earlier research of
A.L. Lima, A.O. Tsokol and recalculated for universal cubic parameters (A
m
n
) for the RAl
2
series. Our studies reveal the importance
of multipolar charge interactions when describing thermomagnetic properties of real 4
f
electronic systems and the effectiveness of
an applied self-consistent molecular field in calculations for magnetic phase transition simulation.
Figure 1: Atomic Matters MFA, calculation algorithm.
Recent Publications
1. Rafał Michalski and Jakub Zygadło (2018) Predictions of thermomagnetic properties of Laves Phase compounds: TbAl
2
,
GdAl
2
and SmAl
2
performed with atomic matters MFA computation system. Journal of Magnetism andMagnetic Materials
452:415–426.
2. Rafał Michalski, Jakub Zygadło and Marek Karaś (2017) Effective methodology for calculation of magnetic properties of
atomic systems in ordered state and around phase transition temperature. WSEAS Transactions on Computers 16:69-75.
Rafał Michalski
Atomic Systems Ltd., Poland