Journal of Molecular Graphics and Modelling 94 (2020) 107463

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Journal of Molecular Graphics and Modelling

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A DFT investigation on electronic structure, charge density,

mechanical stability and thermodynamic properties of XAl3 (X ¼Sc, Yb
and Lu) intermetallic compounds
Ramesh Sharma a, Sajad Ahmad Dar b, *, Negeena Parveen c, Vipul Srivastava d
a
Department of Applied Science, Feroze Gandhi Institute of Engineering & Technology, Raebareli, 229001, Uttar Pradesh state, India
b
Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal, 462008, Madhya Pradesh State, India
c
Department of Physics, Barkatullah University, Bhopal, 462026, Madhya Pradesh State, India
d
Department of Physics, School of Chemical Engineering & Physical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India

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

Article history: The electronic structures of AuCu3-type XAl3 (X ¼ Sc, Yb, Lu) compounds have been calculated using full
Received 24 June 2019 potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The
Received in revised form calculations have been performed using PBE-GGA, WC-GGA and PBE-sol GGA approximations. Electronic
10 September 2019
structures in these materials confirm metallicity. Our estimated ground state properties in case of ScAl3
Accepted 30 September 2019
Available online 1 October 2019
are found in good agreement with the experimental values, while for YbAl3 and LuAl3 couldn’t be
compared owing to non-existence of data. Charge density plots illustrate Sc/Yb/LueAl bonds are cova-
lent, which signify according to Poisson ratio. For this reason, various elastic modulii, bulk to shear
Keywords:
XAl3 (X ¼Sc
modulus ratios, Cauchy pressures were determined and it was found that XAl3 compounds show brittle
Yb and Lu) nature. Finally, specific heat capacity, Debye temperature and Grüneisen parameter under pressure (0
Intermetallics e15 GPa) and temperature (0e1000 K) are also elucidated using quasi harmonic model.
Elastic © 2019 Elsevier Inc. All rights reserved.
Mechanical behavior thermodynamics

1. Introduction
The interest in the intermetallic compounds has been increasing
since last few years because of their intricate properties and
numerous scientific applications. These intermetallic compounds
have their particular electronic structure making them responsible
for various properties at quantum level. The intermetallic in which
one of the atoms is rare-earth metal is a special class of materials,
which exhibit various allotropic structures owing to valency fluc-
tuation and also responsible for interesting structural, electronic
and magnetic properties. Considering rare earth atom as ‘Ytter-
bium’, the materials exhibit valence fluctuation, Kondo effect, or
heavy fermion behavior [1]. Such kind of behavior is as a result of
various parameters such as chemical environment and external
pressure or temperature. This is due to the fact that in the atomic
ground state, Yb shows Ybþ2 with a filled f14 shell, but in the solid
state the f -electrons may play an active role in the formation of the
electronic band structure. LuAl3 has the cubic L12 (AuCu3) crystal
* Corresponding author.
E-mail address: sajad54453@gmail.com (S.A. Dar).
structure with space group Pm3 m. Secondly, ‘Lu’ is the last element
of the ‘Lanthanide series’ in the periodic Table and having filled f14
shell. These states are found below the Femi level and mix with the
conduction electron, resulting into changed electronic properties of
LuAl3 intermetallic [2]. Takegahara [3] experimental investigated
YbAl3 compound and stated about the valence transfer of Yb under
pressure. Much attention has been paid to understand physical
properties of Al3Sc compound. For example, Young’s modulus of
Al3Sc compound was estimated by Fu et al. [4] and found to be
166 GPa under ambient conditions. In addition to that, Al3Sc re-
ported to be brittle in nature because of strong hybridization be-
tween Al-3p and Sc-4d states near the Fermi level. Secondly, optical
conductivity of Al3Sc compound was measured by Lee et al. [5]
using spectroscopic ellipsometry technique. The observed spectra
of conductivity displayed two peaks centered at 2.9 eV and 4.2 eV.
Further, these peaks were explained by the simulation of density of
states and optical conductivity of Al3Sc using FP-LAPW method.
Extensive studies showed that ‘pressure’ is one tool which affects
various physical properties of solids [6e11]. In this context, Li. et al.
[12]. have presented a study based on quasi harmonic approxi-
mation and they have calculated various thermal parameters of
Al3Mg and Al3Sc alloys under the effect of pressure. YbAl3 and LuAl3

https://doi.org/10.1016/j.jmgm.2019.107463
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2 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463

Fig. 1. Crystal structure (a) ScAl3 (b) YbAl3 (c) LuAl3.

Fig. 2. Variation of total energy with volume for (a) ScAl3 (b) YbAl3 (c) LuAl3 compounds in AuCu3 structure.
 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463 3

being important members of the intermetallic family have not been
investigated yet. Here in order to have a thorough understanding of
the proposed physical properties of XAl3 (X ¼ Sc, Yb & Lu) in-
termetallics, we have used DFT based approach using generalized
gradient approximation (GGA) at ambient pressure.
The organization of the present paper is designed in such a way
that in “Computational method” section we have described the
simulation procedure of the considered physical properties. “Re-
sults and discussion” section, explains the novel outcome of our
work, followed by discussion. Finally, in “Conclusion” section we
have put together all information of the present work.
4.1045 Å, for ScAl3, YbAl3 and LuAl3, respectively. Calculated ground
state properties are presented in Table 1 along with others reported
values. The inspection of Table 1 reveals that ground state prop-
erties are in good agreement with the others experimental and
theoretical findings [4,19e25]. Nevertheless, bit overestimation in
lattice parameters is observed with PBE-GGA as compared to WC-
GGA and PBEsol-GGA but found in a close agreement with the
available experimental data [24]. Our calculated values of B and B’
are also close to others reported values [26]. We could not compare
our results for YbAl3 and LuAl3 due to unavailability of reported
data on these two compounds.

2. Computational method
Based upon first principles investigation, electronic structure
and different physical properties of some XAl3 (X ¼ Sc, Yb and Lu)
intermetallic materials were studied using full potential linearized
augmented plane wave (FP-LAPW) method. We have used Perdew
and Wang generalized gradient approximation (PW-GGA), ex-
change correlation energy [13] and Hubbard approximation
(GGA þ U) [14]. The self-interaction correction method (SIC) [15]
has been incorporated for the addition of U term for the d-states of
X atoms (Sc, Yb and Lu). The value of U has been varied from 1 to
7 eV and J was kept 0. The final U value was set to 2 eV. In the
calculation 1000 k points (grid of 10x10x10) were used and density
of states was estimated using tetrahedral method [16]. The
convergence of total energy was checked by iteration method to
certain value of 0.0001 Ry. We have obtained total energies of XAl3
compounds with respect to volume and then obtained various
ground state properties using Birch-Murnagan equation of state
[17]. The energy derivative with lattice strain gives information
about the elastic modulii of the compound. If the compound is
having cubic structure then symmetry operation reduces from 21 to
3 elastic constants (C11, C12 and C44) only. Considering these three
elastic constants a cubic crystal is found to be stable if it satisfies the
following criteria:
C11 þ 2C12 > 0
C44 > 0
3.2. Electronic properties
We have depicted electronic band structures of ScAl3, YbAl3 and
LuAl3 in Fig. 3 (a to c) and density of states (DOS) in Fig. 4 (a to c) to
elucidate their electronic band profile using GGA approximation.
Fermi level Ef was set to zero. It is seen from the figures that
overlapping between valence band and conduction band or no gap
between the bands at Ef confirms the conducting nature. It is found
in literature that YbAl3 shows valence fluctuation due to the 4f0 -
state of Yb in YbAl3 [27e30]. It is clearly seen from Fig. 3 (b) that in
YbAl3 compound the ‘d’ and ‘f’ like states of Yb and ‘p’ like states of
Al contribute at the Fermi level. The bands spread above the Ef is
mainly due to ‘d’ like states of Yb. On the other hand, 4f-states can
be seen below the Fermi level and found completely filled in LuAl3.
Therefore, it is expected that mixing of 4f-electrons with the con-
duction affect electronic properties of LuAl3.
In LuAl3 compound the Lu-‘d’ states are found to be crossing the
Fermi level, which is set to zero and Al-‘p’ states can also be seen at
Fermi level, which are clear in DOS profile in Fig. 4 (b). The bands
above the Fermi level (conduction band) are mainly due to the Lu-
‘d’ states and Al-‘p’. In ScAl3 the cluster of bands in the conduction
band is mainly due to the Sc-‘d’ states. In order to understand the
Table-1
Equilibrium lattice parameter (a0), bulk modulus (B) and its pressure derivative (B’)
and density of states N(Ef) of XAl3 (Sc, Yb, Lu) under ambient pressure.
Solid Work Approximation ao (Å) B(GPa) B0 N(Ef)

ScAl3 Pre. PBE-GGA 4.1045 86.36 3.94 1.40

C11 - C12 > 0 and
WC-GGA 4.0730 90.64 4.23 1.37
PBEsol-GGA 4.0707 93.27 4.54 1.37
C12<B < C11 Expt. 4.103a 91.5(±1.1)c e e
Other PW91-GGA 4.109d 85.70d e e
The Charpin’s scheme [18], has been applied to compute elastic VASP 4.038e 92.33e e e
ASA-LMTO 4.055f e e e
constants. The systems were fully relaxed to achieve the equilib-
FLAPW 4.04g 89.7g e e
rium state. PBEsol 4.098h 88.15h e e
GGA 4.110i 85.96i e e
3. Results and discussion LDA 4.021i 95.38i e e
YbAl3 Pre. PBE-GGA 4.2276 69.78 4.25 1.63
WC-GGA 4.1846 74.92 4.34 1.68
3.1. Structural properties PBEsol-GGA 4.1802 75.98 4.35 1.69
Expt. 4.202a e e
We have investigated structural properties of XAl3 (X ¼ Sc, Yb LuAl3 Pre. PBE-GGA 4.1864 80.46 4.23 1.33
and Lu) intermetallic compounds using FP-LAPW method as dis- WC-GGA 4.1479 85.92 4.40 1.27
PBEsol-GGA 4.1443 87.45 4.51 1.27
cussed in Section 2. All the three compounds ScAl3, YbAl3 and LuAl3, Expt. 4.186a e e
respectively have the cubic space group Pm3 m (221). The X atom is Oth. GGA 4.183b 81.37b 3.89b
present at position (0,0,0) and the Al at position (0,0.5,0.5) as a
Ref. [24].
presented in Fig. 1. The total energies with cell volumes of these b
Ref. [25].
compounds using different approximations (PBE-GGA, WC-GGA, c
Ref. [31].
d
PBEsol-GGA) have been computed in AuCu3-type structure with Ref. [19].
e
space group Pm3 m (221). In Fig. 2 (a to c) the variation of total Ref. [21].
f
Ref. [22].
energy with cell volume is presented using PBE-GGA in non- g
Ref. [4].
magnetic state. It has been revealed from the E-V curve that equi- h
Ref. [20].
i
librium lattice parameter is estimated to be 4.1864 Å, 4.2276 Å and Ref. [23].
4 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463

Fig. 3. High symmetry direction of Band structure in AuCu3 phase within GGA (a) ScAl3 (b) YbAl3 (c) LuAl3 at ambient pressure.

role of each states, separately we have plotted total and partial
densities of state in Fig. 4. The calculated values of DOS at Fermi
level for XAl3 (X ¼ Sc, Yb and Lu) intermetallics are included in
Table 1. The metallic character of these compounds is clearly seen
from the finite DOS at Fermi level.
Further as to treat the d-states of X atoms XAl3 (X ¼ Sc, Yb and
Lu) properly, we have computed the band structure results for
these compounds using GGA þ U approach as presented in Fig. 5.
The value of U has been varied from 1 to 7 eV and J was kept 0. The
final U value was set to 2 eV. The calculated band structures are
almost similar for all the three materials, presenting metallic nature
in both the spins which is accordance to the obtained results within
GGA. However a little difference in different states is observed with
U, overall results present metallic character.
In Fig. 6 (a to c) we have depicted charge density plot in [110]
plane of AuCu3-type XAl3 intermetallics. The charge density plot
 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463 5

" !#1
3
1 2 1
vm ¼ þ (1)
3 vt v
3 3
l

where vl denotes the longitudinal sound velocity and vt denotes the

transverse sound velocity, which can be calculated as follows
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
v
u
u
u C11 þ 25 ð2C44 þ C12  C11 Þ
t
vl ¼ (2)
r
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
v
u
u
u C44  15 ð2C44 þ C12  C11 Þ
t
vt ¼ (3)
r

where C11, C12 and C44 are second-order elastic constants and r is
mass density per unit volume.
Further, using the elastic constants or sound velocities, another
important physical quantity i.e. Debye temperature qD, was also
calculated:
 1
h 3n 3
Fig. 4. Density of states (total and partial) in AuCu3 phase (a) ScAl3 (b) YbAl3 (c) LuAl3. qD ¼ vm (4)
kB 4pVa

helps to understand the bonding characters between atoms. The
characteristics of bonding can be understood by considering
electro-negativity and charge transfer between the atoms. The
value of electro-negativity of Al, Sc, Yb and Lu are 1.61, 1.36, 1.10 and
1.27, respectively. It is quite obvious that small value of electro-
negativity of X-atoms leads to sharing of charge, resulting in co-
valent nature of bonding. Secondly, from the charge density plot
the non-smooth charge density lines are indicating covalent
bonding as well. The covalent nature of the Sc/Yb/LueAl bond
signifies the hardness, as reflected in elastic properties of XAl3 in-
termetallics and elastic properties are consistent with the experi-
mentally observed values of elastic constant [31] or bulk modulus.
The local field by the nearest-neighbour atoms of Sc/Yb/Lu-sites
arises from the hybridization of d-states of Sc/Yb/Lu, which can
be compared by Boulechfar et al. [32] and Hong et al. [33], who
reported the Ti-d hybridization in TiAl3 intermetallic. It is therefore
concluded that by charge density plot there exists a covalent bond
between Sc/Yb/Lu and Al.
where h represents universal Planck’s constant and KB denotes
universal Boltzmann’s constant. Va denotes the average atomic
volume. These results like density (r), Longitudinal (vl), transverse
(vt), average elastic wave velocities (vm) and Debye temperature
(qD) of XAl3 (Yb, Lu, Sc) compounds at ambient pressure are pre-
sented in Table 3.
3.4. Mechanical properties
The mechanical properties such as Young’s modulus (E), shear
modulus (GH), Poisson’s ratio (s) and anisotropic ratio (A) of XAl3
(X ¼ Sc, Yb and Lu) intermetallics are also calculated by the use of
SOECs and explained in this section. These calculated properties are
also presented in Table 2. The shear modulus GH [36e38] represents
the resistance to plastic deformation while the bulk modulus (B)
represents the resistance to fracture.
The shear modulus is defined as-

GV þ GR
3.3. Elastic properties GH ¼ (5)
2
There are various physical properties depending on the elas-
1
ticity of the materials. In this section, elasticity has been expressed GV ¼ ðC11  C12 þ 3C44 Þ (6)
5
by estimating elastic constants Cij of the cubic structured XAl3
(X ¼ Sc, Yb and Lu) intermetallics. We have calculated the second where GV is Voigt Shear modulus
order elastic constants (SOECs) in AuCu3 phase using Charpin’s
method as incorporated in WIEN2k package [18]. SOECs of XAl3 5ðC11  C12 ÞC44
GR ¼ (7)
intermetallics are presented in Table 2. It can be seen from Table 2 3ðC11  C12 Þ þ 4C44
that SOECs follow the elastic stability criteria (given in Section2) for
a cubic crystal at ambient pressure. Also in Table 2, a comparison of is Reuss Shear modulus.
calculated elastic constants with the available experimental elastic We have analyzed their ductile or brittle behavior using B/GH
constants [31] of Al3Sc intermetallic and with other theoretically ratio and Cauchy’s pressure. Such B/GH ratio is defined by Pugh [39].
calculated elastic constants [25] of LuAl3 is presented. A good Table 2 shows that all XAl3 compounds falls in the category of B/GH
agreement is established between our calculated values and others ratio less than 1.75 indicating their brittle nature. Secondly, by
reported values [25,31]. calculating Cauchy’s pressure (C12 e C44) ductile or brittle behavior
In order to calculate Debye temperature for the XAl3 in- of the material can also be explained. After knowing brittle or
termetallics using elastic constants, sound velocities need to be ductile behavior bonding properties in the materials can also be
computed. The average sound velocity, vm was calculated by explained [40]. The negative value of Cauchy’s pressure for XAl3
Refs. [34,35]: intermetallics indicates their brittle nature. In addition to that one
6 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463

Fig. 5. High symmetry direction of Band structure in AuCu3 phase within GGA þ U (a) ScAl3 (b) YbAl3 (c) LuAl3 at ambient pressure.
 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463 7

another parameter which defines the stiffness of the material is

Young’s modulus (E) has also been calculated for these materials.
Large value of E defines more stiffness of the solid. It has also been
estimated that covalence nature of the solids can also be defined by
stiffness of solid [41].
Further, the inspection of Table 2 shows more covalent nature of
ScAl3 intermetallic as compared to other members of XAl3 family
because of its highest value of E. On the other hand, hardness of the
solid is not only defined by bulk modulus but by considering the
elastic characteristic as well. Shear modulus can be a better
parameter to define hardness of the solid. In general, covalent
solids have high value of shear modulus, which is also reflected in
Table 2. The Poisson’s ratio as expressed by following equation (8)
also explains bonding nature against shear [42].
The Poisson’s ratio (s) is given by

3B  2GH
s¼ (8)
2ð3B þ GH Þ
If the value of Poisson’s ratio is near to 0.1 it shows covalent
bonding in material, while its value near to 0.33 shows metallic
bonding in materials [43,44]. For our considered XAl3 intermetallics
the values of Poisson’s ratio fall near to 0.1 as presented in Table 2,
which shows covalent bond in XAl3 intermetallics.

3.5. Thermodynamic properties

In order to make the use of solids in condensed matter and

material science, some of the significant properties like heat ca-
pacity, Debye temperature, Gurnesian parameter of XAl3 (X ¼ Sc, Yb

Table-3
Calculated density (r), Longitudinal (vl), transverse (vt), average elastic wave ve-
locities (vm) and Debye temperature (qD) of XAl3 (Yb, Lu, Sc) compounds at ambient
pressure.

Solids Approx. rx103 (kg/m3) vl (m/s) vt (m/s) vm (m/s) qD (K)

YbAl3 GGA 6.226 4983 3192 3504 343
LuAl3 GGA 6.466 5181 3304 3629 359
ScAl3 GGA 2.443 8698 5506 6052 611
Oth. (GGA) 3.01i 7675i 4773i 5266i 604i
(LDA) 3.22i 7896i 4953i 5450i 641i
(PBEsol) 3.04h 7827h 4921h 5417h 625h
h
Ref. [20].
i
Fig. 6. Charge density contour plot for (a) ScAl3 (b) YbAl3 (c) LuAl3. Ref. [23].

Table-2
Calculated elastic constants (C11, C12 and C44), Young modulii (E), Shear modulus (GH), Anisotropic ratio (A) and Cauchy pressure (C12eC44) of XAl3 (Sc, Yb, Lu) compounds.

Solids Approx. C11 C12 C44 E GH A B/GH s C12eC44

GPa GPa GPa GPa

ScAl3 GGA 178.90 39.66 77.06 172.53 73.99 1.10 1.16 0.163 37.40
Expc. e 183 46 68 163.94 68.20 e e 0.202 e
Oth. PW91-GGA 181.5d 37.8d 71.0d 167.53d 71.34d e e 0.174d e
VASP 191e 43e 82e 183e 78.70e e e 0.168e e
FLAPW 189g 43g 66g 166g 69g e e 0.2g e
PBEsol 184.41h 40.02h 74.65h 172h 73.66h e e 0.173h e
GGA 179.52i 39.19i 67.62i 162.61i 68.63i e e 0.185i e
LDA 202.27i 41.94i 78.17i 185.65i 78.96i e e 0.176i e
YbAl3 GGA 138.37 35.83 71.59 144.72 62.62 1.39 1.11 0.155 35.75
LuAl3 GGA 165.97 36.25 74.44 163.14 70.44 1.14 1.12 0.157 38.19
Oth. GGA 177.22b 31.45b 56.74b e e e e e e
b
Ref. [25].
c
Ref. [31].
d
Ref. [19].
e
Ref. [21].
g
Ref. [4].
h
Ref. [22].
i
Ref. [23].
8 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463

and Lu) intermetallics have been calculated using quasi-harmonic

Debye approximation [45e47]. To understand this dependence,
various thermodynamic variables (cell volume, bulk modulus,
specific heat) under temperature (0e1000 K) and pressure
(0e25 GPa) have been computed using Debye approximation and
presented in Figs. 7e11 (a to c) for all XAl3 intermetallics, respec-
tively. In Fig. 7 (a to c), we have presented the variation of cell
volume as a function of temperature and pressure. From Fig. 7 (a to
c) one can clearly notice the opposite effects of temperature and
pressure on cell volume. Further it can be added here that pressure
compresses a solid while temperature relaxes it, this type of trend

Fig. 8. variation of Bulks modulus (B) with temperature and pressure (a) ScAl3 (b)
YbAl3 (c) LuAl3.

is mostly common in all solids. Fig. 8 (a to c), presents the change in

Fig. 7. Unit cell volume as a function of temperature and pressure (a) ScAl3 (b) YbAl3
(c) LuAl3.
bulk modulus (B) with respect to temperature and pressure for XAl3
(X ¼ Sc, Yb and Lu), respectively. From Fig. 8 (a to c), it is clearly
observed that for all the three materials under consideration, the
value of B shows a decreasing nature with temperature and
increasing nature with pressure. Such behavior of B with pressure
and temperature is a result of decreasing volume with pressure and
increasing volume with temperature. We have found 86 GPa,
72 GPa, 80 GPa as bulk modulii under ambient pressure for ScAl3,
YbAl3 and LuAl3, respectively. From these values, it is clear that the
 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463 9

Fig. 10. Debye temperature (qD) as a function of temperature and pressure (a) ScAl3 (b)
YbAl3 (c) LuAl3.
Fig. 9. Variation of specific heat at constant volume (Cv) with temperature and pres-
sure (a) ScAl3 (b) YbAl3 (c) LuAl3.
200e800 K, and further becomes almost constant beyond the
800 K. At high temperature, the variation of Cv follows classical
nature of stiffer resistance is found to be large in ScAl3 followed by
behavior (CV(T)/3R for mono-atomic solids) and approaches to the
LuAl3 and YbAl3.
Petit and Dulong limit [49]. We have estimated the value of CV
Figs.9 (a to c) depict the nature of specific heat, CV under the
under ambient conditions equal to 85.9 (J mol1 K) for ScAl3, 93.5
temperature and pressure variation. It can be noticed from the
(J mol1 K) for YbAl3 and 80.15 (J mol1 K) for LuAl3.
figures that the behavior of CV is similar for all the three com-
Further, as discussed the formulation of Debye temperature, qD
pounds. The value of CV increases quickly as temperature increases
in Section 3.3, it is one of the important thermodynamic parame-
from 0 K to 200 K, which obeys Debye model (CV(T)/T3). This is due
ters and related directly or indirectly to the heat capacity and
to the fact that lattice vibrational modes at higher wavelength side
melting temperature of solids. We have therefore, plotted respec-
are occupied only and resembles the lattice as a continuum [48].
tive change in Debye temperature with pressure and temperature
Secondly, value of CV increases slowly in temperature range of
in Fig.10 (a to c) for XAl3 (X ¼ Sc, Yb and Lu) intermetallics,
10 R. Sharma et al. / Journal of Molecular Graphics and Modelling 94 (2020) 107463
Fig. 11. Grüneisen parameter (g) as a function of temperature and pressure (a) ScAl3
(b) YbAl3 (c) LuAl3.
respectively. It can be noted from the figures that for XAl3 com-
pounds, as temperature increases Debye temperature decreases,
while Debye temperature increases with increase in pressure. If we
notice the values of Debye temperature at a certain or constant
temperature it is found to increase with pressure. We have esti-
mated values of Debye temperature as 526 K for ScAl3, 343 K for
YbAl3 and 488 K for LuAl3 under ambient conditions. Furthermore,
Grüneisen parameter (g) under thermodynamic variables (tem-
perature and pressure) has been estimated for the first time and its
variation is depicted in Fig. 11 (a to c). g is found to rise with rising
temperature and falls with rising pressure. We have computed g
under ambient conditions as 1.93 for ScAl3, 1.92 for YbAl3 and 2.05
for LuAl3. Due to unavailability of reported thermodynamic data on
these compounds, the results couldn’t be compared. However,
similar compounds have been reported for thermodynamic inves-
tigation and our results are in accordance to the reported results
[50].
4. Conclusion
We have presented DFT based investigation of structural, elec-
tronic, elastic, mechanical and thermal properties of XAl3 (X ¼ Sc,
Yb and Lu) intermetallics by using FP-LAPW method. The analysis
of bands and DOS reveal that Sc/Yb/Lu ed states and Al-p states
present conducting nature to these compounds. Secondly, covalent
nature was found from the directional electron density contour
plot. The calculated elastic constants (C11, C12 and C44) are found to
follow the cubic mechanical criteria. The estimated elastic modulii
and Poisson’s ratio of XAl3 intermetallics present their brittle na-
ture. The calculated elastic properties of ScAl3 compound are
compared with the existing results and concurrence is established.
But YbAl3 and LuAl3 intermetallics could not be compared with
others data because no study has been reported so far. Further-
more, the thermodynamic properties including heat capacity,
Grunesian parameter, Dulong-petit limit have been interpreted in
the present calculation. Hence, our results may open a new scope
for researchers in this field and on such materials.
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