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Journal of Magnesium and Alloys 1 (2013) 256e262
www.elsevier.com/journals/journal-of-magnesium-and-alloys/2213-9567

Full length article

First-principles calculations of structural, elastic and electronic properties of

AB2 type intermetallics in MgeZneCaeCu alloy
Pingli Mao*, Bo Yu, Zheng Liu, Feng Wang, Yang Ju
School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, PR China
Received 6 August 2013; accepted 15 October 2013

Abstract

Electronic structure and elastic properties of MgCu2, Mg2Ca and MgZn2 phases were investigated by means of first-principles calculations
from CASTEP program based on density functional theory (DFT). The calculated lattice parameters were in good agreement with the exper-
imental and literature values. The calculated heats of formation and cohesive energies shown that MgCu2 has the strongest alloying ability and
structural stability. The elastic constants of MgCu2, Mg2Ca and MgZn2 phases were calculated, the bulk moduli, shear moduli, Youngs moduli
and Poissons ratio were derived. The calculated results shown that MgCu2, Mg2Ca and MgZn2 are all ductile phases. Among the three phases,
MgCu2 has the strongest stiffness and the plasticity of MgZn2 phase is the best. The density of states (DOS), Mulliken electron occupation
number and charge density difference of MgCu2, Mg2Ca and MgZn2 phases were discussed to analyze the mechanism of structural stability and
mechanical properties.
Copyright 2013, National Engineering Research Center for Magnesium Alloys of China, Chongqing University. Production and hosting by
Elsevier B.V. All rights reserved.

Keywords: Intermetallics; First-principles calculation; Structural stability; Electronic structure; Elastic property

1. Introduction known as the green engineering materials [1,2]. However, due

to the low heat resistance, low strength and ductility, magnesium
The protection of environment and energy resources has been alloys were limited to the use of structure material. Zinc element
become a major theme in todays world. Magnesium alloys have is a commonly used alloying element in magnesium alloys, it
many advantages such as lightweight, high specific strength and has the same electrovalence and crystal structure with Mg and
stiffness, good damping capacity and machinability, easy can formed a larger concentration solid solution with Mg [3].
recycling, it is widely used in aerospace industry, automotive In recent years, high performance wrought magnesium al-
industry and 3C products, national defense industry and other loys, especially MgeZn based alloys have been received
fields. Magnesium is the lightest metal structural materials, increasing attention. MgeZn binary alloys contain MgZn,
Mg2Zn3, MgZn2 and Mg2Zn11 phases, of which the most
important strengthening phase is MgZn2 [4,5]. The study
* Corresponding author. Tel.: 86 24 25497131. shown that grain refinement can significantly improve the
E-mail address: pinglimao@yahoo.com (P. Mao). strength and ductility of magnesium alloys [6]. In the MgeZn
Peer review under responsibility of National Engineering Research Center for binary alloys, the grains can be significantly refined by adding
Magnesium Alloys of China, Chongqing University light and inexpensive elements Ca, and also Ca elements can
increasing the density of aging precipitates MgZn2 phases,
thereby improving the mechanical properties of the alloy [7].
As a potential magnesium alloy performed at high tempera-
Production and hosting by Elsevier ture, MgeZneCa alloys received much attention [8,9].

2213-9567/$ - see front matter Copyright 2013, National Engineering Research Center for Magnesium Alloys of China, Chongqing University. Production and hosting by Elsevier B.V. All rights reserved.
http://dx.doi.org/10.1016/j.jma.2013.10.001.
 P. Mao et al. / Journal of Magnesium and Alloys 1 (2013) 256e262 257

Alloying is an effective method to improve the microstructure effect the calculation accuracy are kinetic energy cutoff and
and mechanical properties of magnesium alloys. Luo [10] the number of k-points network in Brillouin zone, the cut-off
showed that by adding Cu, the strength and plasticity of energy of plane wave is set to 380 eV, the k-points separation
magnesium alloys can be improved by forming MgCu2 phase. for Mg2Ca and MgZn2 are 6  6  4, for MgCu2 is 6  6  6,
Qiu et al. [11] studied amorphous forming ability and me- respectively. Geometry optimization is carried out under the
chanical properties in MgeZneCa alloy by adding Cu based electron relaxation until the total energy convergence value is
on the experimental method. Senkov et al. [12] had studied the 5.0  108 eV/atom, the force on all atoms is less than
formation and thermal stability of CaeMgeZn and 0.001 eV/nm.
CaeMgeZneCu bulk metallic glasses. Liu et al. [13] had
investigated the structural and electronic properties of MgCu2 3. Results and discussion
Laves phase under pressure by First-principles calculations.
However, no systematic theoretical investigations has been 3.1. Crystal structure and lattice constant
reported on structural stability, electronic structure and elastic
properties of MgCu2, Mg2Ca and MgZn2 laves phases in Cu The crystal structure of MgCu2, Mg2Ca and MgZn2 are
alloying MgeZneCa alloy by first principle calculations. The shown in Fig. 1. The crystal structure parameters and lattice
elastic constants of compounds were used to determine the constants are listed in Tables 1 and 2. The calculated lattice
mechanical properties of the compounds, and due to the constant is in good agreement with experimental and other
experimental inconvenience, the elastic constants of metals are theoretical values, the error is within 2%. The fairly good
investigated by quantum mechanics method based on density agreement between theoretical and experimental values shows
functional theory, giving some satisfactory results for the that the present calculations are highly reliable.
calculated bulk modulus, shear modulus and other elastic
constants in recent years [14]. Therefore, using the theory
3.2. Heats of formation and cohesive energies
method to study elastic constants (Cij) of MgCu2, Mg2Ca and
MgZn2 is feasible.
Heats of formation of MgCu2, Mg2Ca and MgZn2 are
In the present work, the first-principles calculations are
calculated by formula as follows:
used to investigate the structural, elastic and electronic
properties of the binary laves phases MgCu2, Mg2Ca and
EAB
tot  NA Esolid  NB Esolid
A B
MgZn2. The results are compared with the available ex- DH 1
perimental and theoretical values which would have theo- NA NB
retical guidance to the MgeZneCa alloy research and
development. where DH is the heats of formation, EABtot is the total energy of
AB2 type intermetallic compounds, EA solid , Esolid are the energy
B

per atom of pure elements A and B. The calculated energies of

2. Computational method Mg, Cu, Ca and Zn in solid states are 973.9652,
1476.5411, 1001.5392 and 1709.8504 eV/atom, respec-
Cambridge sequential total energy package (CASTEP), a tively, NA, NB are the numbers of A and B atoms in unit cell.
first-principles plane wave pseudo-potentials method based on The calculated heats of formation of MgCu2, Mg2Ca and
density function theory (DFT) [15] is used for the calculations. MgZn2 are tabulated in Table 3.
Generalized gradient approximation (GGA) of Per- The structural stability of MgCu2, Mg2Ca and MgZn2 is
deweBurkeeErnzerhof (PBE) [16] is used to describe the investigated by means of cohesive energy, generally, the
exchangeecorrelation energy function. The ultrasoft pseudo- cohesive energy is defined as the energy needed to decompose
potential [17] is used to describe the interaction between ion the compound into a single atom. Hence, the larger the
core and valence electron. The outermost electron configura- calculated value, the more stable the crystal structure [23].
tion for Mg is 3s2, and others are described by 4s2, 3d10 for Ca, Cohesive energies (Ecoh) of MgCu2, Mg2Ca and MgZn2 are
4s2 for Zn, 3d10, 4s1 for Cu, respectively. The parameters that calculated by expression as follows:

Fig. 1. Crystal structures of MgCu2 (a), Mg2Ca (b) and MgZn2 (c).
258 P. Mao et al. / Journal of Magnesium and Alloys 1 (2013) 256e262

Table 1
Structure parameters of MgCu2, Mg2Ca and MgZn2.
Phase Atom number in cell Space group Structure type Pearson sign Atom site
MgCu2 24 Fd-3m(227) C15 cF24 16Cu (0.625, 0.625, 0.625)
8Mg (0, 0, 0)
Mg2Ca 12 P63/mmc(194) C14 hP12 4Ca (0.33, 0.67, 0.062)
2Mg (0, 0, 0)
6Mg (0.34, 0.17, 0.25)
MgZn2 12 P63/mmc(194) C14 hP12 4Mg (0.33, 0.67, 0.062)
2Zn (0, 0, 0)
6Zn (0.34, 0.17, 0.25)

Table 2
Equilibrium crystal parameters (a, c), unit cell volume (V0) and density (r) of MgCu2, Mg2Ca and MgZn2.
Phase This work Exp. Cal.
a, nm c, nm V0, nm/cell r, g/cm3 a, nm c, nm a, nm c, nm
MgCu2 0.706 0.706 35.18 5.72 0.704 [18] 0.704 [18] 0.707 [18], 0.701 [19] 0.707 [18], 0.701 [19]
Mg2Ca 0.624 1.014 34.22 1.72 0.622 [20] 1.010 [20] 0.623 [21] 1.009 [21]
MgZn2 0.523 0.847 19.99 5.15 0.521 [22] 0.854 [22] 0.516 [19] 0.856 [19]

EAB
tot  NA Eatom  NB Eatom
A B
C44, the corresponding stability condition [26] are:
Ecoh 2
NA NB (C11 2C12)/3 > 0, C11  C12 > 0, C44 > 0. The independent
elastic constants for hexagonal are: C11, C12, C13, C33 and C44,
where EA the corresponding stability condition [27] are: C11 > 0; C11 
atom , Eatom are the energies of A and B atoms in the
B

free state, the calculated energies of Mg, Cu, Ca and Zn in free C12 > 0; C44 > 0; C11 C12 C33  2C213 > 0.
states are 972.4847, 1472.8555, 999.6320 and The calculated elastic constants of MgCu2, Mg2Ca and
1708.6826 eV/atom, respectively. The obtained results are MgZn2 are tabulated in Table 4. As can be seen from Table 4,
also listed in Table 3. the calculated results in this work are in good agreement with
As can be seen from the table, the calculated values in this experimental and theoretical values. Further analysis showed
work are in good agreement with experimental and theoretical that the calculation results satisfy the stability condition.
values, implying that the first principle calculation is a reliable Bulk moduli B and shear moduli G of MgCu2 are deduced
method. The negative heats of formation of MgCu2, Mg2Ca by the following formula [30]:
and MgZn2 show that these phases can stably exist, and the 1
lower the heats of formation, the stronger the forming ability. B C11 2C12 3
3
From Table 3, it can be concluded that MgCu2 phase has the
strongest forming ability, then MgZn2, and Mg2Ca. 1
From Table 3, we can know that MgCu2 has the largest G 3C44 C11  C12 4
5
value of cohesive energy, and far larger than Mg2Ca and
MgZn2, indicated that it has the most stable structure, then Bulk moduli B and shear moduli G of Mg2Ca and MgZn2
Mg2Ca, finally MgZn2. Further analysis found that in are also estimated by VoigteReusseHill (VRH) approxima-
MgeZneCa alloy by adding Cu can improve the structural tion [30]. The Voigt bounds of B and G are
stability through forming MgCu2 phase.  
2 1
BV C11 C12 C33 2C33 5
3.3. Elastic properties 9 2

Elastic constants are often used to characterize resist 1

deformation capacity to an externally applied stress. Cubic has GV 7C11  5C12 12C44 2C33  4C13 6
30
three independent elastic constants as follow: C11, C12 and

Table 3
Heat of formation (DH ) and the cohesive energy (Ecoh) of MgCu2, Mg2Ca and MgZn2.
Phase DH, kJ/mol Ecoh, kJ/mol
This work Exp. Cal. This work Exp. Cal.
MgCu2 13.28 11.70 [24] 6.91 [24], 10.91 [25] 297.83 284.70 [24] 279.90 [24], 311.65 [19]
Mg2Ca 11.34 e 12.44 [21] 167.83 e 168.87 [21]
MgZn2 11.47 10.90 [24] 8.00 [24], 12.95 [19] 134.22 142.50 [24] 139.60 [24], 89.06 [19]
 P. Mao et al. / Journal of Magnesium and Alloys 1 (2013) 256e262 259

Table 4
Elastic constants (C11, C12, C13, C33 and C44) of MgCu2, Mg2Ca and MgZn2.
Phase Elastic constants
C11, GPa C12, GPa C13, GPa C33, GPa C44, GPa
MgCu2 This work 113.35 80.28 e e 39.86
Cal. [19] 129.06 83.16 e e 43.73
Cal. [28] 107.90 79.00 e e 34.60
Mg2Ca This work 51.43 22.31 14.73 58.51 14.32
Cal. [26] 62.04 17.07 13.86 65.90 17.95
MgZn2 This work 91.25 87.27 28.62 147.59 20.21
Exp. [29] 107.25 45.45 27.43 126.40 27.70
Cal. [19] 91.25 85.27 23.38 198.31 24.88

Table 5
The bulk moduli (B), shear moduli (G), Youngs moduli (E ), elastic constants (Cij), G/B, Poisson ratio (n) anisotropic coefficient (A) of MgCu2, Mg2Ca and
MgZn2.
Phases B, GPa G, GPa E, GPa G/B C12  C44, GPa n A
MgCu2 Present 91.30 30.53 82.41 0.33 40.42 0.35 2.41
Cal. [19] 98.46 35.42 63.89 0.36 e 0.39 1.91
Cal. [28] 88.60 26.50 72.30 0.30 e e e
Mg2Ca Present 29.43 15.72 40.04 0.53 7.99 0.27 0.98
Cal. [26] 31.06 18.99 55.74 0.61 e 0.20 0.79
MgZn2 Present 68.79 12.65 35.77 0.18 67.06 0.41 10.15
Cal. [19] 70.71 16.12 45.57 0.23 e 0.39 8.32

And the Reuss bounds are where the subscripts V and R represent the Voigt and the
Reuss. Further, Youngs moduli E, Poissons ratio n and
C11 C12 C33  2C213 anisotropic coefficient A are obtained according to the
BR 7
C11 C12 2C33  4C13 following formula [30]
    9BG
5 C11 C12 C33  2C213 C44 C66 E 11
GR   3B G
2 3BV C44 C66 C11 C12 C33  2C213 C44 C66
8 3B  2G
n 12
Finally, the expression of B and G are 23B G

1 2C44
B BV BR 9 A 13
2 C11  C12
1
G GV GR 10 The calculated results are listed in Table 5, the bulk
2
moduli B, shear moduli G, Youngs moduli E and Poissons

(a) (b)
100 90
90 80 Poisson ratio
B
70 E
80 G
60
Poisson ratio, E (GPa)

70 50
40
B,G (GPa)

60
30
50
0.8
40
0.6
30
0.4
20 0.2
10 0.0
MgCu Mg Ca MgZn MgCu Mg Ca MgZn
Phase Phase

Fig. 2. Bulk moduli B, shear moduli G (a) and Youngs moduli E and Poisson ratio (n) (b) of MgCu2, Mg2Ca and MgZn2.
260 P. Mao et al. / Journal of Magnesium and Alloys 1 (2013) 256e262

80
20 0.008 Ca p Zn d
Cu d
Fermi level Fermi level Fermi level
10 0.004 40

0 0.000 0
Cu s 0.8 Ca s Zn s
0.4 1
0.4

0.0 0.0 0

DOS (eV)
Mg p
DOS (eV)

0.8
Mg p 6 Mg p

DOS (eV)
2
0.4 3 1
0.0 0 0
Mg s 2 Mg s Mg s
0.4 0.8
1
0.4
0.0 0 0.0
20 MgCu Mg Ca
10 60 MgZn
10 5 30
0 0
-12.5-10.0 -7.5 -5.0 -2.5 0.0 2.5 5.0 7.5 10.0 12.5 0
-12.5-10.0 -7.5 -5.0 -2.5 0.0 2.5 5.0 7.5 10.0 12.5 -12.5-10.0 -7.5 -5.0 -2.5 0.0 2.5 5.0 7.5 10.0 12.5
Energy (eV) Energy (eV) Energy (eV)

(a) (b) (c)

Fig. 3. Density of states of MgCu2 (a), Mg2Ca (b) and MgZn2 (c).

ratio n of MgCu2, Mg2Ca and MgZn2 are shown in Fig. 2. 3.4. Electronic structures
From Table 5, it can be found that E and G are satisfied the
relation G E/2(1 n). The bulk moduli is usually assumed The electronic structure was calculated to further under-
to be a measure of resist deformation capacity upon applied stand the bonding characteristics of MgCu2, Mg2Ca and
pressure [31]. The larger the value of bulk moduli is, the MgZn2, and further reveal the mechanism about structural
stronger capacity of the resist deformation is. From Fig. 2, we stability and elastic properties of the three phases. Structural
can conclude that the ability to resist deformation from strong to stability of intermetallic compound is associated with its
weak is MgCu2, MgZn2 and Mg2Ca, respectively. Similarly, the bonding electronic orbits. For covalent bond, it depends on the
shear moduli are a measure of resist reversible deformation by depth and width of band gap near Fermi level, while ionic
shear stress [31]. The larger the value is, the stronger capacity of bond is determined by the charge transfer between atoms. The
the resist shear deformation is. The calculated results demon- calculated total (partial) density of states (DOS) of the three
strate that MgCu2 has the largest value, and then followed by intermetallic compounds are shown in Fig. 3. It is found that
Mg2Ca and MgZn2. Hence, the resist deformation capacity of the main bonding peaks of MgCu2, Mg2Ca and MgZn2 are
MgCu2 would be much stronger than Mg2Ca and MgZn2. Be- located in range from 10e0 eV, originate from the contri-
sides, Poissons ratio is also a measure of the stability of the bution of valance electron numbers of Mg s, Mg p, Cu s and
crystal against shear, which usually ranges from 1 to 0.5. The Cu d orbits; Mg s, Mg p, Ca s and Ca p orbits; Mg s, Mg p, Zn
larger the Poissons ratio is, the better the plasticity is [27]. The s and Zn d orbits, respectively. Further analysis of Fig. 3, it can
calculated results demonstrate that MgZn2 has the best plasticity be seen that for MgCu2, orbits are mainly Mg s state and Cu s
because of the largest value of Poissons ratio, next is MgCu2, state hybrid; for Mg2Ca, orbits are Mg s, p state and Cu s, p
and the last is Mg2Ca. Furthermore, Youngs modulus is defined state hybrid; for MgZn2, orbits are Mg s state and Zn s state
as the ratio between stress and strain, and it also provided a hybrid. From the perspective of covalent bond, the stability of
measure of stiffness of the solid materials. The larger the value Mg2Ca phase is stronger than MgCu2 and MgZn2, which are
is, the stiffer the material is. The calculated results show that the not entirely consistent with cohesive energy results. Therefore,
stiffness of MgCu2 is the largest then Mg2Ca and the last is it is need to consider the ionic bond feature of the three
MgZn2. intermetallic compounds.
The ratio of shear modules to bulk modules (G/B) of poly- The Mulliken electron occupation number of MgCu2,
crystalline phases is used to predicate the brittle and ductile Mg2Ca and MgZn2 are tabulated in Table 6. It is found that for
behavior of materials [31]. A high (low) G/B value is associated MgCu2, the charge transfer from Mg atoms to Cu atoms, the
with brittleness (ductility). The critical value, which used to transfer number is 5.04 (1.26  4); for Mg2Ca, the charge
separate brittleness from ductility, is about 0.57. The G/B values
Table 6
of MgCu2, Mg2Ca and MgZn2 are 0.33, 0.53 and 0.18, respec-
Mulliken electronic populations of MgCu2, Mg2Ca and MgZn2.
tively, so MgCu2, Mg2Ca and MgZn2 are all ductile. The
Phase Species s p d Total Charge/e
C12  C44 value can also define the ductility (brittleness) of
crystal [32]. If the value is positive, it indicates polycrystalline MgCu2 Mg 0.40 6.35 0.00 6.74 1.26
Cu 0.72 1.16 9.75 11.63 0.63
phases are ductile, otherwise, it is brittle. From Table 5, it can be
Mg2Ca Mg (I) 0.92 7.45 0.00 8.37 0.37
obtained that MgCu2, Mg2Ca and MgZn2 are all ductile, because Mg (II) 0.93 7.55 0.00 8.48 0.48
the C12  C44 value are all positive, which is in good agreement Ca 2.44 6.00 0.66 9.10 0.90
with the previous (G/B) results. Hence, with the addition of Cu MgZn2 Mg 0.51 6.46 0.00 6.97 1.03
element, the plasticity of MgeZneCa alloy will be improved by Zn (I) 0.72 1.79 9.95 12.46 0.46
Zn (II) 0.78 1.81 9.95 12.53 0.53
forming the ductile phase of MgCu2.
 P. Mao et al. / Journal of Magnesium and Alloys 1 (2013) 256e262 261

Fig. 4. Electron density difference of MgCu2 (a), Mg2Ca (b) and MgZn2 (c).

transfer from Ca atoms to Mg atoms, the transfer number is Mg2Ca and MgZn2, the plasticity of MgZn2 phase is the best,
3.60 (0.90  4); for MgZn2, the charge transfer from Mg the stiffness of MgCu2 is the largest and MgCu2, Mg2Ca and
atoms to Zn atoms, the transfer number is 4.12 (1.03  4). MgZn2 are all ductile phases. Electronic structures show that
Hence, the ionic bonds of the three intermetallic compounds MgCu2 has the strongest structural stability, due to the strong
from strong to weak are: MgCu2, MgZn2 and Mg2Ca. ionic bond in the system. Charge density difference can
From the covalent and ionic bond results, it can be found directly reflect the bonding characteristics. The bonding
that MgCu2 has the strongest structural stability because of characteristics of MgCu2, Mg2Ca and MgZn2 are all covalent
strong ionic bond in the system. While the structural stability bonds, ionic bonds and metallic bonds. These results have a
of Mg2Ca is stronger than MgZn2, due to the result of both very significant role for the further optimization the high
covalent and ionic bonds. performance MgeZneCa alloy.
In this work, to further reveal the covalent and ionic
bonding characteristics, the charge density difference are
Acknowledgments
investigated. Charge density difference can directly reflect the
bonding characteristics. The results are shown in Fig. 4. The
This work is supported by National Key Technology
contour lines are plotted from 4  105 w 3  105 V/nm3
Research and Development Program of Ministry of Science
with 105 V/nm3 interval. From Fig. 4(a), the bonding be-
and Technology of China (2011BAE22B00), Program for
tween Cu and its adjacent Cu atom are mainly covalent bonds,
Liaoning Innovative Research Team in University.
bonding between Cu and Mg are ionic bonds and bonding
between Mg and Mg are metallic bonds. In Fig. 4(b), the
bonding between Mg and its nearest Mg atom are covalent References
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