Solid State Sciences 17 (2013) 1e5

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Solid State Sciences

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Theoretical study of the structural phase transformation and elastic properties

of the zirconium nitride under high pressure
Yan-Jun Hao a, Hai-Sheng Ren b, Bo Zhu a, Jun Zhu a, b, *, Jian-Ying Qu a, Long-Qing Chen a
a
College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
b
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

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

Article history: The structural phase transition and elastic properties of zirconium nitride (ZrN) are investigated by using
Received 3 September 2011 density functional theory (DFT) methods within the PerdeweBurkeeErnzerhof (PBE) form of generalized
Received in revised form gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrN are in good
3 June 2012
agreement with the available experimental data and other theoretical results. The obtained phase
Accepted 23 August 2012
Available online 30 August 2012
transition B1 / B2 at ca. 210.41 GPa. This conclusion is in agreement with that of Hao et al., contrary to
the theoretical calculation of Ojha et al. using a two-body interionic potential theory. We also found that
the NiAs and WC phases are not stable in the whole pressure range considered. Especially, the elastic
Keywords:
First-principles calculations
properties of B1-ZrN under high pressure are predicted. It is noted that the elastic constants, bulk moduli,
Elastic properties shear moduli, compressional and shear wave velocities as well as Debye temperature of B1-ZrN increase
Phase transition monotonically with increasing pressure. By analyzing G/B, the brittle-ductile behavior of ZrN is assessed.
ZrN In addition, polycrystalline elastic properties are also obtained successfully for a complete description of
elastic properties.
Ó 2012 Published by Elsevier Masson SAS.

1. Introduction
As one of 4d-transition metal nitrides, ZrN has excellent wear
resistance, high hardness, good lubricity and ductility and better
chemical stability, which makes it an attractive coating material for
machine tools. In addition, ZrN has also been used as a diffusion
barrier layer in on a variety of situations including integrated
circuits, gate materials, thin film resistors, Josephson junctions,
decorative coatings, superconducting films, and thin films used in
solar cells [1e3]. Therefore, there have been extensive studies on
ZrN in past few decades.
Pressure-induced structural phase transformation and elastic
constants of ZrN were studied by Ojha et al. [4] who used a two-
body interionic potential method to obtain the Rocksalt-type (B1)
phase transforms to CsCl-type (B2) at 94 GPa. Chen and Jiang [5]
investigated the elastic properties and electronic structures of 4d-
transition metal mononitrides and 5d-transition metal mono-
nitrides with both rocksalt and zinc-blende structures by using the
DFT method and predicted the transition pressure of Zinc blende
(B3) to B1 phase for ZrN at ca.
16 GPa. In another theoretical work
* Corresponding author. College of Physical Science and Technology, Sichuan
University, Chengdu 610064, China. Tel.: þ86 02885418566; fax: þ86 02885412322.
E-mail address: ZhuJun@scu.edu.cn (J. Zhu).
by Zhao et al. [6], they employed the DFT method to study the
structural, mechanical and electronic properties of 4d-transition
metal mononitrides and found that among the considered struc-
tures, rocksalt structure is the most stable for ZrN. Recently, Hao
et al. [7] used DFT with the plane wave basis set method to calculate
the electronic structure, elastic and thermodynamic propertied of
ZrN. The results demonstrate that the transition of B1 / B2 occurs
at 205 GPa. However, the differences in phase transition pressure
between the result of Ojha et al. and study of Hao et al. are larger.
On the other hand, elastic properties of a solid are important
because they relate to various fundamental solid-state
phenomena such as interatomic bonding, equations of state,
and phonon spectra. Elastic properties are also linked thermo-
dynamically with specific heat, thermal expansion, Debye
temperature, and Grüneisen parameter. Most importantly,
knowledge of elastic constants is essential for many practical
applications related to the mechanical properties of a solid: load
deflection, thermoelastic stress, internal strain, sound velocities,
and fracture toughness [8,9]. To date, only a few theoretical
methods have been applied to calculate the elastic constants of
ZrN at zero temperature and zero pressure, such as two-body
interionic potential method [4] and DFT method [5e7].
However, very few studies have been performed on elastic
properties under high pressures.

1293-2558/$ e see front matter Ó 2012 Published by Elsevier Masson SAS.

http://dx.doi.org/10.1016/j.solidstatesciences.2012.08.010
2 Y.-J. Hao et al. / Solid State Sciences 17 (2013) 1e5

Therefore, in the present work, we investigated the phase

sequence with pressures and elastic properties at high pressures B1
-1552
B2
using the DFT method based on pseudopotential plane wave basis
B3
set. This paper is organized as follows: In Section 2, we make a brief
NiAs
review of the theoretical method. The calculated results with some -1553
WC

Energy (eV/cell)
discussions are presented in Section 3 and compared with the
previous experimental and theoretical results. Conclusions are
summarized in Section 4. -1554

2. Theoretical method
-1555
Total energy electronic structure calculations are performed
based on pseudopotential plane wave basis set, within the gener-
alized gradient approximation (GGA) with the functional of Per- -1556
15 18 21 24 27 30 33 36
dew, Burke, and Ernzerhof (PBE) [10] for the exchange correlation
potential, as implemented through the Cambridge Serial Total Volume (Å 3/cell)
Energy Package (CASTEP) code [11]. In pseudopotential basis set,
Fig. 1. Energy versus volume curves of ZrN in B1, B2, B3, NiAs, and WC phases at
the effect of core electrons and nuclei is replaced by an effective
T ¼ 0 K.
ionic potential, and only the valence electrons, which are directly
involved in chemical bonding, are considered. The wave functions
3. Results and discussion
of the valence electron are expanded by plane wave basis set with
an energy cutoff of 950 eV, which are tested to be fully converged
3.1. Pressure-induced structural phase transition
with respect to total energy for many different volumes. Pseu-
doatom calculations are performed for Zr 4s24p64d25s2 and N
2s22p3. For the Brillouin zone k-point sampling, we use the We first calculated the total energy E of B1, B2, B3, NiAs, and
13  13  13 MonkhorstePack scheme for B1, B2 and B3, tungsten carbide (WC) structures of ZrN corresponding to a primi-
13  13  10 and 13  13  14 for NiAs and WC structure, tive cell volume, which is two atoms for B1, B2, B3 and WC and four
respectively. With these choices of parameter, the self-consistent atoms for NiAs, as in Fig. 1. This figure clearly shows that the most
convergence of the total energy is less than 1  10
6 eV/atom. stable structure is B1 phase. We then make a fit of these energy-
The BrodydeneFletchereGoldfarbeShanno (BFGS) minimization volume (E
V) data to the third-order BircheMurnaghan (BM3)
scheme [12] is used in geometry optimization. The tolerances are equation of state (EOS) [16]. The obtained lattice parameters a, b, c,
0

set as the difference in total energy being less than 1  10
5 eV/
atom; the maximum ionic HellmanneFeynman force is less than
0.03 eV/Å; the maximum ionic displacement is less than 0.001 Å;
and the maximum stress is less than 0.05 GPa. These parameters
are carefully tested. And we can find that they are sufficient in
leading to well converged total energy and elastic constants
calculations.
In order to calculate the elastic constants under hydrostatic
pressure, the strains to be non-volume conserving are used, which
are appropriate for the calculation of the elastic wave velocities.
The elastic constants Cijkl with respect to the finite strain variables
is defined as [13,14]


vsij ðXÞ
Cij ¼
vekl x
equilibrium volume V0 , bulk modulus B0 and its first derivative B 0
at 0 K are listed in Table 1, together with other theoretical results
[4,6,17e21] and experimental values [22]. The predicted lattice
parameters of B1 structure of ZrN compare well with the experi-
mental findings [22].
The thermodynamically stable phase at some given pressure
and temperature is the one with the lowest Gibbs free energy G
G ¼ E þ PV
TS (4)
where E, S, P, and V are the internal energy, vibrational entropy,
pressure and volume, respectively. Our theoretical calculations are
Table 1
The calculated lattice constants (Å), primitive cell volume (Å3) and bulk modulus
(1)
(GPa) of ZrN at T ¼ 0 K and P ¼ 0 GPa, together with the available experimental data
and other theoretical results.

a c V0 B0 B0
where sij and ekl are the applied stress and Eulerian strain tensors
and X and x are the coordinates before and after the deformation. B1 Present work 4.590 24.18 250 4.23
GGAa 4.593 24.22 258 4.18b
For the isotropic stress, we have [14,15] TBIPTc 3.272 8.78
Exptd
P  4.580 24.02
B2 Present work 4.012 22.83 225 4.19
Cijkl ¼ cijkl þ 2dij dkl
dil djk
dik djl (2)
2 TBIPTc 3.447 10.24
B3 Present work 4.964 30.58 179 4.04
! GGAe 4.990 31.06 180
2
1 v EðxÞ NiAs Present work 3.201 5.678 25.19 225 4.19
cijkl ¼ (3)
VðxÞ veij vekl LDAf 3.220 5.540 24.90 228g
X WC Present work 3.132 2.918 24.80 222 4.08
GGAg 3.120 2.910 24.60 225
where Cijkl denotes the second-order derivatives with respect to the a
Ref. [17].
infinitesimal strain (Eulerian). The fourth-rank tensor C has b
Ref. [7].
generally 21 independent components. However, this number is c
Ref. [4]. Using two-body interionic potential theory (TBIPT).
greatly reduced when taking into account the symmetry of the d
Ref. [22].
e
crystal. For a cubic crystal, they are reduced to three independent Ref. [18].
f
Ref. [19].
components, i.e. C11, C44 and C12, and five for a hexagonal crystal i.e. g
Ref. [6].
C11, C33, C44, C12 and C13.
 Y.-J. Hao et al. / Solid State Sciences 17 (2013) 1e5 3

available experimental data and the previous theoretical calcula-

tions. Obviously, our calculated results are in accordance with the
0.03 experimental data [23] and results calculated by others [5,6]. The
NiAs calculated pressure dependence of the elastic constants of B1 phase
Enthalpy (mev/atom)

B3 at zero temperature are shown in Fig. 3. From this figure we can

0.02 observe that three elastic constants increase monotonically with
applied pressure. C11 increases dramatically with the applied
WC
pressure and C12 has a moderate increase as well as C44. As we all
0.01 know that the elastic constant C11 is elasticity in length, which is
B2 induced a change by longitudinal strain, and the C12 and C44 are
elasticity in shape, which is a shear constant. A transverse strain
B1
0.00 produces not a change in volume but a change in shape. Therefore,
it is noted that the change of C11 is more sensitive to pressure than
-14.94 GPa 210.41 GPa other two, while C44 is the most unresponsive one. The criterion for
0 50 100 150 200 250 the mechanical stability of crystal structures are expressed by [24]:
Pressure (GPa) for cubic structure, C11 > 0, C44 > 0, C11 > jC12j > 0, and
(C11 þ 2C12) > 0; for hexagonal structure, C44 > 0, C11 > jC12j > 0,
Fig. 2. Calculated enthalpy for B2, B3, NiAs and WC phases with respect to B1 as
and (C11 þ 2C12) C33 > 2C13. Our calculated theoretical Cij values
a function of pressure at T ¼ 0 K.
satisfy these conditions for any pressure p, ensuring the mechanical
stability of ZrN under pressure.
performed at T ¼ 0 K, therefore, the Gibbs free energy G is equiv- The isotropic aggregate bulk modulus B and shear modulus G
alent to the enthalpy, H ¼ E þ PV, where P ¼
ӘE/ӘV. In general, the can be obtained from elastic constants according to the Voigte
equilibrium phase transition pressure is determined by calculating ReusseHill (VRH) average scheme [25]. For cubic and hexagonal
the total energy curves of the two random phases and finding the phase, the bulk modulus BV and BR and shear modulus GV and GR
common tangent, which is difficult to calculate accurately. There- can be obtained using the expressions given in Ref. [22] (The
fore, we calculate the enthalpy of ZrN corresponding to five struc- subscript V denotes the Voigt bound, R denotes the Reuss bound).
tures. Due to the tiny difference in enthalpy between two random The arithmetic average of Voigt and Reuss bounds is termed as the
structures, we plot the enthalpy difference as a function of pressure VoigteReusseHill approximations [26]
as shown in Fig. 2. From this figure, we can see that the phase
1 1
transition of B3 to B1 structure occurs at ca.
14.94 GPa, which is in G ¼ ðG þ GV Þ B ¼ ðB þ BV Þ (5)
good agreement with the calculated result of Chen and Jiang [5]. It 2 R 2 R
is also noted that the B1 to B2 phase transition pressure is Thus, the isotropically averaged aggregate velocities for
210.41 GPa and this result is in agreement with that of Hao et al. [7], compressional (yP) and shear waves (yS) are written as
contrary to the theoretical calculation of Ojha et al. [4] using a two- sffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi


body interionic potential theory. Meanwhile, we also find that the 4 pffiffiffiffiffiffiffiffi
NiAs and WC phases are not stable in the whole pressure range yp ¼ Bþ G r ys ¼ G=r (6)
3
considered.
with r the density. In Figs. 4 and 5, we present the pressure
3.2. Elastic properties dependence of bulk modulus, shear modulus, and velocities for
compressional (yp) and shear waves (ys). Obviously, the bulk
The calculated elastic constants of five phases for ZrN at zero modulus, shear modulus, and velocities for compressional (yp) and
temperature and zero pressure are listed in Table 2, along with shear waves (ys) show a linear increase with increasing pressure.
To complete the elastic properties of ZrN, we also calculate the
Table 2
polycrystalline Young’s modulus and Poisson’s ratio using the
The elastic constants Cij (GPa), bulk modulus B (GPa), shear modulus G (GPa), Yong’s following the formulas
modulus E (GPa), Poisson’s ratio s, the ratio of B/G and Deby temperature (Q) of ZrN
at T ¼ 0 K and P ¼ 0 GPa, together with the experimental values and other theoretical
1500
results. C11
C11 C33 C44 C12 C13 B G B/G E s Q C44
1250
B1 Present 530 126 110 250 155 1.61 385 0.24 667 C12
work
Elastic constants (GPa)

GGAa 563 122 101 255 158 1.61 393 0.24 673 1000
Exptb 471 138 88 215 157 1.37 380 0.21 669
B2 Present 478 34 98 225 74 3.05 199 0.35 461
work 750
B3 Present 261 62 139 179 61 2.92 165 0.35 442
work
GGAc 250 60 144 180 57 3.14 144 0.37 427 500
NiAs Present 412 517 75 108 121 225 118 1.91 301 0.28 588
work
250
GGAa 408 520 74 115 130 228 115 1.98 296 0.28 581
WC Present 406 589 67 136 84 222 119 1.86 303 0.27 589
work
0
GGAa 417 599 69 136 85 225 118 1.91 301 0.28 585 0 25 50 75 100
a
Ref. [6]. Pressure (GPa)
b
Ref. [23]. B/G, s and Q are obtained from the elastic constants.
c
Ref. [5]. Fig. 3. Calculated pressure dependence of Cij of B1-ZrN at T ¼ 0 K.
4 Y.-J. Hao et al. / Solid State Sciences 17 (2013) 1e5

875 hand, Frantsevich et al. [28] proposed distinguishing brittleness

and ductility by Poisson’s ratio s. According to Frantsevich, the
Moduli (GPa) and Debye temperature (K)

750 critical value of Poisson’s ratio of a material is 1/3. For ductility

625
500
375
250
125
0 25 50
Pressure (GPa)
Fig. 4. Pressure dependence of bulk modulus B, shear modulus G, Young’s modulus E,
and Debye temperature Q in B1-ZrN at T ¼ 0 K.
9BG
E ¼
3B þ G
3B
2G
s¼
2ð3B þ GÞ
Using relations above the computed bulk modulus B, shear
modulus G, Young’s modulus E, and Poisson’s ratio s at 0 GPa are
also summarized in Table 2, along with experimental data [23]
and other theoretical results [5,6]. We also present the pressure
dependence of Young’s modulus in Fig. 4. It can be seen that
Young’s modulus shows a linear increase with increasing
pressure.
In order to predict the brittle and ductile behavior of solids, Pugh
[27] introduced a simple relationship that the ratio of bulk to shear
modulus (B/G) is associated with ductile or brittle characters of
material. A high B/G value corresponds to ductility, whereas a low
ratio is associated with brittleness. Pugh [27] gave a critical value
for ductileebrittle transition. If B/G < 1.75, the material behaves in
a brittle manner, otherwise, in a ductile manner. At 0 K and 0 GPa,
our calculated values of B/G for ZrN are listed in Table 2, which
shows that this material is brittle for B1 phase and ductile for B2,
B3, NiAs and WC phases. This conclusion is in accordance with
theoretical results [5,6] and experimental data [23]. On the other
materials such as ceramics, the Poisson’s ratio is more than 1/3.
Therefore, the obtained Poisson’s ratio for ZrN (Table 2) also indi-
cates the brittle and ductile character of the materials in the same
order as B/G.
B Generally speaking, all the known crystals are elastically
G anisotropic, even the cubic crystal, which is isotropic in structure,
E
has elastic anisotropy as a result of a fourth-rank tensor property of
Θ
elasticity. A proper description of an anisotropic behavior has a very
important implication in engineering science as well as in crystal
physics. For a cubic crystal, the elastic anisotropic parameter A is
evaluated by [29]
75 100
2C44
A ¼ (9)
C11
C12
For elastically isotropic crystals, anisotropic parameter A must
be equal to one, while any departure from unity corresponds to
the degree of elastic anisotropy possessed by the crystal. Our
calculated the anisotropic parameter A for B1-ZrN at 0 GPa is 0.6,
which is in good agreement with theoretical value 0.53 [6]. The
(7)
obtained anisotropy parameters A at different pressures are
presented in Fig. 6. Obviously, the anisotropy parameter A of B1-
ZrN decreases gradually with increasing pressure, and deviates
(8)
from one, which means the anisotropy become stronger under
pressure, which is due to the fact that the elastic constants C11
and C12 are largely affected by pressure. The elastic anisotropy is
only dependent on the symmetry of the crystal. The elastic
constants have been changed due to the variations of structure of
crystal under applied pressures, which has given to variational
elastic anisotropy.
3.3. Thermodynamic properties
The Debye temperature is an important physical quantity and
closely related to the elastic constants, specific heat, thermal
coefficient, and melting temperature. At low temperatures, the
vibrational excitations arise solely from acoustic vibrations, and the
Debye temperature Q calculated from elastic constants should be
the same as that determined from specific heat measurements. One
of the standard methods to calculate the Debye temperature (Q) is
from the data of elastic constants, since the Debye temperature may
be estimated from the averaged sound velocity ym by the following
equation [30]

14
vp
12 vs 0.6

10
Velocity (Km/s)

0.5
Anisotropic factors

6 0.4

4
0.3

0 25 50 75 100 0.2
0 25 50 75 100
Pressure (GPa)
Pressure (GPa)
Fig. 5. Predicted compressional and shear wave velocities of B1-ZrN as a function of
pressure at T ¼ 0 K. Fig. 6. Anisotropic factors of B1-ZrN at T ¼ 0 K as a function of pressure.
 Y.-J. Hao et al. / Solid State Sciences 17 (2013) 1e5

 References
h 3n NA r 1=3
Q ¼ ym (10)
k 4p M
where h is the Planck’s constant, k the Boltzmann’s constant, NA the
Avogadro’s number, n the number of atoms per formula unit, M the
molecular mass per formula unit, r (r ¼ M/V) the density, and ym is
obtained from
" !#
1=3
1 2 1 [5] W. Chen, J.Z. Jiang, J. Alloys Compd. 499 (2010) 243.
ym ¼ þ (11)
3 y3S y3p
where ys and yp are compressional and shear wave velocity,
respectively, which can be obtained from equation (6). The
computed Debye temperature of five phases for ZrN at 0 GPa are
listed in Table 2, together with available experimental values [23]
and other theoretical results [5,6]. We can see the agreements
among them are very good. The results for B1-ZrN at different
pressure P are also plotted in Fig. 4.
4. Conclusions
We have performed first-principles calculations to investigate
the structural phase transitions and elastic properties of ZrN at
T ¼ 0 K. By analyzing the enthalpyepressure curves for B1, B2, B3,
NiAs, and WC phases of ZrN, we find transition pressure from B1 to
B2 at ca. 210.41 GPa, which is in agreement with that of Hao et al.,
contrary to the theoretical calculation of Ojha et al. The elastic
constants of B1 phase under high pressures are also predicted. From
the elastic constants, the bulk modulus, shear modulus, compres-
sional and shear wave velocities are obtained successfully. We find
the bulk modulus, shear modulus, compressional and shear wave
velocities increase monotonically with increasing pressure. For
a complete description of elastic properties, Poisson’s ratio, elastic
anisotropy and Debye temperature have been also evaluated.
Acknowledgments
The authors thank the National Natural Science Foundation of
China for financial support (Grant Nos. 11004141, 11174212) and
would like to thank prof. Gang Xiang for useful comments.
5
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