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987

Subject classification: 61.25.Mv; 65.50.+m; 66.20+d; S1; S4

of Liquid Less Simple Metals

F. Zahid (a), G.M. Bhuiyan1 ) (b), S. Sultana (a), M.A. Khaleque (a),

R.I.M.A. Rashid (a), and S.M.M. Rahman (c)

(a) Department of Physics, University of Dhaka, Dhaka-1000, Bangladesh

(b) Technische Universitat Chemnitz, Institut fur Physik, D-09107 Chemnitz, Germany

(c) Department of Physics, Sultan Qaboos University, P.O. Box 36, Postal Code 123,

Al-Khod, Muscat, Oman

(Received August 21, 1998; in revised form June 9, 1999)

Static structure factors, Sq, thermodynamic properties and shear viscosities for liquid Zn, Cd, Hg,

In, Tl, Sn, Pb, Sb, and Bi are investigated systematically. A model pseudotential which combines

the sp- and d-band contributions is employed to derive interionic interactions. The liquid state is

described by using the thermodynamically self-consistent variational modified hypernetted chain

(VMHNC) integral equation theory, and also by using the linearised version of the Weeks-Chandler-Andersen (LWCA) thermodynamic perturbation theory of liquids. Results of calculations for

all of the above properties are found to be in good agreement with available experimental data.

The calculated results also reveal qualitatively that there is a relationship between the rate of

change of viscosity with temperature and the depth of the potential well concerned.

1. Introduction

Elements lying near the bottom of the 3d, 4d and 5d series (for example, Zn, Cd, Pb,

Hg, Sn, In etc.) have completely filled d bands. Nonetheless, their physical properties

are significantly influenced [1 to 3] by the d bands via sd mixing (sometimes referred to

as sd hybridization). This is the main reason to call these elements as the less simple

metals. Therefore, a complete description of these systems requires a model that can

take into account both sp- and d-band effects in the interionic interactions.

Recently Bretonnet and Silbert (BS) [4] have proposed a model to describe interionic interactions, primarily, for liquid transition metals. This model treats sp and d

bands separately within the well established pseudopotential formalism. The sp band is

described via the empty core model; the d-band contribution is derived from the dband scattering phase shift by using the inverse scattering approach. The resulting model pseudopotential thus reduces to a simple local form which appears similar to that of

the Heine-Aberenkov model [5]. The main difference between these two is that the

core term in the former one is a function of distance and in the latter it is a constant.

The BS model is simple to handle numerically. Moreover, the local form permits one to

extend this model to other liquid metals for which effects of sd hybridization are significant. The BS model has also proved to be successful for liquid transition metal calculations [6, 7]. Note that the norm conserving non-local pseudopotentials are, in principle,

1

988

F. Zahid et al.

to be preferred for accurate predictions. But there are evidences that local pseudopotentials describe physical properties, in some cases, even better [1] than the former

ones.

In the theory of liquid metals the knowledge of static structure factor, Sq, or its

fourier transform, gr, is the essential prerequisite for a complete description of static,

thermodynamic as well as transport properties. The study of viscosity is important for

the metallurgical and industrial purposes. For example, the rates of many industrially

important reactions are limited by the diffusion of the reactant species. Moreover,

knowledge of viscosity is required in the theoretical determination of critical cooling

rates for glass formation.

In the present work static structure factors, specific heat at constant pressure and

shear viscosities are investigated in the vicinity of the melting temperatures. The temperature dependence of viscosity has also been examined. Two separate liquid state

theories are used to carry out the structural calculations. One is the thermodynamically

self-consistent variational modified hypernetted chain (VMHNC) [8] integral equation

theory and another is the linearised version of the Weeks-Chandler-Andersen (LWCA)

[9] thermodynamic perturbation theory of liquids. Although huge bank of experimental

[10 to 13] as well as theoretical [14] data are available in the literatures, nobody until

now performed systematic calculations both for static and transport properties on the

same footing. In addition it is also tempting to extend the BS model to the study of

liquid simple metals.

Recent experimental data [13] as well as theoretical calculations [14, 15] suggest that

hard sphere (HS) liquids describe some physical properties of simple liquid metals very

well. Recently, Itami and Sugimura [16] reported that HS results of shear viscosity for

liquid Sn agree better with the corresponding space laboratory data [17]. Furthermore,

HS analytic expressions for the above physical properties are well documented [13 to

15]. Therefore, it is natural to choose a HS reference as a first approximation in the

perturbative calculations.

The layout of this paper is as follows. In Section 2 we briefly describe the derivation

of the effective interionic interaction. The outline of the VMHNC and LWCA theories

of liquids is presented in the same section. This section also includes formulas for shear

viscosity calculations. In Section 3 results of calculations are presented and discussed.

Some concluding remarks are presented in the same section.

2. Theories

2.1 Effective pair potentials

The local pseudopotential may be constructed by the superposition of sp- and d-band

contributions as [4]

8 2

r

P

>

<

Bm exp

if r < Rc ;

ma

1

wr m1

>

: Z

r

if r > Rc ;

where a, Rc and Z stand for softness parameter, core radius and the effective s-electron

occupancy number, respectively. The term inside the core is obtained from d-band scattering phase shift by using an inverse scattering approach. This term takes care of the

989

d-band effect. The term outside the core is the bare Coulomb interaction between an

electron and an ion. The coefficient Bm depends on a, Rc and Z [18]. The unscreened

form factor of (1) may be written as

"

#

B1 J1

8B2 J2

4pZ

3

n cos qRc

wq 4pna

2

q2

1 a2 q2 2 1 4a2 q2

with

Rc

Rc

sin qRc

1 m2 a2 q2 1 m2 a2 q2

Jm 2 exp

ma

ma

maq

Rc

2

1 m2 a2 q2 cos qRc ;

ma

where n denotes ionic number density. The effective interionic potential is given by

0

1

1

Z@

2

FN q sin qr dqA ;

4

vr

1

r

p

0

where

FN

q2 wq2

4 pZ n

!2

1

1

1

:

Eq 1 Gq

In (5), Eq denotes the dielectric function and Gq takes care of the local field corrections; these functions are taken from Ichimaru-Utsumi [19].

2.2 The VMHNC theory

The variational modified hypernetted chain (VMHNC) theory, originally proposed by

Rosenfeld [8], belongs to a new generation of fairly accurate integral equation theories

of liquids. Like most other integral equation theories the VMHNC solves the OrnsteinZernike (OZ) equation with a closure relation

gr exp hr cr bvr Br ;

where b is the inverse of temperature times Boltzmann constant. The bridge function

Br is approximated by using the analytic solution of the Percus-Yevick equation for

HS namely Br BHS

PY r; y. The packing fraction y is the variation parameter which is

determined by minimising the VMHNC configurational Helmholtz free energy. Once y

is fixed for a specific thermodynamic state, Sq or pair correlation function gr can be

evaluated.

2.3 The LWCA theory

The starting point of the linearised version of the Weeks-Chandler-Andersen (LWCA)

theory [9] is the WCA thermodynamic perturbation theory [20]. In the WCA the socalled blip function is defined as

Pr Ys r fexp bvr exp bvs rg ;

990

F. Zahid et al.

where vr and vs r denote the soft sphere and HS potentials, respectively. Ys is the

cavity function. The function r2 Pr gives two sharp tooth-shaped nonlinear features

when plotted as a function of r. In the LWCA theory these are approximated by rightangle triangles (for details see Ref. [9]). Fourier transform of Pr is then expanded in

terms of Bessel functions. By use of the thermodynamic condition that for an effective

HS diameter Pq vanishes, one gets [9]

2 bsv0 s S 2

bvs ln

:

8

bsv0 s S 2

The solution of (8) gives the effective value of the HS diameter s.

2.4 Shear viscosity

If liquid metals are approximated by HS liquids then the shear viscosity may be written

as [14, 21]

h0 hh hs hk ;

where the first term on the right is the contribution of the hard part of the potential,

1

hh hh hh ;

1

hh

2

hh

10

kTy

8y

1 gy Dy ;

2gy

5

11

96y2 gy kT

;

5p

W

12

with

Dy W

and

W

1

5zs

8nMgy

2

6

41

3

4W

7

5

5zs

4W

nMgy

4pkT 1=2 6y 2=3

:

M

pn

13

14

4pMn2

hs

30zs

@v

4 @v

gr dr ;

@r2 r @r

15

where

z2s

4pMn

2

@ v 2 @v

gr dr :

r

@r2

r @r

2

1=3

r>6y=pn

16

991

8ygy

5kT 1

5

:

hk

5zs

8gy W

4nMgy

17

h Cs y h0 ;

18

where Cs y is the scaling correction term which takes into account the effects of multiple scattering.

The model pseudopotential used in this work has three parameters; Rc , a and Z. These

are chosen in the following way. Values of Rc are generally determined by fitting to the

physical properties of the system of interest, for example, bulk modulus [22], electrical

restivity [23] or structural data [22]. Since we are interested in investigating not only

structural properties but also transport properties, values of Rc are taken from [23] that

involves both structure and transport. Regarding the choice of Z, we follow the concept

that the effect of hybridization between s and d electrons can be approximately accounted for by changing the relative occupancy of the s and d bands [24]. Here by

integrating the partial s-density of states resulting from the self-consistent band structure calculations [25] it is found that a value of Z 1:3 is the most reasonable value for

the elemental systems; this is also supported by the self-consistent calculations by Moriarty [26]. The value is also in conformity with the effective charge transfer noted in

the augmented-spherical-waves (ASW) calculations [27]. Here it is worth noting that

during the progress of our calculations we have observed that for Z 1:3 the VMHNC

theory which employs the full potential (i.e. both repulsive and attractive parts) gives

the best fits to the experimental Sq. Here we may also mention that, in principle,

there is no restriction as such to use different but suitable values of Z for different

systems [7] provided self-consistent calculations of charge transfer support these values.

Finally, the values of the softness parameter a are determined by following the proceTa b l e 1

Input temperature T, ionic number density n, core radius Rc, softness parameter a, and

effective HS diameter s

system

T (K)

n

A3

Rc (a.u.)

a (a.u.)

s

A

Zn

Cd

Hg

In

Tl

Sn

Pb

Sb

Bi

723

623

523

433

588

523

613

933

573

0:0637

0:0428

0:0386

0:0369

0:0332

0:0353

0:0310

0:0320

0:0289

1:27

1:23

0:92

1:32

1:13

1:30

1:47

1:06

1:49

0:285

0:253

0:170

0:278

0:218

0:273

0:307

0:193

0:317

2:46

2:70

2:59

2:78

2:82

2:75

2:98

2:86

2:92

992

F. Zahid et al.

Fig. 1. Effective pair potentials for a) liquid Zn, Tl, Sn, Pb, and Sb; b) liquid Cd, Hg, In and Bi

dure of Bhuiyan et al. [7]. The values of the parameters are listed in Table 1. Resulting

effective pair potentials are illustrated in Fig. 1. From the figure it appears that the

depth of the potential well is the minimum for Zn and the maximum for Sb; depths for

all the rests lie in between these two limits. On the other hand the distance of the

position of the first minimum is found to be the smallest for Zn and the largest for Pb.

Fig. 2. Sq for a) liquid Pb, In, Zn, Cd and Hg; b) liquid Tl, Bi, Sb and Sn. Solid lines denote the

VMHNC results, dotted lines the LWCA, and discrete circles and triangles the experimental data

993

Liquid structures for Zn, Cd, Hg, In, Tl, Sn, Pb, Sb and Bi near their melting temperatures are calculated by using the VMHNC as well as LWCA theories of liquids.

Values of the input temperatures and densities are taken from experiments [13].

We have used the Gillan's algorithm [28] for numerical solution of the Ornstein-Zernike equation and the closure relation (6). In all cases we have found that a 1024

points grid with step size Dr 0:06

A is sufficient for the present calculations. Results

of the VMHNC calculations for Sq are presented in Fig. 2. From the figure we notice

that the average profiles of the structure factors for liquid Pb, In, Zn, Cd, Bi are reasonably good and for the rest are fair when compared with the corresponding experimental values [13]. But the values of the principal peak are somewhat smaller than

experimental data for all systems except for Hg, Bi and Sb. For the latter systems the

peak values are of equal height. It is also noticed that the positions of the first peak are

slightly shifted toward large q relative to the experimental data for Hg, Sb and Sn.

Except these discrepancies at the level of the principal peak, overall results in terms of

position and height of the peaks, and phase of oscillations are in good agreement. The

small humps that appear in the high angle side of the main peak of Bi and Sn are not

reproduced by the present theoretical calculations. We believe, the fine details of these

deviations may be interpreted in terms of a combined approach considering (i) the

many-body effects, (ii) the packing consideration of the constituent atoms and (iii) the

ion-core polarizibility inherent to all non-simple metals. In addition, the obvious limitations of the potentials used in the VMHNC might also be partly responsible for the

observed discrepancies. It is believed that particularly the position and height of the

principal peak lie at the heart of a delicate balance between the repulsive and attractive

parts of the interionic interactions. Here, it may be relevant to note that the accuracy of

the VMHNC calculations for liquid simple and transition metals is found to be comparable to that of the computer simulations [29 to 31].

The values of the effective HS diameters, s, calculated by using the LWCA theory

are presented in Table 1. It is seen that the value of s is the largest for Pb and the

smallest for Zn. This is consistent with the relative distance of positions of the principal

minima of their potential profiles which have been described above. The LWCA results

of calculations for Sq are illustrated in Fig. 2 (dotted lines). It appears that the principal peak values, in this case, are somewhat smaller than those of the VMHNC data

except for Zn. For the latter the 1st and the 2nd peak values are found to be slightly

larger. With this exception the qualitative agreement of the LWCA results with

VMHNC as well as with experimental data is reasonably good. Following this agreement we are tempted to extend our calculations for the thermodynamic as well as transport properties of the systems concerned.

The calculated values for specific heat at constant pressure, and entropies are presented in Table 2. From the table it is noticed that the calculated values for entropies

are somewhat larger than the observed data [10] for all systems except for liquid Zn,

for the latter it is found to be slightly smaller. The difference between the theory and

experiment is found to be the largest for liquid Hg and the smallest for Zn. Table 2

also shows that the theoretical values for specific heat, CP , are slightly larger than corresponding experimental data [10] for all systems except for Tl, Sb and Bi. For the

latter systems the values are slightly smaller. The discrepancy between the theory and

experiment is seen to be more visible for Zn. However, the difference between the

theoretical and experimental values lies within 1 to 14% of the experimental data. It

994

F. Zahid et al.

Ta b l e 2

Specific heat capacity CP and total entropy Stot. Both are divided by NkB, N being the

total number of atoms

system

CP

Zn

Cd

Hg

In

Tl

Sn

Pb

Sb

Bi

Stot

theory

experiment

theory

experiment

4:41

3:86

3:24

3:65

3:47

3:44

3:78

3:47

3:38

3:88

3:82

3:52

3:63

3:33

3:48

3:78

3:56

8:41

10:67

12:84

10:79

12:64

11:67

12:06

12:59

13:00

9:00

9:70

8:3

9:10

10:90

9:70

11:10

11:70

11:20

may be relevant to mention here that, since thermodynamic properties are global in

nature, these figures may lie even within the experimental errors. This suggests that the

overall qualitative agreement is reasonably good.

Now, we turn to the results of calculations for shear viscosities of the systems concerned. The theoretical values are presented in Table 3 and are compared with the

corresponding experimental data [11, 12]. It is noticed that the major contribution to

the viscosity arises, unlike noble and transition metals [32], from the soft core part of

the potential for all systems except for Zn. The hard core part contribution is significant in this case but the kinetic energy contribution is negligibly small. This nature of

Ta b l e 3

Calculated values of various contributions to shear viscosities (in cP); notations are defined in the text. The second row for each system refers to the calculations without

d-band contribution in the potentials. Experimental data are from Ref. [11], bracketed

values from [12]

1

system

hh

hh

hs

hk

h0

h theo:

h expt:

Zn

0:0379

0:0565

0:0222

0:0196

0:0153

0:0074

0:0135

0:0150

0:0193

0:0126

0:0135

0:0156

0:0236

0:0232

0:0212

0:0091

0:0163

0:0188

1:1382

1:6850

0:7201

0:4842

0:4349

0:1306

0:4558

0:4301

0:5550

0:1988

0:3987

0:3047

0:7334

0:5778

0:5263

0:1218

0:4530

0:4474

0:6974

1:2801

1:2364

1:0333

1:5418

1:5404

1:0602

0:8541

1:2358

1:0210

1:0306

0:7716

1:1840

0:9294

0:9104

0:7999

1:0792

0:8454

0:0477

0:0575

0:0315

0:0318

0:0273

0:0226

0:0203

0:0231

0:0309

0:0327

0:0219

0:0301

0:0341

0:0365

0:0339

0:0276

0:0272

0:0314

1:9212

3:0793

2:0102

1:5690

2:0194

1:7011

1:5519

1:3223

1:8409

1:2652

1:4647

1:1221

1:9749

1:5671

1:4917

0:9585

1:5757

1:3432

3:46

5:54

2:41

1:88

2:02

1:70

1:78

1:52

2:02

1:40

1:61

1:23

2:38

1:89

1:64

1:05

1:73

1:47

3.85 (3.50)

Cd

Hg

In

Tl

Sn

Pb

Sb

Bi

2.28 (.)

2.10 (2.04)

1.89 (1.80)

2.64 (2.64)

1.85 (1.81)

2.65 (2.61)

1.22 (1.43)

1.80 (1.63)

995

our results is broadly supported by other theoretical calculations [14] for liquid simple

metals. For Zn the major contribution arises from the hard core part of the potential;

we shall discuss the possible cause of this later. Rahman and Bhuiyan [3] have calculated shear viscosities at different temperatures for Cd, In and Pb. They have used the

Fermi sphere model potentials and the Gibbs-Bogoliubov variational scheme, and have

found the values to be 2.8, 2.0 and 2.4 (cP) for Cd, In and Pb, respectively, at temperatures of the present work. In [33] the values of viscosity are found to be 2.1 for Pb.

Since the theory of viscosity employs the full potential for its evaluation, and the

potential involves both sp- and d-band effects, it is interesting to examine how results

of viscosity are affected by the absence of d bands. To this end, we have performed

calculations without d-band contributions in the potentials, i.e., with the empty core

potential alone. These results are also presented in Table 3. From the table it is noticed

that results calculated with d band predict experimental data much better than those

calculated without d band, for all systems, and the difference between the two sets of

values is significantly large.

Various theoretical values for h are reported by different authors [12 to 14]. As far as

overall agreement with experimental data is concerned, results of the present calculations are found to be the best for the concerned systems. The values of the scaling

correction term, Cs y, used in the above calculations are taken from [33].

In this paper we have reported on the temperature dependence of the shear viscosity.

To do this accurately, within the present formalism, we indeed need temperature dependent potentials. In our case, potentials do not depend explicitely on temperature. But to

have a feeling about the temperature dependence of pair interaction, we have examined the effects of the temperature dependence of density on potentials. In this case we

have observed that, above the melting point (but not very far away from it), the change

in density with increase of temperarure is small. Consequently the resulting change in

potentials is not adequate for LWCA theory to produce distinctly different HS diameters at different temperatures. Protopapas et al. (PAP) [34] in their original work on

transport properties of liquid metals proposed an empirical formula to evaluate temperature dependence where the packing fraction at melting has been assumed to be

0.472 for all systems investigated. Itami

and Sugimura (IS) [16] proposed another formula for temperature dependent hard sphere diameter (HSD). They

also choose a convenient value of HSD

at melting but suggested that it should

be determined theoretically by using

the WCA type of methods. Following

Fig. 3. Hard sphere diameter, s, versus temperature curves for liquid Zn, Cd, Hg, In,

Pb, Tl, Sb, Sn and Bi obtained by using the

formula of Ref. [34]

996

F. Zahid et al.

Fig. 4. Shear viscosity as a function of temperature for liquid Zn, Cd, Hg, In, Pb, Tl, Sb,

Sn and Bi

the packing fraction near melting temperature by using the LWCA theory and

then follow the procedure of [34]. It is

worth noting that both IS and PAP formulas show similar temperature dependent curves for HSD but these differ

slightly in magnitude [32]. The temperature dependence of HSD is illustrated in

Fig. 3. It is seen that s versus T curves

exihibit, roughly speaking, a similar rate

of change. But a close look allows one to divide these into three classes. The first class,

for example Hg, has a rapid rate of decrement of HSD with increase of temperature.

For the second class, for example, for Cd, Sb and Zn, the rate of change of decrement

is very slow. For the third class (i.e. for the rest) the rate of change lies in between

these two limits. The resulting change in shear viscosity is illustrated in Fig. 4. Here the

trend of the rate of change is different from that of the HSD. For Zn the rate of

change of viscosity with temperature is found to be the greatest, and it is the least for

Sb; for all other systems the rate of change lies in between these two extreme values.

From the potential profile it is seen that the depth of the potential is the largest for Sb

and the smallest for Zn. The same trend between the rate of change of viscosity and

the depth of potentials also holds for others (for example, for Cd, Tl, Bi and Hg). So,

qualitatively, it appears that liquid simple metals having deeper potential wells show a

slow rate of change of viscosity with temperature and vice versa. Atoms in a liquid

metal with a deeper potential well should have, in principle, a higher correlation which

can be one of the possible causes responsible for the slow rate, and vice versa. But the

complete understanding of this trend from the microscopic point of view needs further

work along this line.

4. Conclusions

Static structure factors for less simple liquid metals are calculated by using the Bretonnet and Silbert (BS) model in conjuction with the VMHNC as well as LWCA theory of

liquids. The overall agreement with experimental data is found to be reasonably good.

But, as far as static structure is concerned, potentials for liquid Bi, Sn, Sb and Hg need

improvements. At this stage it is not clear whether any improved form of parameterization would lead to improvement in the static structure results.

Thermodynamic properties, namely the specific heat and entropy, and one transport

property, the shear viscosity, are also investigated by using the same potentials. Reasonably good agreement with experiment has been found. For liquid Zn we have found

exceptional results for both thermodynamic and transport properties. When we look at

997

the potential profiles (see Fig. 1) it is seen that for Zn the potential well is very shallow.

It is also seen that the value of the position r of the first minimum is the smallest, and

oscillations are almost out of phase relative to the potentials of the rest. Therefore, we

assume that the cause of discrepancy for Zn is due to the unusual features of its potential. Now the question arises why the results of Sq for Zn are in good agreement.

This may be understood in the following way. It is well known that the static structure

of liquid metals is mostly determined by the repulsive part of the potential. The effects

of the attractive part and the part of the Friedel oscillations on Sq are not significant.

The results of our calculations show that the soft part contribution of the potential to

the viscosity predominates. This result, thus, emphasizes that the attractive part of the

potential plays an important role in describing, unlike static structure, the transport

properties.

Calculations of viscosity, in the present work, have employed the full potentials that

involve both sp- and d-band contributions (see Section 2.4). The results for viscosity,

calculated within the framework of our parameterization, are found to be much better

in agreement when d-band contribution is included than those obtained without d

bands. This result, we believe, clearly demonstrates the effects of the d band on the

viscosity of the less simple liquid metals. However, our results for shear viscosities

(near melting temperatures) may be considered as the best, in term of agreement with

experiment, among all values so far reported in the literature.

The temperature dependence of viscosity shows a qualitative trend that liquid metals

with deep potential well have slow rate of change of viscosity with temperature and

vice versa.

Transport properties are very sensitive to profile of the potential. Therefore, the quality of our results suggests that the BS model potentials have right features to represent

the real metallic systems, and can be used as a starting point for realistic calculations.

Moreover, the quality of our results for the shear viscosity, and the amount of differences between the results with and without d-band contributions also suggest that, to

describe physical properties of the liquid less simple metals quantitatively, one must

include d-band effects properly in the interionic interactions.

Acknowledgement One of us (G.M.B.) is thankful to Alexander von Humboldt foundation for financial support and hospitality in Germany where the last part of the work

has been completed.

References

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14001 (1995).

[2] Y. Ari, Y. Shirakawa, S. Tamaki, M. Saito, and Y. Waseda, Phys. Chem. Liq. 35, 253 (1998).

[3] S.M.M. Rahman and L.B. Bhuiyan, Phys. Rev. B 33, 7243 (1986).

[4] J. L. Bretonnet and M. Silbert, Phys. Chem. Liq. 24, 169 (1992).

[5] V. Heine and I. Abarenkov, Phil. Mag. 9, 451 (1964).

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