C. TEODOSIU et al.

: Elastic Field of a Straight Dislocation

phys. stat. sol. (a) 27, 191 (1976) Subject classification: 10 Centre of the Mechanics of Solids, Bucharest

191

!Fhe Influence of the Core Conditions on the Linear Anisotropic Elastic Field of a Straight Dislocation
BY

C. TEODOSIU, V. NICOLAE, and H. PAVEN

The linear elastic field of a straight dislocation lying in an infinite anisotropic medium is calculated taking the boundary conditions on the dislocation core into account. Both the traction and displacement boundary-value problems are solved by using complex-variable techniques. The results can be used to improve the study of the dislocation core by semidiscrete methods.

Es wird das lineare elastische Feld einer geradlinigen Versetzung, die in einem unendlichen anisotropen Medium liegt, unter Berucksichtigung der Randbedingungen auf dem Versetzungskern berechnet. Beide Grundrandwertprobleme (vorgeschriebene Oberfliichenkrafte oder Verschiebungen) werden mit Hilfe komplexer Potentiale gelost. Die Resultate konnen bei der Untersuchung des Versetzungskernes mit Hilfe halb-diskreter Methoden benutzt werden.

1. Introduction
When applying semi-discrete methods t o study the dislocation core, a portion of the crystal close t o the dislocation line (region I) is treated as a discrete lattice, while the remainder of the crystal (region 11) is considered as an elastic continuum (Fig. 1). . I n early work on this subject, the boundary Z0 between the two regions was considered as rigid, its atoms being fixed in their positions given by the main elastic singularity (i.e., the linear elastic solution obtained by neglecting the core boundary conditions). The main inconvenience of such calculations is that the elastic solution cannot be improved, and this leads to the occurrence of discontinuities across C, and to an inaccurate evaluation of some typical nonlinear effects. Moreover, calculations with a n increasing number of atoms in region I (see, e.g., [l]) show a rather slow convergence even for the positions of the atoms in the very centre of the dislocation core, which should be less sensitive to boundary conditions imposed on C,. That is why, several methods have been recently elaborated [2 to 61, which allow the boundary C,, to be flexible, i.e., to relax together with the atoms in region I. Such methods generally require the knowledge of the analytical form of the elastic solution with arbitrarily prescribed boundary conditions on 2,. I n a previous work [2], this problem has been solved for an edge dislocation lying along a two-fold axis of material symmetry with arbitrarily prescribed tractions on Z , . I n this paper, we attempt to generalize previous results in several respects. First, no restrictions are imposed neither on the anisotropy of the material, nor on the dislocation character. Next, the solution is found when either tractions or displacements are prescribed on C . , . Finally, the analytical form of the solution is better adapted to computer calculations, by introducing

192

C. TEODOSIV, V. NICOLAE, and H. PAVEN Fig. 1

a single discontinuity surface for the logarithmic terms and for the displace-

ment components. The main coefficients occuring in the elastic solution have been computed for some 60 crystals belonging to cubic and hexagonal systems, and for all possible orientations of straight dislocations in these crystals, by using the most recently measured values of the adiabatic elastic constants a t room temperature. For illustration we give in the Appendix the numerical results obtained for Cu, a-Fe, NaCl, and Zn.)

2. Formulation of the Boundary-Value Problem

Consider a straight dislocation line lying in a n infinite anisotropic elastic medium, and take the positive direction of the dislocation line as 2,-axis of a rectangular Cartesian system of co-ordinates. We apply the linear theory of elasticity outside a circular cylindrical surface of radius ro and axis x8) say Xo. Let us denote by rothe intersection line of Zo with the xlx2-plane, and by A the region outside rowithin this plane (Fig. 2). The elastic medium around the dislocation line is subjected to a state of generalized plane strain in the sense of Lekhnitsky, i.e,) the elastic displacement vector is independent of x,:
Uk

= U k ( Z 1 , x2) ;

= 1, 2, 3 .

(2.1)

As first shown by Lekhnitsky [7, 81, any solution of the field equations corresponding to a generalized plane strain with displacement components of class C2 can be written in the form 2, :
ul = 2 Re

Z Alafa(za) - 4 x 2
a=l

+4,

1) These coefficients present also an indepencjent interest, for they completely characterize the main singularity of the elastic solution. Numerical values are also available for Ag, Al, Au, Ni, Pb, Th, Cr, K, Li, Mo, Na, Nb, Ta, V, W, CuZn, AgBr, AgCI, all alkali halides, CaO, MgO, SrO, C, Si, Ge, Be, Cd, Co, Er, Mg, TI, Y, Zr, Ag,AI, BeO, CdS, CdSe, and u-ZnS. a) For a detailed discussion of the completeness of this representation and of its connexion with previous work on dislocation theory Bee Teodosiu and Nicolae [9]. We assume in the following that the complex numbersp,, p,, andp3 are distinct.

Core Conditions and Linear Anisotropic Elastic Field of a Straight Dislocation Fig. 2

193

a=l

a=l

where Tk, are the stress components, uy, u:, ui,and 0: are arbitrary real constants, and / & . ) denotes for eachor = 1, 2, 3 an analytic function of the complex variables) za = 5 1 pax2 Im P a 0 (2.4) The quantities Aka, Lka, and pa depend only on the elastic constants and on the orientation of the axes xk:x.The way of calculating them, as well as their numerical values for a few materials are indicated in the Appendix. In the case of a single dislocation, the displacement vector can be consider either as a single-valued fnnction with a prescribed jump on an arbitrary cut ? , with infinity, or as a continuous but multiple-valued function connecting I in A with a prescribed period around the dislocation line. In both cases we can write4) [uklro= - b k (2.5) where bk is the true Burgers vector and the square brackets denote the change of the quantity inside in a single clockwise circuit around Fo when looking down along the x8-axis. Hovever, when t h e first approach is being used, the starting and the final points of the circuit should lie on the cut. We shall consider two types of boundary-value problems. In the first case, we assume that the tractions acting on rofrom the dislocation core are prescribed and that they can be approximated by some smooth functions, say tk(8), where 0 E (-n,n] is the polar angle in the xlx2-plane measured clockwise when looking down along the x3-axis. The stress tensor has then to satisfy the boundary condition

> -

Tki% Tkzn2 = t k ( 0 ) 0 1 1 ro; k = 1, 2, 3 , (2.6) where nk is the unit vector of the outer normal to, ' I (with respect to A). The generalized plane strain obviously requires that

t3(e) = o

(2.7)

8 ) Throughout this paper small Latin and Greek indices range over the values 1,2,3. The summation convention over a twice repeated Latin index will be used whereas summation over Greek indices will be always indicated explicitly. 4, In (2.5) the SF/RH sign convention for the true Burgers vector is being used.

13 physica (a) 27/1

194

C. TEODOSIU, V. NICOLAE, and H. PAVEN

Moreover, since the atomic region inside I ? , is in equilibrium and is free of body forces, the resultant force of the tractions acting on romust vanish, i.e.,

Pk = To

I t k ( 8 ) d8 = 0 ;

k = 1, 2 .

--n

(2.8)

We also require on physical grounds that the stress and the elastic rotations vanish at infinity, or, equivalently, t h a t lim Uk,,,, = 0 ;

k, m

= 1, 2, 3 ,

where r = (2: From a theorem of BBzier [lo], it follows that the boundary conditions (2.6) and (2.9), and the jump condition (2.6), uniquely determine the elastic solution up to a rigid translation.6) Let us transform now the boundary conditions by using the complex representation of the solution given at the beginning of this section. From Fig. 2 i t is apparent that on To

r+w

(2.9)

x1 = r, cos 8 ,

x, = ro sin 8 ,

z, = r,(cos 8

+ pa sin 8 ) ,

(2.10) (2.11)

1 dx, n, = - cos 8 = - - _ rode ' On the other hand, by (2.4),

n2 = - s i n 8 = 1-d q r, d8

and hence,'from (2.3), (2.10)3,and (2.11), we deduce that

Consequently, the boundary conditions (2.6) become

Considering also (2.2),we see that conditions (2.9) can be fulfilled by requiring t h a t coi = 0 and a = 1, 2, 3 . (2.13) lim If&,)l =0 ;
r+co

Moreover, (2.2) assume now the simplified form

u k = 2 Re

a=l

2 Aknfa(Za) + Up

k = 1, 2, 3 .

(2.14)

Denote by A, the regions corresponding t o A in the 2,-planes, a = 1, 2, 3, by the transformation (2.4). The traction boundary-valueproblem can now be formulated in the following form: Find the functions fi(z2), f3(z3) that are analytic in Al, A2, and A3, and continuous in &, A2, and A3, respectively, a n d that satisfy the boundary conditions (2.12), (2.13), and the multivaluedness condition (2.5).
6, In fact, the theorem of BBzier concerns the case when bk = 0 in (2.6), but its extension to the case bk zi= 0 under the regularity conditions adopted for the solution is straightforward.

Core Conditions and Linear Anisotropic Elastic Field of a Straight Didocation 195

Alternatively, if the displacements, rather than the tractions, are prescribed on roand if they can be approximated by some smooth functions, say uz;*(O), the boundary conditions (2.6) have to be replaced by ut = on ; k = 1,2,3. (2.15)

&e)

r,

Accordingly, the displacement boundary-value problem can be formulated as follows: Find the functions fi(zl), f2(z2), f,(z,) that are analytic in Al, A2,and A3, and continuous in A,, A2,and A,, respectively, and that satisfy the boundary conditions (2.8), (2.13), (2.15), and the multivaluedness condition (2.5).

3. The Solution 01 the Traction Boundary-Value Problem The main difficulty raised by the solving of the boundary-value problems formulated at the end of the preceding section is that the images of roin the 2,-planes are no more circles. To avoid this complication, we introduce after Lekhnitsky [8] the new complex variables 5,, a = 1, 2, 3, defined by

The reciprocal transformation reads

where the determination with positive real part of the square root in the righthand side, should be chosen. For eachcx = 1, 2, 3, (3.1) and (3.2) represent a oneto-one correspondence between the points on or outside the circle roand their images in the 5,-planes. A direct calculation shows that and

15,1
5,

-+

co as r

, m,
0 E (-x, n] .

(3.3) (3.4)

= ro eia if and only if z = ro eia, with

By virtue of (3.3), (3.4), the traction boundary-value problem becomes now: Find the functions q,(~,),o~ = 1, 2, 3, which are analytic in the regions lcol r, and continuous in l [,l 2 r,, a = 1, 2, 3, respectively, and which satisfy the boundary conditions

>

- Re
To

2 Lku a=l

qu(ro eia) = t,(O) ;

k = 1, 2, 3 ,
a = 1,2,3,
(3.7)

ICUl+W

lim

Iqi(5,)l

=0 ;

as well as the niultivaluedness condition (2.6). Indeed, (3.7) follows from (3.3) and (2.13), by taking into account that

I S '

196

C. TEODOSIW, V. NICOLAE, and H. PAVEN

and hence lqi(Ca)l+ 0 as r + 00 and If&a)l -+ 0. For further use, we also note that, by (3.2), the last relation cao be rewritten as

where has to be considered as a function of z , on the right-hand side. Since pL(5,) has to be analytic for lCal r,, it can be developed in a Laurent series in this region. Moreover, in view of (3.7),this series may contain only negative powers of [ ,. Hence

<,

>

p:(Ca) = 7 Z barnti" ; 2nCa m = 2

Pa

03

a = 1, 2, 3

>

(3.9)

where Da,and barn are arbitrary complex constants. Integrating term by term this series and neglecting additive constants, which can be included in ui, we obtain

where
aam

= -ha,

m+l

or=1,2,3,

m = l , 2 ,....

It oan be shown that by cutting the qx,-plane along the ray x2 = 0, x, 5 -r, both logarithmic terms in (3.10) become single-valued fdctions and the expression inside the outer brackets assumes the value i f 3 on Po. In particular, one obtains

It is worth noting that the choice of another primitive of C i 1 , such as In (ca/r0), instead of the expression in the outer brackets in (3.10), would have required the introduction of several cuts in the x,x2-planes, as well as of various additive constants in (3.10), in order to assure the continuity of ut(xl,x 2 ) across these cuts.6) , Consider now the boundary conditions (3.6) and assume that the functions tt(f3), k = 1, 2, defined in the interval (-n,n] and periodically continued on the whole real axis, can be developed in Fourier series. Then, considering also (2.8), we can write
cm

t,(O) = 2 Re
m=l

fkm

eime;

k = 1, 2 ,

(3.12)

where
fkm

=-

2n

's^
--n

t t ( O ) eime df3 ;

k, m = 1, 2,

... .

') See, e.g.', Granzer [ I l l , where such a procedure has been used in a similar case.

Core Conditions and Linear Anisotropic Elastic Field of a Straight Dislocation 197

Substituting (3.11) and (3.12) into (3.6), we obtain

where we put for conciseness fsm = 0 for any m = 1, 2, Equating now coefficients of like powers of eie yields 2 Re
aom a=l

... .

(3.13) (3.14)

z &,D,
i

=0 ;

k=l,2,3,
;

-Lailfkmrr+l m

k = 1, 2, 3 ,

m = 1, 2,

... ,

(3.15)

where IILaillI denotes the reciprocal matrix of II LA.,^ I.') Finally, consider the multivaluedness condition (2.5). As already mentioned in Section 2, it can be replaced by a discontinuity condition requiring that the jump of the displacement vector across any cut connecting rowith infinity be equal to the Burgers vector. In our case, the simplest way of choosing this cut is to make it coincide with the cut along the ray x2 = 0, xl 5 - ro used above to make single-valued the logarithmic terms. Consequently, we require that (see Fig. 2) (3.16) u k ( Z 1 ,) ' 0 - u k ( z l , O-) = - b k 9 and that U k be everywhere of class C2 in the cutted region for r r,,. According to (3.11), the jump of v,,(C,) across the cut equals D,.Consequently, substituting (3.10) into (2.14) and the result obtained into (3.16) gives

>

2 Re

z &,D,

-bk

=1,2,3.

(3.17)

X=l

As shown by Stroh [13], the complex constants D, can be determined by solving the system of six real algebraic equations (3.14), (3.17), with the aid of the orthogonality relations A k a L k p -k A k P L k a = 0 for any, a,B = 1, 2, 3 , U = + B, for any &,B = 1, 2, 3 . Aka& f A-kpLk, = 0 Indeed, by multiplying (3.14) by = 1, 2, 3, it results thats)
Akb,

(3.17) by

Lkp,

and summing up for k = (3.18)

D o

- Lkabk

- 2A,L,

'

a = 1,2,3.

Substituting now (3.15) into (3.10), we deduce the expression of the complex potentials t p , ( ( , ) , o ( = 1, 2, 3:

(3.19)
') As shown by Stroh [12], if the roots pa,p,, and p s are distinct, the matrices llLkall and

IlAkll are never singular.

8)

We recall that summation is to be performed only over repeated Latin indices.

198

C. TEODOSIU, V. NICOLAE, and H. PAVEN

1 llLslll =z.

&A3

A2&3 $h-11&3 b 2

-P2 -12Pl

A33(2)3

- 2%)
9

--113

133(2)1-1)3) P2

(3.20)

1 1 -1 2

- P1

and two similar expressions for ~ ~ (and 5 ~ ~) ~(5~). Substituting (3.19) into (2.14) dwectly yields the displacement field. The constants ut can be determined by prescribing the displacement vector of an arbitrary material point of the medium. The stress components are given by (2.3), where the functions f:(za) are explicitly determined by (3.19) and (3.8):

The solution of the traction boundary-value problem obtained in this section generalizes the one given by Teodosiu and Nicolae [3] for an edge dislocation lying along a two-fold axis of material symmetry.
4. The Solution of the Displacement Boundary-Value Problem

As already noted at the end of Section 2, the formulation of the displacement boundary-value problem is identical with that of the traction boundary-value problem, except that condition (2.6) should be replaced by (2.8) and (2.15). Moreover, condition (2.8) has been already taken into account in the traction boundary-value problem by the form (3.12) adopted for tk(0),and this led to (3.14). Consequently,y,([,) still have the form (3.10) with 0 , given by (3.18). Consider now condition (2.15). Since the atomic calculation is done also using a jump condition of the type (3.16), we obviously have
Let us Dut u ~ ( z) u~(-z= ) -be ;

k = 1, 2, 3 .

(4.1)

with Zr(n)= Gk(-n). Assuming that ut(0), as defined by (4.2) for 8 E (-n,n] and periodically continued on tlie whole real axis, can be developed in a Fourier

Core Conditions and Linear Anisotropic Elastic Field of a Straight Didoration 199

series, we obtain

where
n

2n
--n

iik(f3)e-ime de ;

k = 1, 2, 3 ,

m = 0, 1, 2,

. .. .

Introducing now (3.10) into (2.14); and the result obtained into (2.15), and taking into account (4.3), (3.11),and (3.17), it follows that
u p

+ 2 Re 2 Aka z aamrFme-ime = dH + 2 Rem 2 dkmeime; m=l =l

a=l

= 1, 2, 3 .

Next, equating equal powers of eie gives

=
To-m

k = 1, 2, 3 . k = 1, 2, 3 , m = 1, 2, ...,
we obtain (cf. footnote'))
VL=

(4.4) (4.5)

2 a=l

= dkm ;

and, by solving (4.5) with respect to a,,,

aam = r,"A,k'&,,, ;

= 1, 2, 3,

1, 2,

... .

(4.6)

Finally, substituting (4.6) into (3.10), we deduce the expressions of the complex potentials vu(cu), a = 1, 2, 3:

where D, are given by (3.18). The displacement and stress components are now explicitly given by (2.14) and (2.3),by using (4.4) and (3.8).

6. Conclusions

As already mentioned in the Introduction, the analytic solutions obtained in this paper can be applied to improve the study of the dislocation cqre by semi-discrete methods. A first possibility [3,4] is to make regions I and I1 to overlap each other. We can take for instance the interior of a circular cylinder of radius rl as region I and the exterior of a circular cylinder of radius r,, r, as region 11, both cylinders having the dislocation line as axis. Then, the following scheme of successive approximations can be used. The atomic calculation is performed in region I by fixing the atoms outside this region in their positions given by the main elastic singularity. Next, the elastic solution in region I1 is calculated by using

<

200

C. TEODOSIU, V. NICOLAE, and H. PAVEN

the stress vector or the elastic displacement on the surface r = r,, as given by the atomic calculation. Then, one repeats the atomic calculation for region I, by fixing the atoms outside this region in their positions given by the elastic solution obtained at the second step, and so on. Another possibility is to improve the elastic solution used for region I1 by applying the non-linear theory of elasticity [5, 61. The stress vector on ro is then taken as a Fourier series of the polar angle with initially undetermined coefficients. The non-linear elastic solution is found by an iterative procedure involving a linear elastic boundary-value problem at each step, the solution of which is given again by (2.3), (2.14), and (3.19). Then, the total energy is minimized a sa function of the adjustable parameters occurring in the boundary conditions and of the positions of the atoms pertaining to region I. Both these methods lead to a significant reduction of the number of atoms to be considered in region I for a desired level of accuracy and have also the advantage of providing improved analytic expressions of the elastic field of dislocations.

Appendix
As already mentioned in Section 2, Lekhnitsky [7,8] has given explicit expressions for the coefficients A h , &a, and p , occurring in the general solution of the field equations for any elastic anisotropy.g) For completeness, we summarize here the steps to be used in calculating these coefficients:
(i) Calculate the reduced elastic compliances S , ,

by

s ,

= SK,

- ~' d
3 a '

M 3

K , H = 1, 2 ,4 ,6,6 ,

where ,a , are the elastic compliances calculated with respect to the q-axes. (ii) Determine the polynomials
z2@)

= sb6p2

- 2s4bP

= slbp3 - ( 4 4

= 'dP4

- 2sl@$

+& + pa + + P + (2& + Ps - +
3

'b6)

(s2b

&6)

4 4
'22

'6@)

'26P

(iii) Solve the equation

I(P) = M P ) U P ) - m 4= 0 9

and label the roots with positive imaginary parts such thatlo)
22h)

*0

l2(P*)

*0

UPS)

* 0-

(iv) Calculate the quantities

(v) Form the matrix

llLkall =

-2%

-P* - P A
1 As -$ -1

-4

1-

For details see also Teodosiu and Nicolae [Q] and Teodosiu [ 1 4 ] . It can be shown [Q],that this condition c&nalways be fulfilled if p,, p,, bnd p3 &re distinct.
O)

10)

Core Conditions and Linear Anisotropic Elastic Field of a Straight Dislocation 201 (vi) Calculate the coefficients Aka by the formulas

and

As already mentioned in the Introduction, the complex numbers p,, Ak,, and L k U have been computed for 60 crystals belonging to cubic and hexagonal systems, and for all possible Orientations of straight dislocations in these crystalsll), by using the most recent values available in the literature of t h P adiabatic elastic constants measured a t room temperature.
Table 1 orientation label

II

directions of the xk-axes

51

I
I

r2

1
I

Tables 1 and 2 show the dislocations considered for various crystalline structures. The orientations of the axes zl, x2, %, chosen in each case with the r3-axis along the dislocation line, have been labeled from 1 to 6, and their directions with respect to the standard crystallographic axes are indicated in Table 1. The directions of the dislocation line, of the glide plane, and of the Burgers vector, as well as the dislocation types are shown in Table 2. To illustrate the numerical results obtained we give here only the values of the coefficients obtained for Cu, cr-Fe, NaCI, and Zn. Crystals belonging to the diamond structure do not exhibit qualitative differences as concerns the values of p,, Aka, and Lk, (cf. also Table 2). The values of the independent adiabatic elastic constants in units of 10l2 dyn/cm2, and their sources, are indicated in Table 3.
11)

For hexagonal crystals, however, only the basal glide has been considered.

202

C. TEODOSIU, V. NICOLAE, and H. PAVEN Table 2

structure

orient. label

disl. line

glide plane

Burgers vector

dislocation type screw sessile edge 60 mixed edge 30' mixed edge 35' 16' mixed edge screw edge screw

2
f.c.c.

3 2
b.c.c.

3
4

1
rock salt

2 4

35' 16' mixed

screw 60' mixed

diamond

2
5 6 [oiio] [l2lO] (0001)

hexagonal

edge 30' mixed

(1/3) [1210]

screw

cu
a-Fe NaCl

Zn

1.661 2.301 0.4936 1.6368

1.199 1.346 0.1288 0.364

0.53

0.6347

0.756 1.166 0.1278 0.3879

room 300K 300'K 295'K

c151 [16] [17] [18]

Finally, we give the values obtained for the roots p, and the non-zero coefficients Aka and

Lk,. Since always

L,,

-pl,

L,,

-p,

L,,

= L,, =

-Lss

= 1,

only non-zero coefficients Lls,L,,, LslrL,, have been explicitly mentioned. The quantities p , and Lka are non-dimensional, whereas Aka are expressed in units of lo-', cmz/dyn.

Cu (f.c.c. structure)
Orientation 2: p1,z = T0.7056 0.8058 i , p s = 0.6528 i , A,, = A,, = -0.6614 - 0.8611 i, A,, = -Azz == -0.2273 - 1.1406 i, A , = 2.3929 i.

Core Conditions and Linear Anisotropic Elastic Field of a Straight Dislocation 203
= + 0.8382 i, A,, = 1.0265 + 1.3844 i, A,, = -1.3017 i, A,, = 0.0552 - 0.6557 i , - -0.2253 + 0.5818 i, A,, = 0.7085 i, A,, = 1.1312 - 1.7939 i, A , = 0.2190 + 1.9987 i, L,, = -1.1134 + 1.0197 i, L,, = -0.8523 - 0.4154 i, L31 = -0.1707, La, = 0.9481 + + 0.4621 i.
A 2 3

Orientation 3:p1 = 0.3906 i,p2,3 = *0.5845+1.4813 i, All= -0.2359, A,, = -1.6130+

a-Fe (b.c.c. structure)

= T0.6247 0.8658 i, p, = 0.6399 i, A,, = A,, = -0.4288 Orientation 2: p1,2 - 0.4912 i, A,, = -A,, = -0.1574 - 0.6781 i, A, = 1.3402 i. Orientation 3: p, = 0.4670 i , p2.3 = +0.4361 1.4099 i, A11 = -0.1590, A,, = A,, = 0.6487 0.8335 i, A,, = -0.7591 i, A,, = 0.0452 - -0.9473 + 0.3885 i, -0.3915 i, A,, = -0.1603 + 0.3736 i , A,, = 0.3765 i , A,, = 0.6510 - 0.9509 i, A33 = = 0.0952 + 1.1850 i , L13= -1.1133 + 1.0384 i , L2, = -0.8951 - 0.5127 a, L 3 1 = - -0.1759, L,, = 0.8411 0.4818 i. Orientation 4: p1,2 = T0.3839 + 0.6398 i, p, = 1.9092 i, A,, = A,, = -0.2852 - 0.3172 i, A,, = -A2, = -0.0935 - 0.6706 i, A,, = -1.6054 i, A,, = 0.4348, A,, - = = A,, = -0.2204 - 0.7287 i, A,, = 1.5824 i, L,, = 2.2972, L,, = 1.2032 i, = -L3, = = 0.4605 - 0.1393 i.

NaCl (rock-salt structure)

1: p1,2 = +0.4606 0.8876 i, p3 = i, A,, = -Au = -2.7412 2.2565 i, Orientation A,, = -Azz = 0.7401 - 3.4725 i, A , = 7.8247 i. Orientation 2:p, = 0.6279 i,pa= 1.5O20i,p3= 1.1947i, A,,= -1.6162, A,, = -6.2085, A,, = -3.8983 i, A,, = -2.4274 i, A,, = 6.5497 i. Orientation 4: p1,2 0.8130 i, p3 = 1.4023 i, A,, = Zl2 = -2.5044 - = T0.2426 - 1.2567 i, A,, = -A2, = -0.4140 - 3.7922 i, A,, = 8.7490 i, A,, = -4.3871, A,, = = 1.1424 + 2.7747 i, A, = 6.2046 i, L,, = -2.2078, LZ3 = -1.5744 i, L3, = = -L3, = -0.4472 0.1841 i.

Z n (Hexagonal structure)
=

1.0747 i, p, = 1.2809 i, A,, Orientations 5 and 6: p1,2 = k0.6714 -1.2890 + 1.2085 i, A,, = -A,, = 0.4334 - 2.1967 i, A, = 2.0127 i.
,

-& =

References
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