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**Direct solution of the diffraction pattern of a crystal with planar faulting
**

E. Estevez-Rams*

Institute for Materials and Reagents, University of Havana (IMRE), San Lazaro y L., CP 10400, C. Habana, Cuba

J. Martinez†

Physics Faculty-IMRE, University of Havana, San Lazaro y L., CP 10400, C. Habana, Cuba

A. Penton-Madrigal‡

Physics Faculty-IMRE, University of Havana, San Lazaro y L., CP 10400, C. Habana, Cuba

R. Lora-Serranoß

Departamento de Fisica, Facultad de Ciencias Naturales y Matematicas, Universidad de Oriente, Santiago de Cuba, Cuba ͑Received 20 April 2000; revised manuscript received 11 July 2000; published 11 January 2001͒ A direct formalism for the solution of the diffraction pattern from the faulted layer crystal is derived. The proposed method is not speciﬁc for any crystal structure. The solution avoids the need for speciﬁc planar faulting models and has a direct physical meaning. The correlation distribution function between lateral displaced layers can be directly obtained from the diffracted intensities. The solution was compared successfully to a Monte Carlo trial and error method for the fcc structure. The developed formalism was used to determine the layer-layer correlation distribution function of the Gd2 Co17 faulted layer structure. DOI: 10.1103/PhysRevB.63.054109 PACS number͑s͒: 61.72.Nn, 61.72.Dd, 61.43.Ϫj

I. INTRODUCTION

It has long been known that the occurrence of planar faulting in layer crystals could have drastic effects on the materials properties and behavior. Stacking faults are usually presented by considering disorder in the stacking sequence along the ͓111͔ direction in face-centered-cubic ͑fcc͒ crystals or along the ͓001͔ stacking sequence in hexagonal compact ͑hcp͒ crystals. Yet stacking faults are found in a variety of materials used in a wide range of applications. Studies of stacking fault defects comes from early works of Landau1 and Lifschitz.2 Hendricks and Teller3 discussed planar faulting in fcc and hcp crystals using correlation probability matrices. Wilson4 and Warren5 used a different approach based on a difference equation, which became the method usually described in x-ray textbooks.6,7 Jagodinski8 further extended the difference equation method. Recently Velterop et al.9 lifted some of the simplifying assumptions of the Warren formalism to extend its use to nonuniform fault probabilities and textured samples. Most procedures for the analysis of planar faulted layer crystals have relied on particular models for the occurring faults in particular crystal systems ͑see for example Refs. 5,8, and 9͒. The most common model, used in fcc and hcp structures, is to assume the occurrence of simple planar faulting of two types, stacking faults and twinning, also known as deformation and growth faulting. Both type of planar faulting are described by their probability of occurrence ␣ and  . The models also assume that individual planar fault occurs as independent events. Deformation faults involve a ’’jump’’ in the otherwise perfect stacking sequence. The fault results in apparently missing layers in the sequence. A twin fault, on the other hand, involves a change in the stacking order, which in the

0163-1829/2001/63͑5͒/054109͑10͒/$15.00

case of the fcc structure results in a reversion of the stacking sequence. The Warren5 theory for stacking faults and twinning, although the most common used, is hard to follow, and the relation between measurable quantities from the diffraction pattern with ␣ and  , was obtained for a particular crystal system ͑namely fcc, hcp, and bcc͒ after several simplifying assumptions. Velterop et al.9 emphasizes in three assumptions made in Warren formalism that: ͑i͒ all components have equal integrated intensities, ͑ii͒ fault densities are very small, and ͑iii͒ fault densities are equal for all crystallites. Other models rely on the Warren theory and add further modeling of the peaks for particular proﬁle ﬁtting functions.10 Berliner and co-workers, in a series of papers,11–13 introduced a Monte Carlo method for simulation of the diffraction pattern from faulted structures. The method also relies on a particular model of planar disorder, and although easily extensible to other models, it still depends on the ingenuity of the researcher to propose an adequate model for the faulting. The formalism uses a trial and error procedure without clear matching criteria. In this paper we present a direct solution for the layerlayer correlation probability distribution function from a powder diffraction pattern of a faulted crystal. The proposed formalism avoids the need for trial and error procedures and does not need to assume a particular model for the planar faulting. The paper is organized as follows. In Sec. II we develop the proposed formalism. The solution obtained will be compared to the Monte Carlo method proposed by Berliner et al.11–13 for a fcc structure in Sec. III, and in Sec. IV the meaning and use of the obtained layer-layer correlation probability distribution will be discussed. Finally in Sec. V the same formalism will be used to determine the layer-layer correlation function for the Gd2 Co17 layer structure.

©2001 The American Physical Society

63 054109-1

A three dimensional layer crystal of size N 1 ϫ N 2 ϫ N 3 can be represented by the sum of two vectors. FIG. ␦ represent the Dirac delta and ( r) the density of scatterers. n the number of layers forming a unit cell. v ) node in the w layer. b. ͑2͒ and call ⌬ ϭ w Ϫ w Ј . Schematic representation of a layer crystal. ͑3͒ ͮ A layer crystal is built by the assembly of identical layers perfectly periodic in two dimensions. as Rw does not necessarily represent a lattice vector. b) deﬁnes a unit cell within the layer lattice with ( r) density of scatterers. 2 I c ͑ r* ͒ ϭ F m ͑ r* ͒ PHYSICAL REVIEW B 63 054109 ͩ sin͑ N 1 h ͒ sin͑ h ͒ ͪͩ sin͑ N 2 k ͒ sin͑ k ͒ ͪ ͑2͒ N3Ϫ1 N3Ϫ1 ϫ wϭ0 wЈϭ0 ͚ ͚ exp͓ 2 i r*• ͑ RwϪ RwЈ ͔͒ .7 If F m ( r* ) is the Fourier transform of the scatterers density m ( r) ͑the so called structure factor͒. To the perfectly periodic layer a two dimensional lattice can be associated with lattice vector ruv ϭ u aϩ v b where u . r*ϭ h a*ϩ k b*ϩ l c* being a reciprocal space vector with reciprocal base vectors ( a*. pointing to the ( u . A object space vector r. In general Eq. c). and taking c as the lattice vector along the stacking direction. The ﬁrst term between parentheses describes the two dimensional lattice associated with the layers. the interference function will be given for N 1 . b*. n with s and w being integers.E. rab being parallel to the crystal layers. DIFFRACTION IN A LAYERED CRYSTAL A. We will therefore. ESTEVEZ-RAMS et al. A bidimensional periodic lattice can be associated with the layers. in what follows and for the remainder of the paper. the amplitude of a diffracted wave. Let L( r) represent the layer crystal. the intensity diffracted at r*ϭ h o a* ϩ k o b*ϩ l c*. Interference effects can be described by the interference function7 F͑ r*͒ ϭ I c ͑ r*͒ 2 NF m ͑ r* ͒ . will be proportional to Q( r*) in the neighborhood of a integer l 0 value. only consider this term. ͑1͒ does not describe a three dimensional lattice. 1͒. B. ͑3͒ is the contribution of the layer arrangement to the interference function. where h o . is an integer multiple of a minimal displacement vector rw⌬ ϭ x aϩ y b. perpendicular to the stacking direction. has been written as the sum of two vectors rϭ rab ϩ R. v are integers and ( a. The Rw vector which goes from the origin of the object space to the origin of the w layer can be decomposed in a lateral displacement vector parallel to rw⌬ and a displacement vector along the stacking direction ͑Fig. b) deﬁne a primitive cell for the bidimentional lattice ͑Fig. II. in units of the amplitude scattered by a single scattering center. General solution for a single crystal If we rearrange terms in Eq. According to kinematical diffraction theory. c*) dual to the object space base vectors ( a. The quantity ( a. where represents the convolution operator and r. Diffraction of a layered crystal with constant lateral displacements N3Ϫ1 wϭ0 ͚ ␦ ͑ RϪ Rw͒ . the corresponding diffracted intensity for N 1 . which we will denote by Q( r*) Q͑ r*͒ ϭ 1 ϩ 2 N3 N3Ϫ2 ⌬ϭ1 ͚ N3Ϫ1Ϫ⌬ wϭ0 ͚ cos͓ 2 r*• ͑ RwϪ Rw¿⌬͔͒ . a vector Rw that goes from the origin of object space to the w layer in the crystal and the vector ruv . ͑4͒ L͑ r͒ ϭ ͑ r͒ ϫ ͩ N 1 /2 u ϭϪ ( N 1 /2) v ϭϪ ( N 2 /2) ͚ N 2 /2 ͚ ␦ ͑ rab Ϫ ruv ͒ ͪ ͑1͒ If we take F m ( r* ) to be a slowly varying function of reciprocal coordinates. k o are integers. N 2 nodes will then be Let us consider a layer crystal where the displacement. will be the Fourier transform of the density of scatterers in object space. 2͒ Rwϭ s rw⌬ ϩ wc . N 2 ӷ 1 N 1N 2 F͑ r*͒ ϭ N3 ϫ N 3ϩ 2 ͭ ͚ͩ ϱ h o ϭϪ ϱ k o ϭϪ ϱ ͚ ϱ ␦͑ hϪho͒␦͑ kϪko͒ ͪ N3Ϫ2 N3Ϫ1Ϫ⌬ ⌬ϭ1 ͚ wϭ0 ͚ cos͓ 2 r*• ͑ RwϪ Rw¿⌬͔͒ . can be written as the sum of two vectors r ϭ Rwϩ ruv . If we take M to be the number of different 054109-2 . the object space vector. then we can write The term inside the curly brackets in Eq. 1. of any layer with respect to an arbitrary one chosen as the origin.

For a given value ⌬ . of s rw⌬ . The position of each layer Rw can be described by the sum of a vector w / n c parallel to the stacking direction and an integer number of times a vector rw ⌬ parallel to the layer lattice. . the diffracted intensity does not depend on the particular stacking disorder. C. with lateral displacement. a ⌬ pair with displacement s rw⌬ . one with respect to the other. M rw ⌬ is a translation vector of the associated lattice ͑Fig. N 3 Ϫ⌬ will be the total number of ⌬ pairs for a crystal with N 3 layers height. n ͑9͒ with ( M Ϫ 1)/2 where p is an integer. Schematic representation of a layer crystal with constant lateral displacement shown perpendicular to the stacking direction.1. . . n M Ϫ1 ϫ sin͓ 2 s ͑ hx ϩ ky ͔͒ sin 2 ͑5͒ ͬ ͩ ͪͮ where N s ( ⌬ ) is the number of pairs of layers.DIRECT SOLUTION OF THE DIFFRACTION PATTERN .2. ͑5͒ in terms of P s ( ⌬ ) and taking the limit for an inﬁnite crystal along the stacking direction we arrive at the following expression for Q( r*) Q͑ r*͒ ϭ 1 ϩ 2 which describes the dependence of the diffracted intensity in the stacking order through the P s ( ⌬ ). Therefore. ͑4͒ for Q( r*) can be written as Q͑ r*͒ ϭ 1 ϩ 2 N3 N3Ϫ1 ϫ cos͓ 2 s ͑ hx ϩ ky ͔͒ cos 2 ϩ ͑ P M Ϫ s ͑ ⌬ ͒ Ϫ P s ͑ ⌬ ͒͒ ͩ ͪ ⌬l n ⌬l n M even .14 and expression Eq. If M is the number of different lateral displacement then M rw ⌬ will be a translational vector of the bidimentional lattice. 2͒ and Eq. PHYSICAL REVIEW B 63 054109 From the bidimentional periodicity of the layers. n ϫ cos 2 s ͑ hx ϩ ky ͒ ϩ 2 ͫ ͬ From the periodicity of the layer lattice. P s ( ⌬ ) ϭ N s ( ⌬ )/( N 3 Ϫ ⌬ ) will then be the probability of ﬁnding in the crystal a ⌬ pair with lateral displacement s rw⌬ . a displacement ( M Ϫ s ) rw⌬ is crystallographically equivalent to a displacement Ϫ s rw⌬ . ͑6͒ it is clear that for reﬂections r*ϭ h a* ϩ k b*ϩ l c* such that hx ϩ ky ϭ p p ϭ 0. is related to a ⌬ pair with displacement Ϫ s rw⌬ from another crystal by a rigid motion. ͑6͒ for Q( r*) reduces to Q͑ r*͒ ϭ 1 ϩ 2 ϩ ͚ ⌬ϭ1 ϱ ͭ P 0 ͑ ⌬ ͒ cos 2 ͩ ͪ ⌬l n ( M Ϫ 1)/2 sϭ1 ͚ ͑ P s ͑ ⌬ ͒ ϩ P M Ϫ s ͑ ⌬ ͒͒ cos͓ 2 s ͑ hx ϩ ky ͔͒ ϫ cos 2 ͩ ͪ ͚ ⌬ϭ1 ϱ ⌬l ϩ ͑ P M Ϫ s ͑ ⌬ ͒ Ϫ P s ͑ ⌬ ͒͒ n ϫ sin͓ 2 s ͑ hx ϩ ky ͔͒ sin 2 FIG. ͩ ͪͮ ⌬l n M odd. Writing Eq. ͑8͒ for a powder sample can be written as Q͑ r*͒ ϭ 1 ϩ 2 ͚ G ͑ ⌬ ͒ cos 2 ⌬ϭ1 ϱ ͑6͒ From Eq. ͑8b͒ ϫ cos 2 s ͑ hx ϩ ky ͒ ϩ 2 ͫ ͚ ⌬ϭ1 ͚ N s͑ ⌬ ͒ s ϭϪ ( M Ϫ 1) ⌬l . the expression Eq. . 2. If we ﬁx a coordinate system to a randomly oriented powder sample. n is the number of layers that form a unit cell of height ͉ c͉ . G ͑ ⌬ ͒ ϭ P 0͑ ⌬ ͒ ϩ 2 sϭ1 ͚ P s ͑ ⌬ ͒ cos͓ 2 s ͑ hx ϩ ky ͔͒ M odd. . The case of a powder sample ⌬ϭ1 ͚ ϱ M Ϫ1 s ϭϪ ( M Ϫ 1) ͚ P s͑ ⌬ ͒ ⌬l . . ͑10a͒ 054109-3 . ⌬ layers apart ( ⌬ pairs͒. from one crystal. the probability P s ( ⌬ ) and P M Ϫ s ( ⌬ ) in a powder sample should be the same. ͑8a͒ Q͑ r*͒ ϭ 1 ϩ 2 ϩ ͭ ͓ P 0 ͑ ⌬ ͒ ϩ P M /2͑ ⌬ ͔͒ cos 2 ͩ ͪ ⌬l n ( M /2) Ϫ 1 sϭ1 ͚ ͑ P s ͑ ⌬ ͒ ϩ P M Ϫ s ͑ ⌬ ͒͒ lateral displacement s rw⌬ possible in the crystal. ͑7͒ ͩ ͪ ⌬l .

proposed and successfully used a Monte Carlo trial and error method for the solution of layered crystal with stacking faults. ͑13͒ FIG. The number of crystal grown in each trial was 10 000. . k ) values as unknown P s that we have.9 lifted the simpliﬁcation made by Warren.6 who omitted terms with ␣ 2 and  2 . are changed until an appropriate match is found. for a fcc structure we will arrive at G ͑ ⌬ ͒ ϭ P 0 ͑ ⌬ ͒ ϩ ͑ 1 Ϫ P 0 ͑ ⌬ ͒͒ cos͓ 2/3 ͑ h Ϫ k ͔͒ . . When the density of planar faulting is low the assumption of noninteracting occurrence of faults. and gives more Berliner et al. Velterop et al. ͑11͒ will lead to a linear set of equations which can be solved for each P s . The inset plots the difference in the diffraction pattern from a 500 layer crystal and an inﬁnite crystal. The use of Eq. Taking into account the expressions for G ( ⌬ ) Eq. in their work. ESTEVEZ-RAMS et al. ͑10b͒ Equation ͑9͒ express the fact that the interference function Q( r*). such as those described by ␣ and  . in order to use the same methods to higher planar faulting density. Yet. the maximum information you can get from a powder diffraction pattern regarding the stacking order of an ensemble of crystallites. Yet. the description based on independent probabilities of simple planar faulting.12 Here the method is brieﬂy described.15 The position of the layers can be described by integer multiples of the vector 1 1 r w ⌬ϭ 3 aϪ 3 b. The size of the crystal grown in this way was above 500 layers. In a fcc structure there are three positions for the layers usually called A.1( B ). and P 2 . described by ␣ and  is kept. In a powder sample P 1 ϭ P 2 . SIMULATIONS IN A FCC CRYSTAL ϩ2 sϭ1 ͚ P s ͑ ⌬ ͒ cos͓ 2 s ͑ hx ϩ ky ͔͒ M even.E. ͑12͒ where the number of different displacement vectors can be 3 ( M ϭ 3. is a cosines series of G ( ⌬ ). P s is. PHYSICAL REVIEW B 63 054109 G ͑ ⌬ ͒ ϭ ͓ P 0 ͑ ⌬ ͒ ϩ P M /2͔ ( M /2) Ϫ 1 complete information on the underlying stacking order from which usually used parameters can be obtained. n ͑11͒ The relation between Q( r*) and G ( ⌬ ) expressed by Eq.2. ͑10͒. ␣ and  . Plot of ⑀ as a ﬁgure of merit ͑see text͒ describing the convergence of the diffraction pattern from a N 3 layers height ﬁnite crystal to the diffraction pattern of an inﬁnite crystal with increasing N 3 . If we measure Q( r*) for as many ( h . and therefore G ( ⌬ ) can be obtained from Q( r*) as a cosine transform G͑ ⌬ ͒ϭ 1 n ͵ n /2 Ϫ ( n /2) Q͑ r*͒ cos 2 ͩ ͪ ⌬l dl ⌬ ϭ 1. The occurrence of twinning is described by the probability  . . The diffraction pattern of the ensemble of particles is then simulated and compared to the experimental pattern. Eq. holds. An ensemble of crystals are computer grown using pairs of random generated numbers: one for asserting the actual occurrence of a fault and a second one for discriminating between the two types of faults. if the crystal structure has heavy planar faulting. and therefore the following relation between probabilities will hold: P 0ϭ 1 Ϫ 2 P 1 .2( C )). the occurrence of single stacking faults in the otherwise perfect sequence is governed by the probability of occurrence ␣ . P 1 . For a fcc structure. A particular model for occurrence of planar faulting is assumed for a layer crystal. ͑11͒ shows the possibility of obtaining the P s functions directly from the measured diffraction pattern. ͑11͒ avoids the need of any prior assumption of the type of staking fault occurring in the crystals. 3. 054109-4 . which is proportional to the diffracted intensity. which still limits the validity of the method to not to high density of planar faulting. ͑10͒ together with Eq. The maximum intensity value in each pattern was normalized to 1000 counts. B. where convergence of the results was found. Faulting probabilities. III. at most. the stacking fault occurring in neighboring layers should interact and a description based solely in independent ␣ and  probabilities is no longer valid. In such case we will be dealing with three probabilities P 0 . .s ϭ 0( A ). as long as the crystallites can be considered individually to behave as inﬁnite crystals. and C.

and the P 0 function obtained by the use of Eq. 4. 3 ͑14͒ ϩ ͓ 1 Ϫ P 0 ͑ ⌬ ͔͒ cos ͫ ͩ 2 ͑hϪk͒ 3 ͬͪ ͩ ͪ cos 2 ⌬l . . 3. over all values of l. while the Qϱ can be calculated using expression ͑9͒ for an inﬁnite crystal powder sample. The inset of the ﬁgure shows the difference between the diffraction pattern of the inﬁnite crystal and the 500 layer crystal. . Deformation faults were the only ones considered. this is precisely the behavior observed in Fig. As the number of layers N 3 in the ﬁnite size crystal increases. 12. The third column plots the differences between both P 0 functions. PHYSICAL REVIEW B 63 054109 FIG. 054109-5 . using the appropriate parameters for a fcc crystal structure. ͑11͒ and Eq. Comparison between the P 0 function obtained from Monte Carlo simulation. 3 Let us deﬁne as the sum. 3 ͑15͒ The diffraction pattern of the ﬁnite crystal can be calculated using which is equivalent to the expression obtained in Ref.DIRECT SOLUTION OF THE DIFFRACTION PATTERN . of the absolute value of the difference between the diffraction pattern of an inﬁnite crystal and the diffraction pattern of a ﬁnite size crystal ϭ ͚ ͉ Qϱ͑ l ͒ Ϫ QN ͑ l ͒ ͉ . and the normalizing condition for the diffraction pattern in a close packed fcc structure can be written as cos ͩ 1 2 ͑ hϪk ͒ ϭ 3 3 ͪ ͵ 3/2 Ϫ 3/2 Q͑ r*͒ cos ͩ ͪ QN 3 ͑ r*͒ ϭ 1 ϩ 2 N3 N3Ϫ1 ⌬ϭ1 ͚ ͑ N 3Ϫ ⌬ ͒ P 0͑ ⌬ ͒ 2 l dl . should tend to zero. which shows that for such sizes the powder sample effectively behaves as an ensemble of inﬁnite sized crystal. ͑13͒ ͑see details in text͒.

perfect sequence as simple visual inspection of the sequence shows. . l o ). PHYSICAL REVIEW B 63 054109 FIG. ESTEVEZ-RAMS et al. From the above analysis we believe that the inﬁnite crystal assumption is. which is the P 0 function we should expect for a ABCABCABCABC . Twin faults were the only ones considered. where p is an integer. and the P 0 function obtained by the use of Eqs. k o . not a strong one. where all three reciprocal coordinates are integers. The simulated diffraction patterns were then solved for P 0 using Eqs.6 Following expressions ͑7͒ and ͑12͒. .2 nm ͑valid for some pure metals such as fcc iron or hcp cobalt͒ an effective ‘‘inﬁnite’’ 500 layer crystal will be those with a length. ͑11͒ and ͑13͒. For a crystal with interlayer distance of around 0. and diffraction patterns were calculated from such ensembles. ͑11͒ and ͑13͒ ͑see details in text͒. Comparison between the P 0 function obtained from Monte Carlo simulation.1 m. and the 054109-6 . 5.E. the effective ‘‘inﬁnite’’ crystal will be one with length of at least 2 m. for a wide range of cases. peak broadening due to small grain size is an additional factor affecting the peak proﬁle. In the case of some rare earth-transition metal binary alloys. in a fcc structure the reﬂections affected by planar disorder along the ͓111͔ direc- tion will be those with h Ϫ k 3 p . along the stacking direction. where the interlayer distance is around 4 nm. For the perfect fcc stacking sequence we should expect ideally that the interference function Q( r*) would be a sequence of delta functions at the reciprocal lattice positions ( h o . A series of ␣ -faulted crystals were simulated using the Berliner12 method.16 If we substitute this ‘‘perfect’’ Q( r*) function in Eq. of at least 0. It should be noticed that for crystallite sizes below 100 nm.0 if ⌬ 3 p ( p Z). ͑11͒ then the P 0 function will be P 0 ( ⌬ ) ϭ 1 if ⌬ ϭ 3 p . The third column plots the differences between both P 0 functions.

As stacking disorder increases.20 In order to quantify the occurrence of planar faulting in Gd2 Co17 . but involves instead a discrete cosine transform of the same equation. one described by a rhombohedral crystal system (Th2 Zn17-type structure͒ and the other by an hexagonal crystal system (Th2 Ni17-type structure͒. Discrepancy between the simulated and calculated P 0 values increases with ⌬ . If we deﬁne ⌬ c as the minimal ⌬ value for which the P 0 function has stopped oscillating. Reﬂections with h Ϫ k 3 N showed broadening which we associate with planar faulting. P s functions carry a lot more information than other parameters.06° the ͑024͒ reﬂection showed a FWHM value of 0. In the mixed plane a pair of Co atoms lie above and below the plane. . obtained values for P 0 were compared to the ones known for the simulated crystal. The Gd2 Co17 lattice parameters were calculated 054109-7 . . The same procedure was followed but now with  -faulted crystal. R2 Co17 alloys can be found in two crystallographic modiﬁcations. which are usually referred to as the dumbbell site.14°. ͑11͒. . 5 shows the corresponding results. 9͒. . Figure 4 shows a comparison between the actual P 0 function and the calculated one for increasing values of the ␣ parameter. the P s function obtained is averaged over the hole ensemble of crystallites and therefore avoids the need for considering fault density equal for each crystallite. ͑12͒ ͑see Fig. Figure 7 shows the loss of long-range order with increasing diffraction peak width at half maximum ͑FWHM͒ for a simulated pattern of a fcc structure with deformation fault disorder. ⌬ c should decrease. e. While the ͑300͒ reﬂections have a FWHM value of 0. It has been argued that fault and polytypes in the R2 Co17 compounds should be an important factor in the magnetic behavior of the alloy. which lies at the intermediate range of the rare earth series. for the intermediate rare earth atoms heavy planar faulting has been observed. especially on the magnetic anisotropy and magnetostriction. which further afﬁrms that the broadening seems to be associated with planar faulting. This can be explained as a result of numerical precision in the calculation. while the hexagonal sequence corresponds to a ABABAB . Gd2 Co17 LAYER STRUCTURE FIG. An appropriate window around R 2 Co17 ͑R: rare earth͒ compounds have been studied intensively because of their favorable magnetic properties for permanent magnets applications ͑see. Correlation between layers can be considered to be lost when the P 0 function stops oscillating and tends to a constant value of probability ͑in the case of a fcc structure this value should be 1/3͒. PHYSICAL REVIEW B 63 054109 the nonoscillating value of P 0 can be deﬁned to ﬁne tune the long-range order distance.18 Both structures differ in being different stacking sequences of identical layers. and the rhombohedral structure was indexed from the pattern. Long-range correlation between layers. Deﬁnition of the ⌬ c parameter describing the distance above which all correlation between the displacement of ⌬ pairs is lost. which can be further used in calculation of other physical properties.19 The layer can be considered to be formed by two planes of atoms. the structure at room temperature changes from rhombohedral to hexagonal. Furthermore. The use of a discrete cosine transform imposes limiting conditions in the sampling interval of the diffraction data in order to obtain the P 0 function with enough accuracy up to a speciﬁed ⌬ value.19 As we go from the lighter rare earth to the heavier ones. which were melted several times to achieve homogeneity and further annealed at 1273 K for 2 weeks. stacking order ͑Fig. . The minimum lateral displacement vector between the layers is the same as in the fcc structure described by Eq. then we can deﬁne the maximum correlation distance between layers to be ⌬ c and therefore the long-range order to be preserved up to this distance ͑Fig. Diffraction patterns were recorded with a step size of 0. THE P s CORRELATION FUNCTION The P s functions have been usually overlooked in the treatment of planar faulting in layer crystal. The rhombohedral stacking order corresponds to a sequence ABCABCABC . 6. a review article by Strnat17 and the papers cited therein͒. .g. The P s function can also be used to obtain the different average environments of the atoms in the structure and their probability of occurrence.DIRECT SOLUTION OF THE DIFFRACTION PATTERN . The sample was obtained from 99.0066°. 8͒. A good match is found in both cases between the actual P 0 values and the calculated ones. . 6͒. such as ␣ and  . V.9 wt % purity starting material. The discrete nature of the diffraction data does not allow the direct use of Eq. Figure 10 shows the diffraction pattern around the ͑300͒ and ͑024͒ peaks. The diffraction pattern was deconvoluted for instrumental broadening using Si standard powder and converted from 2 values to l values using the lattice parameters of Gd2 Co17 . a Co9 bidimensional plane and a mixed R2 Co8 plane. Brazil. high resolution x-ray diffraction measurement were carried out at the LNLS synchrotron facility in Campinas. Fig. IV. can be quantitatively asserted from the P s function with the added beneﬁt that no planar faulting model assumption is needed. The reason for this can be found in that up to now P s has not been a function obtainable from measurable quantities from the diffraction pattern.. and therefore long-range order.

the interference function was determined and further normalized. ͑11͒ and ͑13͒. ESTEVEZ-RAMS et al. 7. The obtained P 0 correlation function is shown in Fig. The ⌬ c value was determined to be 77 layers.0009. Linear ﬁt for back- ground subtraction was used. The P 0 function was determined from Eqs. From the diffraction pattern. Loss of long-range order. No shift of the ͑024͒ peak could be determined within 054109-8 . As expected the P 0 correlation function decreases with increasing delta value.21 The interval in l values that resulted was 0. described by the P 0 ( ⌬ ) distribution function. 11.E. with increasing diffraction peak broadening for a simulated fcc crystal with deformation fault disorder. from the diffraction pattern using a least square ﬁt with an internal standard. PHYSICAL REVIEW B 63 054109 FIG.

11 can be seen as a result of the special care taken in the gathering and processing of the diffraction data. Random individual faulting does not lead to a transformation between the two ordered layer stacking sequence. FIG. P 0 correlation function of the Gd2 Co17 sample derived from the cosine transform of the diffraction pattern of Fig. VI. The solution avoids the need for speciﬁc planar faulting models. . which leads to an hexagonal and rhombohedral crystal system. random individual planar faults as those described by ␣ and  should not be the kind of faulting occurring in this alloy. and the well resolved character of the ͑024͒ reﬂection makes this treatment easier. 10. Diffraction pattern of Gd2 Co17 . in the Gd2 Co17 sample. . The form of the P 0 correlation found does not resemble neither the ␣ -faulted or the  -faulted correlation function as seen in Figs. FIG. PHYSICAL REVIEW B 63 054109 FIG. The diffraction intensity from a powder sample was found to be the trigonometric series of a linear function of the P s ( ⌬ ). which we think is an indication of complex planar faulting with the occurrence of combined stacking faults. the high resolution and high signal-noise ratio was assured with the use of the synchrotron radiation. Possible lateral positions of the mixed layers in R2 Co17 alloys. The Gd2 Co17 structure is intermediate between the rhombohedral and the hexagonal crystal structure. Usual consideration when using the Fourier transform in diffraction studies is valid for the proposed treatment. The two stacking sequences in R2 Co17 alloys. 8. 10. 11. CONCLUSION A direct formalism for the solution of the diffraction pattern from the faulted layer crystal has been derived. The quality of the obtained P 0 function as shown in Fig. 4 and 5. Fluctuation of the P 0 values are negligible until ⌬ ϭ 90 layers. the precision of the measurement. Special care has to be taken to include in the analysis of the reﬂections the long tails of the peak proﬁle. The P 0 correlation function determined shows modulation. 9. This is a case where simpler analysis based on prior assumed models like those of ␣ and  should fail.DIRECT SOLUTION OF THE DIFFRACTION PATTERN . 054109-9 . which applies equally to FIG. Noise in the signal also affects the higher harmonics in the Fourier transform. our case.

13 14 054109-10 . J.oc. R13 ͑1988͒. and A. J. Phys. J. Berliner. This more general argument for a powder sample is similar to the analysis. Soc. Acta Crystallogr. p. Wohlfarth and K. 17 K. Velterop. The solution was successfully compared to a Monte Carlo trial and error method for the fcc structure. Relation between the usual parameters. J. 6 B. H. Jagodzinski. Rev. X-Ray Diffraction ͑Freeman. Buschow ͑North-Holland. V. to the conclusion that P ABC ϭ P ACB . 3 Hendricks and E. H. Kuruzar. in Ferromagnetic Materials. 15 See any book on crystallography for example. Long-range order and correlation can be easily derived from the P s function. 98 ͑1994͒. Appl. Crystallogr. reﬂections with ( h o . Nevada. Warren.E. Gooding. The delta value beyond which correlation between layers is lost was found to be 77 layers. ESTEVEZ-RAMS et al. Kumar. E. A 180. 33. 9 L. 623 ͑1937͒. † R. A. 5 B. J.imre. 6͒. Prog.ff. 2. Phys. B. Chem. Warren. 7 A. 282 ͑1990͒. Scardi and M. E. Th. Kuruzar. Las Vegas. 1969͒. Email address: estevez@lae. L. would like to thank the Third World Academy of Science for ﬁnancial assistance within the South-South fellowship. 63. R. Crystallogr. edited by E. 298 ͑1949͒. 8 H. P s ( ⌬ ) can be calculated trough the cosine transform of the diffracted intensity function. Phys. LNLS at Campinas is gratefully acknowledged for ﬁnancial assistance and for providing an outstanding scientiﬁc environment. L. Keijser. 11 R. in a fcc structure powder sample.-R. W. Kitamura. Leoni. 20 C. MA. 296 ͑2000͒. usually found in textbooks on x-ray diffraction ͑see for example Refs. ACKNOWLEDGMENTS We wish to thank Professor R. The kind of faulting that should be expected in this structure should not be described in terms of simple random individual faulting. l o ) of mixed parity are forbidden ͑see Ref. PHYSICAL REVIEW B 63 054109 the probability of ﬁnding two layers ⌬ layers apart and laterally displaced from each other a vector s rw⌬ . Strnat. Guinier. Berliner and S. Mittemeijer. The CLAF is gratefully acknowledge for partial ﬁnancial support. J. Werner. Fajen. 33rd Annual Proceedings Electron Microscopy Society America.oc. 18 K. J. E. C. Reading. 19 C. Smith. Amsterdam.cu 1 L. P. The P s function obtained showed negligible ﬂuctuations up to ⌬ ϭ 90 layers. 2.uh. and R. 716 ͑1974͒. 12 R.cu Email address: martinez@sdi. Z.oc. Toraya and M. E. in the fcc structure. Phys. IEEE Trans. Berliner and R.oc. Lifschitz. 1963͒. 12 086 ͑1989͒. 147 ͑1959͒.uh. Crystallogr. Vol. 671 ͑1999͒. A ⌬ c value can be deﬁned above which all correlations between ⌬ pairs is lost. edited by G. 277 ͑1941͒. Ser. Delhez. Hitterman. 4. Modern Crystallography ͑Springer. 1975. Proc. 201 ͑1949͒. Crystals larger than 500 layers in height were found to behave like effective ‘‘inﬁnite’’ crystals. B 40. 23. 38. 50. J. London. Bailey.uh. 8. Wilson. 3586 ͑1986͒.cu ‡ Email: arbelio@lae. Vainshtein. Grossinger for helpful discussion and encouragement. W. Miller. J. San Francisco. Z. ␣ and  . and D. D. Sowjetunion 12. Phys. Rev. 1994͒. Appl. Phys. 4 A. 21 H.E. H. L. Appl. Acta Crystallogr. Landau. E.ff. 208 ͑1949͒. O.cu ß Email: lora@lae. 10. and ⌬ c can be found as well. G. k o .ff. X-Ray Diffraction ͑Addison-Wesley. B 34. The formalism derived here was applied to the Gd2 Co17 structure where planar faulting was expected to occur. *Corresponding author. that leads. 2 M. Reefman. 2. yet our method can derive reliable structural information from the diffraction pattern. 1988͒. 147 ͑1942͒. Appl. Teller. 16 Proper account for forbidden reﬂections must be taken into account. 579 ͑1937͒. R. 10 P. Allen and D. p. 131. Sowjetunion 12.uh. Berlin. J. Allen. 10. 32. Met. Phys. 6 and 7͒.

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