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L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

Lijun Zhanga,b, Yong Dua, Qing Chenc, Ingo Steinbachb, Baiyun Huanga

a

State Key Laboratory of Powder Metallurgy, Central South University, Hunan, China

Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universitt Bochum, Bochum, Germany

c

Thermo-Calc Software AB, Stockholm, Sweden

b

and B2 phases of the NiAl system

A phenomenological model was utilized to describe diffusivities in the c (fcc) / c (L12) and A2/B2 phases of the NiAl

system. An effective strategy, which takes the homogeneity

range and defect concentration into account, was developed

in the present work to optimize the atomic mobilities of c

phase. Such a strategy results in a dramatic decrease in the

number of atomic mobility parameters to be evaluated for

the L12 phase. The measured composition- and temperature-dependent diffusivities in the NiAl system have been

well replicated by the present mobility descriptions. For the

L12 phase, comprehensive comparisons show that with fewer

model parameters the presently obtained mobilities yield a

better fit to experimental diffusivities, compared with previous assessments. The mobility descriptions are further validated by comparing calculated and measured concentration

profiles for various diffusion couples. The time-dependent

Al composition profile for the annealed vapor Al / c couple

is accurately described for the first time.

Keywords: NiAl system; Diffusion; Atomic mobility; Order / disorder phenomena; DICTRA

1. Introduction

Knowledge of both thermodynamic and diffusion characteristics in multicomponent alloys is of critical importance

in various materials processes, such as solidification, heat

treatment, recrystallization and protective coatings. To gain

an insight into the above materials processes, an advanced

Int. J. Mat. Res. (formerly Z. Metallkd.) 101 (2010) 12

So far, the CALPHAD (CALculation of PHAse Diagram)

technique has made significant progress, and a wide variety

of multicomponent thermodynamic databases have already

been constructed [1]. However, this is not the case for diffusion data. To simulate diffusion-controlled transformations

in multicomponent systems, the DICTRA (DIffusion Controlled TRAnsformations) software package [2] has been

developed, and operates under the CALPHAD framework.

Based on the sharp interface and local equilibrium hypothesis, DICTRA has been successfully utilized to simulate

various phase transformation processes with the so-called

atomic mobility database [3 7]. Moreover, 2D or 3D simulations using the phase-field method including effects of interfacial energy, stress, strain and convective transport in

liquid, in addition to thermodynamic and kinetic data, represent a new class of simulation tools in materials science

[8 11]. The link to real CALPHAD-type thermodynamic

and atomic mobility databases [12 15] is also of invaluable benefit. In phase-field simulations metastable phases

are also addressed, and thus an extrapolation of thermodynamic functions beyond the region of thermodynamic stability are needed resting on a sound model basis. Therefore,

there is an increasing need to establish accurate atomic mobility databases for advanced material research.

In the present work, we examine the atomic mobilities

and diffusivities in the c(fcc), c(L12), and B2 phases of

the NiAl system, which is of great technological importance in many applications, such as high-temperature structural materials, coatings, diffusion barriers etc. In this system, there exists a large amount of experimental data on

1461

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Basic

L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

different diffusion couples. The former is the main input of

our CALPHAD-type assessment work and is critically reviewed in Section 3; the latter is used to validate the obtained mobility data in the final part of Section 4. Several

assessments on the atomic mobilities in the NiAl system

can be found in the literature. The earliest one, performed

by Engstrm and gren [16], dealt with the disordered c

phase. Later, Helander and gren [6] introduced a phenomenological model on the basis of Girifalcos theory [17] and

obtained a successful description for the atomic mobilities

and diffusivities in the ordered B2 phase. The work due to

Helander and gren [6] was then updated by Wei et al.

[18], who considered more experimental data. However,

the results by Wei et al. [18] were found to be unreasonable

by Liu and Liang [19]. Most recently, Campbell carefully

assessed [20] and reassessed [21] the mobilities and diffusivities for both the B2 and L12 phases in the NiAl(Cr)

system by adopting the phenomenological model due to

Helander and gren [6]. While these latest modeling results

agree well with most of experimental data, as many as 11

[20] and 12 [21] parameters were employed for the L12

phase in the NiAl system. The introduction of so many parameters was not justified considering the relatively narrow

composition range of the L12 phase. Besides, it is recognized that the self-diffusion parameters for the pure elements are the building blocks for the development of

multicomponent atomic mobility databases. However, only

the self-diffusion coefficients for pure elements at high

temperatures are usually taken into account in most of the

early assessments, such as the assessments by Jnsson [22]

for pure Ni, and Engstrm and gren [16] for pure Al. The

direct extrapolation of these self-diffusion parameters obtained by means of the data at high temperatures into the

low temperature region may result in inaccurate predictions

of diffusivities. Such an extrapolation should be avoided in

various quantitatively numerical simulations. Cui et al.

[23] performed a literature review on the self-diffusivity

data for pure Al over the wide temperature range and suggests that a smaller frequency factor than that assessed by

Engstrm and gren [16] is likely to be more realistic. Consequently, they [23] reassessed the self-diffusion parameter

for pure Al by using more data than those used by Engstrm

and gren [16]. However, they [23] ignored two groups of

literature data, i. e. Fradin and Rowland [24] at high temperatures and Burke and Ramachandran [25] at low temperatures. Using high purity Al (99.9999 wt.%) coupled

with nuclear magnetic resonance (NMR) and radio-frequency field pulse technique, Fradin and Rowland [24]

measured the self-diffusion coefficients of pure Al at a relatively wide temperature range (513 823 K), which show a

certain deviation from those earlier data by Lundy and Murdock [26] and Stoebe et al. [27], but in a good agreement

with those later data by Beyeler and Adda [28] and Messer

et al. [29] and also the only two data at low temperatures

from Burke and Ramachandran [25] and Volin and Balluffi

[30]. Therefore, there is a need to update the self-diffusion

parameters for pure Ni and Al by considering all the experimental data over the entire temperature range before reassessing atomic mobilities in the c and c phases of the present NiAl system.

In the present work, we intend to (I) update the self-diffusion parameters for pure Ni and Al by considering all the

1462

experimental data over the entire temperature range; (II) reassess the atomic mobilities and diffusivities in the fcc, L12

and B2 phases by taking into account almost all available

experimental data and paying special attention to the number of parameters used for the description of L12 phase,

and compare the present results with the previous assessments; and (III) validate the presently obtained atomic mobilities and diffusivities by comparing the calculated and

measured concentration profiles in a variety of diffusion

couples.

2. Models

The thermodynamic description of the fcc, L12 and B2

phases in the NiAl system is directly taken from the work

by Dupin et al. [31]. Since L12 and B2 phases are ordered

structures of fcc and bcc, respectively, they were represented by a two-sublattice model, where Ni and antisite Al

atoms occupy one sublattice, and Al and antisite Ni atoms

the other. For the B2 phase, vacancies were introduced into

both sublattices.

According to the model suggested by Andersson and gren [32] and Jnsson [22], which is based on the absolute

reaction rate theory [33], the atomic mobility for an element

B, MB , can be expressed as:

RT ln MB0

QB 1 mg

exp

C

1

MB exp

RT

RT RT

where R is the gas constant, T the temperature, MB0 a frequency factor and QB the activation enthalpy. Both MB0

and QB are in general dependent on composition, temperature and pressure. mg C is a factor taking into account the ferromagnetic contribution to the diffusion coefficient, and

can be expressed as [34]

nQB

mg

2

C exp6n exp

RT

in which n represents the state of the magnetic order

(0 < n < 1), and can be treated as a constant (0.3 for bcc

alloys, while 0 for fcc alloys [35]).

For a disordered phase, in the spirit of the CALPHAD approach [36], the composition dependency of RT ln MB0 and

QB can be represented with the RedlichKister expansion,

namely

"

#

m

X

X

XX

r

r i;j

i

xi U B

xi xj

U B xi xj

3

UB

i

j>i

r0

for pure i and r Ui;j

B are binary interaction parameters. Obviously, one can simply combine QB and RT ln MB0 into

one parameter, i. e. UB QB RT ln MB0 when the ferromagnetic effect on diffusion is negligible.

Once the atomic mobilities in an alloy are known, various diffusivities including trace diffusivity, intrinsic diffusivity, and chemical diffusivity can be calculated. Assuming the monovacancy mechanism for diffusion and

neglecting correlation factors [22, 32], the tracer diffusivity

DB is related to the mobility MB by the Einstein relation:

DB RTMB

Basic

L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

www.ijmr.de

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frame of reference, the interdiffusion coefficient D~nkj , which

relates the flux of element k with the gradient of component

j and reference component n, is given by [32]:

X

qui qui

n

~

Dkj

dik xk xi Mi

5

qxi qxn

i

where dik is the Kroneker delta (dik 1 if i k, otherwise

dik 0) and li is the chemical potential of element i. The

intrinsic diffusion coefficient, Dnkj , is defined in the latticefixed frame of reference and can be identified as [32]

quk quk

6

Dnkj xk Mk

qxj qxn

For an ordered phase, the composition dependence of the

atomic mobility should include also the effect of chemical

ordering. Based on Girifalcos conclusion [17] that the increase of the activation energy due to chemical ordering depends quadratically on the long-range order parameter, Helander and gren [6] proposed a phenomenological model

to describe diffusion in phases with the B2 ordering transformation, where the activation energy can be expressed as

ord

QB Qdis

B QB

where Qdis

B represents the contribution from the disordered

state and can be expressed by Eq. (3), while Qord

B denotes

the contribution from chemical ordering. This later quantity

is given by an equation of the form:

h

i

XX

ord b

8

Q

y

y

x

x

Qord

i

j

j

B

Bij i

i

i6j

where Qord

Bij is a parameter describing the contribution of the

component B as a result of the chemical ordering of the i j

atoms on the two sublattices and yi is the site fraction of

component i on the sublattice,

yi

Ni

Ntotal

is the total number of

are occupied by an i atom and Ntotal

sites on the sublattice. Although the phenomenological

model developed by Helander and gren [6] was for an

AB-type alloy (B2 structure), it is proved to be applicable

also for the AB3-type alloy (L12 structure) by Tkei et al.

[37].

There exists a large amount of diffusivity data for fcc, L12,

and B2 phases in the NiAl system. To assign suitable

weighting for various data from different sources in the

present assessment, the following geometric relations are

used as an important criterion:

(I) the inter-diffusion coefficient is equivalent to the impurity diffusion coefficient of Al in Ni when xNi ? 1,

and equivalent to the impurity diffusion coefficient of

Ni in Al when xNi ? 0;

(II) the tracer diffusion coefficient of Al is equivalent to

the self-diffusion coefficient of Al when xNi ? 0, and

Int. J. Mat. Res. (formerly Z. Metallkd.) 101 (2010) 12

in Ni when xNi ? 1; and

(III) the tracer diffusion coefficient of Ni is equivalent to

the self-diffusion coefficient of Ni when xNi ? 1, and

equivalent to the impurity diffusion coefficient of Ni

in Al when xNi ? 0.

3.1. Fcc phase

As listed in Table 1, various experimental diffusion coefficients associated with the fcc phase exist in the literature,

includingself-diffusion coefficients of Al [24 30] and Ni

Ni

[38 56] DAl

Al and DNi , impurity diffusion

Nicoefficients

of

Al

Al in Ni [57 59] and Ni in Al [60, 61] DAl and DNi , as

well as inter-diffusion coefficients [57, 62 72] D~Ni

AlAl .

Two general criteria were employed in data selection for assessment of atomic mobilities of the fcc phase in the present

work. One is the above mentioned geometric relations, and

the other is that the measured diffusion coefficients at high

temperatures, as well as those at low temperatures but in

single crystals, are used in the assessment. The diffusivities

resulting from poly-crystals at low temperatures are not utilized since the grain boundary diffusion becomes dominant

at low temperatures in poly-crystals. The detailed information for the selection of experimental data is summarized

in Table 1. As for the impurity diffusion coefficients of Ni

in fcc Al, Du et al. [73] conducted a critical assessment by

means of the least-squares method and semi-empirical correlations. Thus, their results [73] are directly utilized in the

present assessment.

3.2. L12 and B2 phases

According to Campbell [20, 21], the experimental data for

Ni diffusion as well as the inter-diffusion in the L12 and

B2 phases are substantial, while limited experimental data

are available for Al diffusion due to the lack of appropriate

isotope. There are two alternative ways to determine the

Al tracer diffusion coefficients in the L12 and B2 phases.

One way is to measure the solute tracer diffusion coefficients of Al-substituting elements (e. g. In, Ga and Ge) in

Ni3Al or NiAl, or measure the tracer diffusion coefficients

in similar systems, i. e. Ge in Ni3Ge and Ga in Ni3Ga. The

other way is to use the DarkenManning relation to determine the Al tracer diffusion coefficients from the inter-diffusion or intrinsic diffusion coefficients. Since critical evaluation of the relevant experimental data have been

performed by Campbell [20, 21], there is only a need to

concisely summarize and categorize all of them in the present work. Besides, some literatures not mentioned by

Campbell [20, 21] are also included. Table 2 lists all the experimental data in the L12 and B2 phases, including tracer

diffusion coefficients of Al and Ni (Refs. [74 89] for L12

phase, while Refs. [92 96] for B2 phase), intrinsic diffusion coefficients for Al and Ni (Refs. [80, 81] for L12 phase,

while Refs. [94, 97] for B2 phase), as well as inter-diffusion

coefficients (Refs. [63, 67 71, 79 82, 90, 91] for L12

phase, while Refs. [63, 70, 71, 90, 94, 97 104] for B2

phase).

According to Helander and gren [6], it is possible to

fully characterize the diffusion in a binary system using

two out of the three usual types of diffusivities, i. e. tracer

1463

L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

coefficients for one component plus inter-diffusion coefficients. Thus, the atomic mobilities of Ni and Al in the L12

and B2 phases of the NiAl system are assessed based on

the corresponding tracer diffusion coefficients of Ni and

the inter-diffusion coefficients, while the Al tracer diffusion

coefficients in the L12 and B2 phases are not used because

most of the reported data are not from direct measurements.

The only existing experimental information for Al tracer

diffusion coefficients in L12 phase is from Larikov et al.

[74], who used the radioactive isotope 26Al with specific

activity of approximately 1.7 106 Bq L 1. Their results

[74], however, show certain deviation from those deter-

mutual consistency, the experimentally measured Ni tracer

diffusion coefficients in L12 phase from [85, 86, 88, 89],

as well as those from [75, 87] above 1 173 K, are employed

in the present assessment of mobilities in L12 phase, while

those from [75, 87] below 1 173 K are not because the contribution from grain boundary diffusion cannot be negligible in poly-crystal specimens at low temperatures. Due to

the fact that the inter-diffusion coefficients in the L12 phase

above 1 373 K measured by Watanabe et al. [70, 71] from

various diffusion couples are consistent with each other,

and also in fair agreement with those by Fujiwara and Horita [80, 81], the experimental values above 1 373 K from

Table 1. Summary of various experimental diffusion coefficients in the fcc phase of the NiAl system.

Data

T (K)

DAl

Al

723 923

603 733

513 823

673 883

358 482

403 473

515 785

DNi

Ni

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Basic

DNi

Al

DAl

Ni

D~Ni

AlAl

Methoda

26

Al, NMR line-narrowing measurement

NMR and radio-frequency field pulse technique

26

Al, sectioning, SC

TEM, void shrinkage investigation

diffusion controlled climb model

NMR and modified SlichterAllion theory

27

Ref.

Codeb

[26]

[27]

[24]

[28]

[30]

[25]

[29]

&

[38]

[39]

[40]

[41]

[42]

[43]

[44, 45]

[46]

[47]

[48]

[49]

[50]

[51]

[52]

[53]

[54]

[55]

[56]

&

&

&

&

&

&

&

1 273

1 143 1 521

1 373 1 448

1 423 1 673

1 423 1 673

953 1 103

973 1 373

1 202 1 576

948 1 023

748 923

1 173 1 473

1 273 1 673

1 253 1 673

1 173 1 473

1 338 1 563

1 163 1 477

813 1 193

873 1 273

63

1 373 1 573

1 073 1 243

914 1 212

measurement of weight gain by surface oxidation

SIMS, SC

[57]

[58]

[59]

&

623 903

776 924

entire range

63

Ni, sectioning

electrical resistance measurement

the least-squares method

[60]

[61]

[73]

1 373 1 573

1 533

1 273 1 573

1 273 1 573

1 273 1 473

1 073 1 473

1 073 1 473

1 173 1 473

1 173 1 473

1 073, 1 273

single-phase DC, BMM

Ni3Al/Ni and NiAl/Ni DC, BMM

vapor/solid single-phase DC, EPMA, BMM

single-phase DC, EPMA, BMM

single-phase DC, AEM and EPMA, BMM

Ni3Al/Ni DC, AEM and EPMA, BMM

NiAl/Ni DC, AEM and EPMA, SFT

various kinds of DC, AEM and EPMA, SFT

single-phase DC, EMPA, BMM

[57]

[62]

[63]

[64]

[65]

[66]

[67 69]

[70]

[71]

[72]

&

Ni, SAM, PC

Ni, sectioning and SAM, PC

63

Ni, activity measurement, PC

63

Ni and 59Ni, sectioning, PC

63

Ni and 59Ni, SAM, PC

63

Ni, surface monitoring technique, SC

63

Ni, sectioning and SAM, SC and PC

63

Ni, layer-by-layer sample taking

63

Ni, SAM, SC and PC

63

Ni, SAM, SC

63

Ni, absorption method, SC and PC

63

Ni, graphs of radioactivity distribution

63

Ni, sectioning and SAM, SC

63

Ni, absorption method

63

Ni, Gruzin method, PC

63

Ni, absorption method

63

Ni, miscrosectioning technique, SC

63

Ni, absorption method, SC

63

&

&

&

&

&

&

&

^

&

&

&

&

&

&

&

&

&

&

&

~

&

&

&

&

&

&

&

&

&

&

SC = single crystals; PC = poly-crystals; NMR = nuclear magnetic resonance; TEM = transmission electron microscopy; SAM = surface

activity method; SIMS = secondary ion mass spectrometry; DC = diffusion couples; BMM = BoltzmannMatano method; EPMA = electron probe microanalyzer; AEM = analytical electron microscope; SFT = Sauer & Freise technique.

Indicates whether the data are used or not used in the atomic mobility assessment: &, used; ~ not directly used because the assessment

work from Du et al. [73] is used; ^, the experimental data from single crystals are used, while those from poly-crystals are not; &, not

used but used to compare with the present assessment.

1464

Basic

are not employed because there exists considerable grain

boundary diffusion at low temperatures. Due to good agreements among them, the inter-diffusion coefficients above

1 173 K from Watanabe et al. [70, 71] and Paul et al. [93,

Table 2. Summary of various experimental diffusion coefficients in the L12 and B2 phases of the NiAl system.

Data

T (K)

L12

DAl

1 273 1 473

1 173 1 473

974 1 206

1 005 1 422

1 400

1 423 1 523

1 173 1 373

1 172 1 532

1 173 1 373

radioactive Al isotope

114m

In, SSM, PC

68

Ga in Ni3Ga, 67Ga in Ni3Ga, IBSS

69/71

Ga and 74/72/70Ge in Ni3Al, SIMS, SC

DarkenManning equation

Manning equation

DarkenManning equation

extrapolation from ternary systems

67

Ga in Ni3Al, RAM

1 460 1 830

1 273 1 473

1 163 1 477

965 1 625

1 004 1 422

63

DAl , DNi

D~Ni

AlAl

B2

DAl

DNi

DAl , DNi

D~Ni

AlAl

Ref.

Codeb

[74]

[75]

[76]

[77, 78]

[79]

[80, 81]

[82]

[83]

[84]

&

[85]

[74]

[86]

[87]

[88]

&

[75]

[89]

&

&

&

&

&

&

&

&

1 173 1 473

1 183 1 373

Ni, RAM

radioactive Ni isotope

63

Ni, absorption method

63

Ni, RAM & IBSS, PC

63

Ni, SSM, PS (1 223 1 422 K)

64

Ni, SIMS, SC (1 004 1 259 K)

63

Ni, SSM, PC

63

Ni, SSM

1 423 1 523

[80,81]

&

1 273 1 573

1 143 1 373

1 073 1 473

1 173 1 473

1 173 1 473

1 273 1 473

1 223 1 473

1 323 1 523

1 173 1 373

various kinds of DC, EPMA, WF

Ni/Ni3Al DC, AEM and EPMA, BMM

Ni/NiAl DC, AEM and EPMA, SFT

various kinds of DC, AEM and EPMA, SFT

single-phase DC, PC, EMPA, BMM

single-phase DC, PC, EMPA, BMM

Ni/NiAl DC, EPMA, SFT

two-phase DC, EPMA, BMM

[63]

[90]

[67 69]

[70]

[71]

[79]

[91]

[80, 81]

[82]

&

1 007 1 373

1 373 1 673

1 273

114m

NiAl/NiAlIn DC, EPMA, Halls method

Mannings equation & intrinsic diffusivities

[92]

[93]

[94]

&

1 273 1 623

1 050 1 630

63

Ni, RAM, PC

Ni, SSM for HTM;

64

Ni, SIMS for LTM; SC

Mannings equation & intrinsic diffusivities

[95]

[96]

[94]

&

1 471 1 770

1 273

intrinsic diffusivities and Darken equation

[97]

[94]

&

1 273 1 573

1 143 1 273

1 223 1 423

1 173 1 473

1 173 1 473

1 072 1 572

1 173 1 373

1 223 1 773

1 473 1 773

1 123 1 423

1 273 1 473

layer growth in Al coating/Ni

pack-aluminized Ni/NiAl, EPMA, BMM

Ni/NiAl DC, AEM and EPMA, SFT

various kinds of DC, AEM and EPMA, SFT

single-phase vaporsolid DC, EPMA, BMM

single-phase DC, EPMA, WF

single-phase DC, EPMA, SFT

single-phase DC, EPMA, SFT

packing Al/Ni, EPMA, WF

various kinds of DC, EPMA, SFT

[63]

[98]

[90]

[70]

[71]

[99]

[100]

[101]

[97]

[102, 103]

[94, 104]

&

1 273

Methoda

Phase

DNi

www.ijmr.de

Not for use in internet or intranet sites. Not for electronic distribution.

[70, 71] as well as those from [80, 81] are utilized in the

present assessment. As for the B2 phase, the experimental

Ni tracer diffusion coefficients from Frank et al. [96], as

well as those from Hancock and McDonnell [95] above

1 273 K, are employed in the present assessment, while

63

&

&

^

&

&

&

&

^

^

&

&

&

&

&

&

&

&

&

^

^

^

&

^

&

&

&

&

SC = single crystals; PC = poly-crystals; IBSS = ion-beam sputter-sectioning; SIMS = secondary ion mass spectrometry; RAM = residual activity method; SMM = serial sectioning method; DC = diffusion couples; BMM = BoltzmannMatano method; EPMA = electron probe microanalyzer; AEM = analytical electron microscope; SFT = Sauer & Freise technique; WF = Wagners function;

HTM = high temperature measurement; LTM = low temperature measurement.

Indicates whether the data are used or not used in the atomic mobility assessment: &, used; ^, partly used; &, not used but used to compare with the present assessment.

1465

Basic

L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

The assessment of atomic mobilities for the fcc, L12, and

B2 phases in the NiAl system is conducted phase by phase

by means of the PARROT module [105] in the DICTRA

Table 3. Summary of atomic mobility parameters of Al and Ni in the fcc, L12 and B2 phases obtained in the present work. The parameters from the previous assessments [6, 16, 21 23] are also listed for comparison.a

Phases

Mobility

fcc

Mobility of Al

Parameters

UAl

Al 123 111:6 97:34 T

UAl

Ni

0 AlAl

UNi

Sources

This work

308 067:5 111:52 T

UAl

Al 142 000 72:12 T

[16]

UNi

Al 284 000 59:83 T

0 Al;Ni

UAl 41 300 91:2 T

UAl

Al 126 719 95:08 T

Mobility of Ni

[23]

UNi

Ni 271 377:6 81:79 T

This work

b

UAl

Ni 144 600:0 64:85 T

UAl;Ni

29 571:8

Ni

UNi

Ni 287 000 69:8 T

[16, 22]

UAl

Ni 145 900 64:26 T

0

L12

Mobility of Al

UAl;Ni

113 000 65:5 T

Ni

ord

Qord

AlAlNi 0:0, QAlNiAl 30 350:0

ord

Qord

AlAlNi 220 214 50:98 TQAlNiAl 2 780 4:61 T

Qord

AlAlNiAl

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as well as the inter-diffusion coefficients measured by Kim

and Chang [100] except for those around stoichiometric

composition, are included in the present assessment of

atomic mobilities in B2 phase.

Mobility of Ni

475 293,

Qord

AlAlNiNi

This work

[21]c

435 391

ord

Qord

NiAlNi 0:0, QNiNiAl 55 441:9

Qord

NiAlNi 674 704 42:63 T

This work

[21]c

Qord

NiNiAl 101 347 3:12 T

ord

Qord

NiAlNiAl 222 275, QNiAlNiNi 612 177

B2

Mobility of Al

ord

Qord

AlAlNi QAlNiAl 350 911:2

Qord

AlAlVa

Qord

AlNiVa

Qord

AlVaAl

Qord

AlVaNi

365 062:0

0:0

ord

Qord

AlAlNi QAlNiAl 359 700

Qord

AlAlVa

Qord

AlNiVa

Mobility of Ni

Qord

AlVaAl

Qord

AlVaNi

Qord

NiVaAl

Qord

NiVaNi

0:0

a

b

c

Qord

NiVaAl

Qord

NiVaNi

This work

335 668:5

0:0

ord

Qord

NiAlNi QNiNiAl 314 400

Qord

NiAlVa

Qord

NiNiVa

[6]

1 071 200

ord

Qord

NiAlNi QNiNiAl 329 521:7

Qord

NiAlVa

Qord

NiNiVa

This work

[6]

107 000

0:0

Indicate that this mobility is directly taken from Du et al. [73].

ord

ord

ord

c 0 Al

c 0 Al

c 0 Ni

c 0 Ni

Qord

AlAlNiAl , QAlAlNiNi , QNiAlNiAl , QNiAlNiNi correspond to the interactive parameters D QAl;Ni:Al , D QAl;Ni:Ni , D QAl;Ni:Al , D QAl;Ni:Ni

in Ref. [21], respectively.

1466

Basic

for fcc phase

Ni

and

U

started with the two end-members UAl

Al

Ni on the basis of the experimental self-diffusion coefficients of Al and

Ni, as listed in Table 1. Then the end-member, UAl

Ni , corresponding to the impurity diffusivity of Ni in Al was taken

directly from a recent work by Du et al. [73]. The remaining

end-member, UNi

Al , was optimized with the experimental

data on the impurity diffusivity of Al in Ni [57, 59]. Allison

and Samelsons data [58] were not used in the present as-

had been observed in their samples. The interaction parameters in the mobility description were then assessed by

using the experimental inter-diffusion data in Table 1. The

finally obtained mobility parameters for the fcc phase are

listed in Table 3.

Figure 1a d presents the calculated self-diffusion coefficients of Al and Ni, and impurity diffusion coefficients of

Al in fcc Ni and Ni in fcc Al along with the corresponding

experimental data [24 30, 38 61], respectively. The

previous assessment results from Engstrm and gren

[16], Jnsson [22] and Cui et al. [23], as well as those from

the most recent first-principles calculations by Mantina

et al. [106, 107], are also plotted in Fig. 1 for comparison.

(a)

(b)

(c)

(d)

in Section 3.

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Fig. 1. Calculated self-diffusion coefficients of (a) Al, (b) Ni, impurity diffusion coefficients of (c) Al in fcc Ni and (d) Ni in fcc Al, compared with

the corresponding experimental data [24 30, 38 61], the previous assessments from Engstrm and gren [16], Jnsson [22], and Cui et al. [23] as

well as those from the most recent first-principles calculations by Mantina et al. [106, 107].

1467

As shown in Fig. 1a, the calculated Al self-diffusion coefficients due to the present work and Cui et al. [23] can noticeably reproduce more experimental data than Engstrm and

gren [16]. But in order to characterize which assessment

is statistically better between the present work and Cui et al.

[23] for Al as well as between the present work and Jnsson

[22] for Ni, the coefficient of determination (R2) are then

employed. R2 is a statistical measure of how well the regression line approximates the real data points, and an R2

of 1.0 indicates that the regression line perfectly fits the

data. In general, all the experimental data are included in

the calculation of R2 except that those from Kalinovich

et al. [50] are not used for Ni because they show noticeable

deviations from all the other data, shown in Fig. 1b. The

calculated R2 from the present work and Cui et al. [23] for

Al are 0.99711 and 0.99030, while those of the present

work and Jnsson [22] for Ni are 0.99068 and 0.98466.

The calculations on R2 indicate that the presently obtained

self-diffusion parameters for Al and Ni are both statistically

better than the previous assessments [22, 23]. It is noteworthy that our calculated self-diffusion coefficients of Al

are nearly the same as those from first-principles calculations by Mantina et al. [106]. Moreover, the presently obtained Al and Ni self-diffusion coefficients have been successfully applied in establishing the atomic mobility

database of the AlCu [108] and NiPt [109] systems. The

comparisons between the measured inter-diffusion coefficients [57, 62 72] and the calculated ones from the present

work and Engstrm and gren [16] are shown in Fig. 2.

Both assessments can describe most of the experimental

data, and are close to each other. In comparison with the

previous assessment [16], more experimental data are considered in the present work. Furthermore, the present evalu-

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Basic

[57, 62 72] and the calculated ones from the present work and Engstrm and gren [16].

1468

ation utilizes one less parameter, compared with the previous work [16].

4.2. Atomic mobilities of ordered L12 and B2 phases

ord

According to Eqs. (7 9), four end-members, Qord

AlAlNi , QAlNiAl ,

ord

ord

QNiAlNi and QNiNiAl , can be used to describe the order contribution to the activation energy in the L12 phase. Since the diffusion in L12 phase occurs via jumps between two different

sublattices, these contributions are not symmetric, as pointed

out by Campbell [20, 21]. Therefore, no similar simplification

ord

in B2 phase, like Qord

AAB QABA , can be made for the endmembers in L12 phase. However, the selection of parameters

can be made on the basis of different considerations. From a

thermodynamic point of view, it is easy to know that

yNi ybAl yAl ybNi for Ni3Al since antisite defect concentrations

are very small in the ordered state. This means that the contributions for the Al : Ni configuration could be negligible

ord

provided the corresponding parameters, Qord

AlAlNi and QNiAlNi ,

are not exceptionally large. Furthermore, the homogeneity

range of L12 phase is very narrow [31]. Such a small homogeneity prevents a large number of parameters to be optimized in a meaningful way. Consequently, only Qord

AlNiAl and

Qord

NiNiAl were chosen for the optimization in a preliminary assessment. Firstly, Qord

NiNiAl was determined on the basis of the

experimentally measured Ni tracer diffusion coefficients in

L12 phase [85, 86, 88, 89], as well as those above 1 173 K

[75, 87]. The parameter was then temporarily fixed. Next,

Qord

AlNiAl was assessed by employing the critically reviewed

inter-diffusion coefficients [70, 71, 80, 81]. Finally, Qord

AlNiAl

and Qord

NiNiAl were optimized simultaneously. It was found that

ord

two parameters, Qord

AlNiAl and QNiNiAl , were enough to reproduce all the reliable experimental information. As for the

B2 phase, the assessment procedure in the present work is

the same as those of Helander and gren [6] and Campbell

[20, 21], and thus not described here. In order to make the

mobilities of A2 phase physically reasonable, the mobilities

of A2 phase proposed by Helander and gren [6] were directly employed in the present work according to Liu and

Liang [19]. Table 3 lists all mobility parameters for the L12

and B2 phases.

Figure 3a and b shows the calculated tracer diffusion

coefficients of Ni in L12 phase compared with the experimental data from Refs. [74, 75, 85 89]. The assessment results from Campbell [21] are also superimposed in the plots

for comparison. As shown in Fig. 3a and b, the present results yield more or less the same fit to the experimental data

as those of Campbell [21] although only 2 parameters were

employed in the present work, comparing with 12 parameters by Campbell [21], who also considered the Al tracer

diffusion coefficients in her assessment. In addition, the

model-predicted tracer diffusion coefficients of Al in L12

phase are presented in Fig. 3c and d along with the experimental data from indirect methods [74 84], which were

not used in the present assessment. This plot can be used

to check the reliability of those Al tracer diffusion coefficients measured with indirect methods [74 84]. As can be

seen in Fig. 3c and d, the predicted Al tracer diffusion coefficients based on the presently obtained parameters agree

with those data from indirect measurements [74 84] to a

certain degree, indicating that those data can give a good estimation of the real Al tracer diffusion coefficients. The calculated inter-diffusion coefficients of L12 phase at 1 373,

Basic

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1 423, 1 473 and 1 523 K from the present work and Campbell [21] are compared with the experimental data [63,

67 71, 79 82, 90, 91] in Fig. 4a. It can be seen that more

experimental data can be reproduced by the present work.

The extrapolations from high temperatures into low temperatures based on the assessed atomic mobilities are made

in Fig. 4b, where the model-predicted inter-diffusion coefficients at 1 173 and 1 273 K are compared with the corresponding experimental data [63, 67 71, 79, 82, 90, 91].

As can be seen, the presently calculated inter-diffusion

coefficients agree more or less with the measured ones in

single- and two-phase diffusion couples, but deviate greatly

(a)

(b)

(c)

(d)

Fig. 3. (a) and (b) Calculated tracer diffusion coefficients of Ni in L12 phase compared with the experimental data from [74, 75, 85 89]; (c) and (d)

Model-predicted tracer diffusion coefficients of Al in L12 phase along with the experimental data from indirect methods [74 84]. The previous assessment from Campbell [21] is also appended.

(a)

(b)

Fig. 4. Calculated inter-diffusion coefficients of L12 phase at (a) 1 373, 1 423, 1 473 and 1 523 K, and (b) 1 173 and 1 273 K are compared with the

experimental data [63, 67 71, 79 81, 90, 91] and the previous assessment [21].

1469

due to the contribution of grain boundary diffusion to the

formation and diffusion process of c phase in the c / B2

three-phase diffusion couples being comparable to the volume diffusion at temperatures below 1 273 K, and this effect becomes bigger as the temperature decreases according

to Fig. 4b.

Similarly, the calculated Ni and the model-predicted Al

tracer diffusion coefficients in B2 phase are compared with

the corresponding experimental data [92 96] in Fig. 5a d,

respectively. As can be seen in Fig. 5a and b, the presently

calculated Ni tracer diffusion coefficients show a preference to the experimental data from Frank et al. [96] over a

wide temperature range by means of single-crystal alloys,

while the previous assessments [6, 21] prefer to those at

high temperatures from Hancock and McDonnell [95] by

means of poly-crystal alloys. It should be noted that at

the time when Helander and gren [6] performed the assessment only the experimental data from Hancock and

McDonnell [95] were available. The purpose of Fig. 5c

and d is the same as that of Fig. 3c and d, i. e. to check the

reliability of those Al tracer diffusion coefficients measured

via indirect methods [92 94]. Figure 6 shows the calculated inter-diffusion coefficients in the B2 phase along with

the experimental data from [63, 70, 71, 90, 94, 101 104]. It

can be found that the assessments from the present work

of fcc, L12 and B2 phases, comparisons between the calculated and the measured concentration profiles in a series of

single- and multi-phase diffusion couples were performed.

Figure 8a d shows the model-predicted concentration profiles of Ni-8 at.% Al / Ni (c / c), Al / Ni (gas / c), Ni-23.1 at.%

Al / Ni-6.6 at.% Al (c / c) and Ni-48 at.% Al / Ni-54 at.% Al

(B2 / B2) diffusion couples along with the corresponding

experimental ones [64, 66, 79, 100], respectively. The detailed annealing conditions can be found in each plot. In

Fig. 8a, we assumed that two equal c regions each with a

(a)

(b)

(c)

(d)

and Campbell [21] yield almost the same fit to the experimental data, but better than those from Helander and gren

[6]. Again, it should be noted that some recently experimental data, like those from Paul et al. [94, 104], who took

the effect of molar volume into account, were not available

when Helander and gren [6] conducted an assessment.

The comparisons between the experimental intrinsic diffusion coefficients [97, 104] and the calculated ones from

the present work and the previous assessments [6, 21] are

presented in Fig. 7. As can be seen, our results provide the

best fit to the experimental data from Paul et al. [94, 104].

4.3. Simulation of diffusion growth in various diffusion

couples

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Fig. 5. (a) and (b) Calculated tracer diffusion coefficients of Ni in B2 phase compared with the experimental data from [94 96]; (c) and (d) Modelpredicted tracer diffusion coefficients of Al in B2 phase along with the experimental data from indirect methods [92 94]. The previous assessments

from Helander and gren [6] and Campbell [21] are also appended.

1470

Basic

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geometric grid was employed to define a higher density of

points at the interface. The compositions were defined by

the Ni-8 at.% Al / Ni end members in the mole fraction of

Al using the heavy-side function. For the vapor/solid diffusion couple, Al / Ni (gas Al / c), Yamamoto et al. [64] obtained the experimental data based on two assumptions.

One is that Al concentration in the surface coincides almost

(a)

(a)

(b)

(b)

(c)

Fig. 6. Calculated inter-diffusion coefficients in the B2 phase (a) along

xAl = 0.38; (b) at 1 173, 1 273, 1 373, 1 473, 1 573, 1 673 and 1 773 K;

(c) at 1 123, 1 223, 1 323, 1 423 and 1 623 K, compared with the corresponding experimental data [63, 70, 71, 90, 94, 101 104], and the previous assessments [6, 21].

(c)

Fig. 7. Calculated (a) intrinsic diffusion coefficients rate and intrinsic

diffusion coefficients of (b) Ni and (c) Al in the B2 phase compared with

the experimental data [94, 97, 104] and the previous assessments [6, 21].

1471

phase diagram, while the other is that the change in molar

volume of fcc phase shows a linear increase with Al concentration, i. e. from 6.586 10 6 m3 mol 1 for pure Ni to

9.995 10 6 m3 mol 1 for pure Al. The above two assumptions were directly adopted in the present simulation to reproduce their experimental results, as shown in Fig. 8b.

The vapor/solid diffusion couple was simulated assuming

single c region with a total 250 lm thickness, and pure Ni

as initial composition. A geometric grid was utilized to set

a higher density of points at the lower side of the diffusion

couple. In accordance with the assumption from Yamamoto

et al. [64] that Al concentration in the surface coincides almost with the solubility limit of fcc-Ni, we fixed the composition at the lower side as 19.2 at.% Al as a boundary

condition over the entire simulation process. For the c / c

diffusion couple shown in Fig. 8c, it consists of one c

region with a 80 lm thickness and another one with a

85 lm thickness. A double geometric grid was employed

to define a higher density of points at the interface, and the

compositions were defined by Heaviside step functions

using the equilibrium site fractions corresponding to the

Ni-23.1 at.% Al / Ni-6.6 at.% Al end members. The same

method as that used for the c / c diffusion couple was also

used to define the simulation condition for the B2/B2 diffusion couple in Fig. 8d except for different couple thicknesses and different compositions. As shown in Fig. 8, all

the model-predicted concentration profiles in various single-phase diffusion couples agree well with the corresponding experimental data.

The comparisons between the calculated concentration

profiles in multi-phase diffusion couples, i. e. Ni-25 at.%

Al / Ni (c / c) and Ni-45 at.% Al / Ni (B2 / c) annealed at

1 173 and 1 473 K, and the experimental ones [63, 68, 69]

are presented in Fig. 9. The c / c diffusion couple in Fig. 9a

was assumed to be made up of one c region with a 70 lm

thickness and another c region with a 90 lm thickness. Each

region has a geometric grid with a higher density of grid

points at the interface. The initial compositions for the two

end-members are represented by the equilibrium site fractions corresponding to 25 and 0 at.% Al, respectively. The

c / c diffusion couple in Fig. 9b was also defined in the similar way as Fig. 9a, but with different region thicknesses. As

for the B2 / c diffusion couple in Fig. 9c, the simulation assumed that one c region with a thickness of 500 lm and another B2 region with a thickness of 800 lm form the diffusion couple, and each region has a geometric grid with a

higher density of grid points at the interface. The initial

end-member compositions are 45 and 0 at.% Al. The compositions are converted into site fractions during the simulation.

The c phase was assumed to be active, and added with a very

thin layer (i. e. 1 lm) at the B2 / c interface. The initial composition of c phase was assumed to be 25 at.% Al, and defined in site fractions. As can be seen in Fig 9, again, all the

model-predicted concentration profiles in various multiphase diffusion couples agree reasonably with the corresponding experimental data. Consequently, the plots in Figs.

8 and 9 clearly indicate that the presently obtained atomic

mobilities of Al and Ni in fcc, L12 and B2 phases are reliable.

5. Conclusions

.

all the related experimental data over the entire temperature range, the self-diffusion parameters for pure

Ni and Al were both updated in the present work. The

comparisons of the coefficient of determination (R2) be-

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Basic

Fig. 8. Model-predicted concentration profiles of (a) solid / solid Ni-8 at.% Al / Ni, (b)

vapor / solid Al / Ni, (c) solid / solid Ni23.1 at.% Al / Ni-26.6 at.% Al and (d) solid /

solid Ni-8 at.% Al / Ni-54 at.% Al diffusion

couples along with the corresponding experimental ones [64, 66, 79, 100].

1472

Basic

and measured [63, 68, 69] concentration profiles in multi-phase diffusion couples: (a) solid / solid Ni-25 at.% Al / pure Ni at 1 173 K,

(b) solid / solid Ni-25 at.% Al / pure Ni at

1 173 K, and (c) Ni-45 at.% Al / pure Ni annealed at 1 173 and 1 473 K.

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[16, 22, 23] clearly indicate that the present assessments

for pure Ni and Al are both statistically better;

On the basis of the phenomenological model proposed

by Helander and gren [6], atomic mobilities in fcc,

L12 and B2 solid phases were reassessed by taking into

account all the reliable experimental data via DICTRA

software. An effective strategy was successfully utilized in the present work to select parameters of ordered contributions, resulting in a dramatic decrease

in parameter usage for the L12 phase. Comprehensive

comparisons between various experimental diffusivities and the presently calculated results, as well as between the previous assessments [6, 16, 21] and the

present assessment, were also made for fcc, L12 and

B2 phases in the present work;

The present mobility descriptions were validated by comparing calculated and measured concentration profiles of

a variety of diffusion couples. Moreover, the time-dependent Al composition profile for the annealed vapor Al

gas / c couple is accurately described in the present work.

The financial support from the Chinesisch-Deutsches Zentrum fr Wissenschaftsfrderung (Grant No. GZ522), the Creative Research Group

of National Natural Science Foundation of China (Grant No. 50721003)

and the Key Program of the National Natural Science Foundation of China (Grant No. 50831007) is acknowledged. One of the authors (Yong Du)

acknowledges Cheung Kong Chair Professorship released by Minister of

Education of China for financial support. The authors would also like to

express their thanks to Dr. Anders Engstrm from the Thermo-Calc Software AB in Sweden for helping us with his valuable calculations. Special

thanks are given to Dr. C.E. Campbell from National Institute of Standards and Technology, USA for her kind communication with her most

recent database, and sharing with the literature on self-diffusion coefficient fore pure Ni.

Appendices

While this manuscript was under review, we were discussing with Dr. C. E. Campbell from NIST, USA about establishment of a reference database for the self-diffusion mobilities in pure materials. She kindly provided us with some

missing literature for Ni self-diffusion coefficients [110

116]. In order to check the reliability of the presently obtained Ni self-diffusion parameters, we compared those experimental self-diffusion coefficients [110 116] with the

presently calculated ones, as shown in Fig. 10. It was found

experimental data [110116] provided by Dr. C.E. Campbell from

NIST, USA.

1473

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L. Zhang et al.: Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the NiAl system

data [110 116] very well though they were not used in our

previous assessment, indicating that the present Ni self-diffusion parameters should be reliable.

Moreover, a statistical analysis was also performed between the present work and Jnssons assessment [22] by

taking into account all the experimental self-diffusion coefficients of pure Ni except those from Kalinovich et al. [50],

which show noticeable deviations from the other data [39

50, 52 56, 110 116]. The calculated coefficient of determination, i. e. R2, for the present work and Jnssons assessment [22] are 0.99019 and 0.98566, respectively. It also

suggests that the present work is statistically better than

Jnssons assessment [22].

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Bibliography

DOI 10.3139/146.110428

Int. J. Mat. Res. (formerly Z. Metallkd.)

101 (2010) 12; page 1461 1475

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