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Iterative methods for ternary diffusions
Boundary Value Problems volume 2014, Article number: 87 (2014)
Abstract
We apply iterative methods to three-component diffusion equations and study theirconvergence in and in the Sobolev space . The system is parabolic and mass-conservative.Newton’s method converges very fast and its iterations do not leave theset of admissible functions.
MSC: 35K51, 35K57, 65M12, 65M80.
1 Introduction
Since its discovery and later analysis by Darken [1], the Kirkendall effect [2] has been found in various alloy systems, and studies on lattice defectsand diffusion developed significantly. The Danielewski-Holly method [3] extends the Darken standard theory of interdiffusion and describes theprocess in the bounded mixture showing constant concentration. Under certainregularity assumptions and quantitative condition Danielewski and Holly proved theexistence and uniqueness of solution to PDE describing the interdiffusion phenomena.Further developments have been presented in numerous articles; e.g.[4, 5].
In the paper we apply Newton’s method (see [6–8]) to three-component diffusion equations and study the convergence in and Sobolev space . The system of equations is strongly coupled,however, the maximum principle presented in Section 1 confirms its parabolictype. Parabolicity is additionally confirmed by our convergence result for iterativemethods. This falsifies the nonparabolicity hypothesis by Danielewski and Holly [3], where they construct an initial concentration whose norm increases in time, at least on some interval.The Newton method, known as quasilinearization method, is very useful inmodern numerical methods for solving PDE’s; see [9]. We apply this method to strongly coupled parabolic systems describingdiffusing mixtures. This strong parabolicity might have caused weird phenomena, butwe have discovered a kind of maximum principle and some conservation laws in thissystem, hence the iterative methods proposed here behave very well. Our result isvery useful in numerical simulations when one wants to construct reliable and fastconvergent approximations. Since Newton’s method produces linear PDE’ssatisfying maximum principles and a priori estimates of the respectiveGreen functions or Cauchy kernels, one can find errors estimates much better thanthose obtained from the Newton-Kantorovich theorem, cf. [10, 11].
Consider a mixture composed of three different components. Let, , denote the velocity field of the i thcomponent and its molar density or molar concentration. It is ameasure of the number of particles contained in any volume, . The component diffusion flux is a Fickian flow:
where is the intrinsic diffusitivity of the i thcomponent which we assume to satisfy . Denote for . The overall i th component flux is a sum ofdiffusion and convection fluxes:
where stands for a drift velocity. By the mass conservationlaw:
and upon denoting , , we arrive at the following system of equations:
with the initial condition
for and the Neumann boundary condition
Let denote the space consisting of triples of functions satisfying
,
, , , are bounded,
, , for , ,
for , ,
u, v, w obey the Neumann boundarycondition.
Remark 1.1 If then the third equation of (1.1) is not necessary,since . However, we keep it for a more convenient analysisof some properties of solutions.
Remark 1.2 We call
the drift velocity; it describes the marker position.
Lemma 1.3 (Mass conservation)
Ifsatisfy (1.1), (1.2) then
Proof The relation
can be shown by means of the Neumann boundary condition. □
Lemma 1.4 (Maximum principle)
Suppose that and
for. Ifsatisfy (1.1)-(1.3) then.
Proof Let , , for . We have
There exists (sufficiently large) such that we have strongdifferential inequalities:
We claim that , , in the whole domain. Suppose that this is not trueand take the smallest such that , or , or for some . Without loss of generality we assume. Since we have , and . Hence
which is a contradiction. Thus for , . If then . Hence . Similarly, and for , . □
2 Uniqueness
Let be the closure of w.r.t. the norm. The existence and uniqueness of solutions toproblem (1.1)-(1.3) in w.r.t. the Sobolev norm is given in [3]. The following proposition concerns the uniqueness of solutions in. Since the set of -functions is dense in , the proof is carried out in . The uniqueness isobtained for weak solutions.
Proposition 2.1 Assume thatand. Then a weak solutionto problem (1.1)-(1.3) is unique in.
Proof Since every -function can be approximated by a sequence of-functions, it suffices to show the uniqueness of-solutions w.r.t. the -norm. Let and be solutions to (1.1)-(1.3). Denote
and observe that
We have
Using integration by parts we obtain
Hence
By the fact that we obtain
We examine the nonnegative definiteness of the matrix:
i.e.
The first two inequalities are true due to the relations:
The condition
implies for all admissible , . □
3 Iterative methods
Recall that
Assume that coincides with at and formulate an iterative method for (1.1)-(1.3):
with the initial condition
for and the Neumann boundary condition. Moreover, assumethat
for . Denote
Lemma 3.1 Assume, atand. Iffulfills (3.1) with (3.2), the Neumann boundary conditionand (3.3), then.
Proof It suffices to show . We assume the induction hypothesis. Thus
Hence the statement is proved. □
The following theorem establishes a convergence of the iterative method(3.1)-(3.2).
Theorem 3.2 Supposeandat. If, , areand
then the sequencedefined by (3.1), (3.2) converges to the solutionof (1.1), (1.2) in the Sobolev space.
Proof As in the previous section denote the increments, , . From (3.1) we have the following differentialequations:
Using the Green functions , corresponding to the differential operators
we have
where depend on , , , , , for . The Green functions depend on , and have the uniform estimates
with some generic constant C not depending on k. By Lemma 3.1there exists such that
Since
we get
Applying Lemma A.1 we have and by induction: for . Hence
Notice that
By the d’Alembert’s ratio test the convergence radius is+∞. □
We give sufficient conditions for the successive approximations to remain in.
Proposition 3.3 Assume that, , and the sequencedefined by (3.1) with the first element given by
where are of the form
converges to the solutionof (1.1), (1.2) in the Sobolev space. If
thenand, .
Proof We have
Hence
Thus we get
where
For we have
Thus
Applying Lemma A.1 we have
and by induction for . Hence
□
Remark 3.4 The functions can be slightly perturbed near the lateral boundaryin order to fulfill the Neumann boundary condition.
4 Convergence of the Newton method
As in the previous section denote
We assume that at and formulate the Newton method for (1.1)-(1.3):
with the initial condition (3.2) and the Neumann boundary condition.
Lemma 4.1 Assume, atand. Iffulfills (4.1) with (3.2) and the Neumann boundarycondition, then.
Proof We show . The only solution to the differential equation
is . □
The following theorem establishes the convergence of the Newton method.
Theorem 4.2 Supposeandat. If, , areand
then the sequencedefined by (4.1), (3.2) converges to the solutionof (1.1)-(1.3) with respect to the norms in the Sobolev space.
Proof We have the following differential equations:
By the Green functions , :
Using the integration by parts we get
From the following property:
estimates like (3.5), (3.6), and we obtain
where
Similarly
where
We have
By integration by parts:
Since , , satisfy the Lipschitz condition, we have theestimates (see [12])
and
Hence
Similarly
We have
We apply Lemma A.1:
where
□
We give sufficient conditions for the successive approximations to remain in.
Proposition 4.3 Assume that, , and the sequencedefined by (4.1) with the first element given by
where are of the form
converges to the solutionof (1.1), (1.2) in the Sobolev space. If
thenand, .
Proof We have
where and are of the same form as in the proof ofProposition 3.3. Since
we have
Applying Lemma A.1 we get
and by induction for . Hence
□
5 Conclusions
Assume that coincides with at and consider the following iterative scheme for(1.1)-(1.3):
with the initial condition
for and the Neumann boundary condition. Denote
Convergence problems occur in and the Sobolev norm . Our attempt to obtain the following relation for theincrements , , :
was unsuccessful as it is difficult to estimate the following component:
This example of iterations shows that strongly coupled systems cause seriousproblems with their approximation. We think that the ternary system and suitableapproximations to it will be somehow expressed in an abstract way, based on aConti-Opial type theorem, like in [13].
In order to illustrate fast convergence of Newton’s iterations we providenumerical examples with , , , and , being sample piecewise polynomial functions takingvalues in . We check the differences and for . Our computer programs are performed by implicitfinite difference methods with steps ; see Table 1 (directiterations), Table 2 (Newton’s iterations).
Appendix
Lemma A.1 Assume that
Thenfor, whereand.
Proof We have
for and . We claim that
It suffices to take
□
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Acknowledgements
This work was supported by the National Science Center (Poland) decision no.DEC-2011/02/A/ST8/00280.
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Leszczyński, H., Wrzosek, M. Iterative methods for ternary diffusions. Bound Value Probl 2014, 87 (2014). https://doi.org/10.1186/1687-2770-2014-87
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DOI: https://doi.org/10.1186/1687-2770-2014-87