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Modelling and Simulation in Materials Science and Engineering

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To cite this article: Ellad B Tadmor and Ronald E Miller 2017 Modelling Simul. Mater. Sci. Eng. 25
071001 - Topical Review
Ronald E Miller and E B Tadmor

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Modelling and Simulation in Materials Science and Engineering
Modelling Simul. Mater. Sci. Eng. 25 (2017) 071001 (3pp) https://doi.org/10.1088/1361-651X/aa834f


Benchmarking, validation and

reproducibility of concurrent multiscale
methods are still needed
Ellad B Tadmor1 and Ronald E Miller2
Department of Aerospace Engineering and Mechanics, University of Minnesota,
Minneapolis, MN 55455, United States of America
Department of Mechanical and Aerospace Engineering, Carleton University, Ottawa,
Ontario K1S5B6, Canada

E-mail: tadmor@umn.edu

At the time that we decided to write our fourteen methods paper [1], concurrent multiscale
approaches, like QC [2], CADD [3] and others, had reached a certain level of maturity. There
were many groups that had techniques for coupling atomistic and continuum regions for the
purpose of solving larger problems with atomic-scale accuracy where it was needed, at least
for crystalline solids. Perhaps because it had reached this point, the zeitgeist of the day was
benchmarking. At conferences, the common sentiment was that as a community we needed
a way to compare methods, as well as to agree on some benchmark problems that could be
used for this purpose.
It became clear, however, that choosing such a benchmark and performing a comparison
would not be easy. Each group (ourselves included) developed methods that were in principle
very general but were in practice manifested in codes that were specic. Some only worked
with certain interatomic potentials, or for certain geometries, or some other limitation that
made choosing a common benchmark problem very difcult. So we decided to do it our-
selves. We were well positioned to implement as many methods of the day as we could in a
common code. At the time we were working on a book on multiscale modeling [4] and we
already had our own code that could run at least two of the methods (QC and CADD). We
therefore felt that implementing the rest would be fairly straightforward. As it turns outand
in hindsight we realize this is no surprisedoing so was no easy task. Understanding a
method in broad terms is not the same as understanding its details well enough to implement
it. As we worked through those details it became clear that help would be needed. We
contacted as many of the original authors as we could, and even visited some of them in
person, to get the details sorted out. Two long years after we started this straightforward
task, we were able to make the comparison.
We chose our benchmark problem, which itself was a nontrivial exercise (as explained in
the article [1]), but our intention was to let the community develop this idea. By freely
distributing the Multibench code in which all fourteen methods were implemented [5], we
hoped that others would extend the work, and study additional benchmark problems and new
multiscale methods. This would test our conclusions and rene our understanding of best
0965-0393/17/071001+03$33.00 2017 IOP Publishing Ltd Printed in the UK 1
Modelling Simul. Mater. Sci. Eng. 25 (2017) 071001 Viewpoint

practices for efcient, accurate multiscale models. Although the Multibench code was
downloaded many times, we could nd (as of this writing) only one group [6] that took us up
on this offer by extending our work to a dynamic fracture comparison. In that sense, our effort
was a failure.
However, as is often the case in science, the value of a contribution can be different from
the original intent. Looking over the literature, our paper seems to have resonated primarily as
a review article, and perhaps that makes sense. Because of the signicant effort we spent
understanding the various methods and the fact that we actually implemented them3, their
similarities and differences became apparent to us. We recognized that there are fundamen-
tally four choices one makes in developing a concurrent multiscale method: whether it is
energy- or force-based, the nature of the handshake region between atoms and continuum, the
way compatibility is imposed at the interface, and the choice of the continuum constitutive
model. Thus we dened an overall framework for atomistic-to-continuum coupling methods
of this type. Perhaps we can take some comfort that our paper, in the end, made a useful
contribution, even if it was not in a way that we either intended or expected.
In recent years, concurrent coupling methods remain a very active research area. As
atomistic models become more expensive in efforts to make them predictive, concurrent
multiscale models will continue to provide a way to ease the constraints of very short time
and length scales that challenge atomistic simulation. Concurrent models play a role in the
broader integrated computational materials engineering (ICME) paradigm [7], as a way to
extend the capabilities of atomistic and molecular simulation, and thereby allow atomic-scale
understanding to be brought to bear at larger scales. Continued development occurs in various
areas. A big effort has come from the eld of mathematics, where many groups are bringing
mathematical rigor to these methods, deriving rigorous error bounds and addressing questions
of convergence and stability [8]. Coupling to quantum mechanics at the atomic scale (instead
of empirical, classical potentials) is an active area of research [9] motivated by the extremely
small system sizes that can be studied with methods like density functional theory (DFT).
Finally, while the static coupling of atomistics to continua in crystalline systems is more or
less understood, the extension to nite temperature and dynamics is still very challenging, in
large part because the design objective for such efforts is difcult to pin down. Dynamics,
wave propagation, thermodynamic ensembles and the relationship between heat, stress and
atomic motion are just some of the considerations in dynamic multiscale efforts [4].
Eight years after our paper, we continue to believe that the eld of multiscale modeling
requires benchmarking, validation against experiment, and an ability to reproduce results. The
second of these, while still a great challenge, is becoming more and more realistic as
experiments probe ever smaller length and time scales and computational capabilities
improve. Round-robin studies comparing methods with each other and with experiments
were critical in improving the accuracy of computational uid dynamics codes for hypersonic
ight [10, 11], and more recently the Sandia Fracture Challenge tested the ability of com-
putational methods to predict fracture of metallic alloys [12]. Similar studies are needed to
validate our methods. The issue of reproducibility is also critical since this is a key foundation
of the scientic method. It is very difcult, even impossible, to reproduce someone elses
work without access to the codes they used. For this reason we support archiving and
standards efforts like the Open Knowledgebase of Interatomic Models (OpenKIM) project
[13] whose aim is to bring comparison and reproducibility to the eld of interatomic
potentials, and workow management efforts aimed at overall simulation reproducibility such
The implementation was critical, since in some cases the presentation of a method in the literature and its practical
implementation are quite distinct.

Modelling Simul. Mater. Sci. Eng. 25 (2017) 071001 Viewpoint

as AiiDA [14]. Without steps forward in method comparison, validation and reproducibility,
condence in the predictive capabilities of multiscale techniques (and by association, their
underlying atomistic models) will never reach the level where they can make a real
contribution to new materials science knowledge.


[1] Miller R E and Tadmor E B 2009 A unied framework and performance benchmark of fourteen
multiscale atomistic/continuum coupling methods Modelling Simul. Mater. Sci. Eng. 17
[2] Tadmor E B, Ortiz M and Phillips R 1996 Quasicontinuum analysis of defects in solids Phil. Mag.
A 73 152963
[3] Shilkrot L E, Miller R E and Curtin W A 2002 Coupled atomistic and discrete dislocation
plasticity Phys. Rev. Lett. 89 025501
[4] Tadmor E B and Miller R E 2011 Modeling Materials: Continuum, Atomistic and Multiscale
Techniques (Cambridge: Cambridge University Press) (http://modelingmaterials.org)
[5] Miller R E and Tadmor E B 2009 Multiscale benchmark code, multibench www.qcmethod.org
[6] Iacobellis V and Behdinan K 2013 Comparison of concurrent multiscale methods in the
application of fracture in nickel J. Appl. Mech. 80 051003
[7] Arnold S M and Wong T T 2011 Models, Databases, and Simulation Tools needed for the
Realization of Integrated Computational Materials Engineering (Materials Park, OH: ASM
[8] Luskin M and Ortner C 2013 Atomistic-to-continuum coupling Acta Numer. 22 397508
[9] Bernstein N, Kermode J R and Csanyi G 2009 Hybrid atomistic simulation methods for materials
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[10] Holden M S and Wadhams T P 2001 Code validation study of laminar shock/boundary layer and
shock/shock interactions in hypersonic ow: A. Experimental measurements AIAA Paper
[11] Harvey J K, Holden M S and Wadhams T P 2001 Code validation study of laminar shock
/boundary layer and shock/shock interactions in hypersonic ow: B. Comparison with Navier
Stokes and DSMC solutions AIAA Paper 2001-1031
[12] Boyce B L et al 2014 The sandia fracture challenge: blind round robin predictions of ductile
tearing Int. J. Fract. 186 568
[13] Tadmor E B, Elliott R S, Sethna J P, Miller R E and Becker C A 2011 The potential of atomistic
simulations and the knowledgebase of interatomic models JOM 63 17
[14] Pizzi G, Cepellotti A, Sabatini R, Marzari N and Kozinsky B 2016 AiiDA: automated interactive
infrastructure and database for computational science Comput. Mater. Sci. 111 21830