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Materials Research
by Means of Multiscale Computer Simulation

Toms Daz de la Rubia and Vasily V. Bulatov, Guest Editors

Predicting the properties and performance of materials is central to the success of major industries producing a vast range of consumer goods and to research programs at laboratories and universities around the world. For many years, scientists have longed to have computer simulations that predict the behavior of materials and track the evolution of their microstructures from the atomic to the engineering scales. Until recently, such simulations had been little more than an elusive goal. In recent years, the advent of ever more powerful, massively parallel computers, coupled with spectacular advances in the theoretical framework that describes materials, has enabled the development of new concepts and algorithms for the computational modeling of materials. As the field of computational materials science develops and matures, the notion is taking hold in the community that modeling efforts should be an integral part of interdisciplinary materials research and must include experimental validation. In multiscale modeling, the goal is to predict the performance and behavior of complex materials across all relevant length and time scales, starting from fundamental physical principles and experimental data. The challenge is tremendous. At the atomic (nanometer) scale, electrons govern the interactions among atoms in a solid, and therefore quantum mechanical descriptions are required to characterize the collective behavior of atoms in a material. However, at the engineering scale, forces arising from macroscopic stresses and/or temperature gradients may be the controlling elements of materials performance. At scales in between, defects such as dislocations control mechanical behavior on the microscale (tens of micrometers), while large collections of such defects, including grain boundaries and other microstructural elements, govern mesoscopic properties (hundreds of micrometers). The net outcome of these interactions can be described as a constitutive law that ultimately governs continuum behavior on the macroscale (centimeters). Conceptually, two different types of multiscale simulations have been considered. One of them attempts to piece together a hierarchy of computational approaches in which larger-scale models use coarsegrained representations of the material and its microstructure while using the data obtained in more detailed, smaller-scale models as a material-defining input. Such parameter-passing, sequential modeling approaches have proven effective, especially when material behavior can be parsed into several scales, each with its own distinct characteristics. Another type of multiscale simulation attempts to link several computational approaches together in a combined model in which different scales of material behavior are considered concurrently and communicate using some sort of handshaking procedure. Specific choice and implementation of either se-

quential or concurrent multiscale approaches depend on the task at hand. In this issue of MRS Bulletin, we have brought together a collection of articles that illustrates the current status of the field. Presented are representative examples of materials modeling that both drive and benefit from the application of various multiscale methodologies. Because of the tremendous increase in activity in recent years, this is by no means a comprehensive review, but rather a representative vignette. Multiscale modeling is reaching a degree of maturity illustrated by the strong implications for industrial applications in these articles. The goal of this issue is to inform the community of materials scientists of recent advances and to discuss where the challenges lie in the future. The article by Odette et al. tackles radiation damage in reactor steels, a wellestablished but very challenging and inherently multiscale problem. The article clearly illustrates the need for (and the power of) coupling together experiments and computations to solve real-world problems. The success in the last few years in addressing these complex damage issues from the atomistic to the continuum scales has been dramatic. A combination of molecular-dynamics, kinetic Monte Carlo, and continuum mechanics approaches allows the authors to describe defect production in displacement cascades, defect diffusion, and the effect of the modified microstructure on mechanical properties. Another article that demonstrates the power of coupled experiments and computations is the one by Baumann et al. As the semiconductor industry moves to ever-smaller features in transistors, manufacturing the back-end lines that interconnect all of these transistors in an integrated circuit becomes a tremendous challenge. The simulations described in Baumanns article couple atomistic studies of diffusion and film growth with continuum mathematical descriptions of advancing fronts to demonstrate that a predictive capability for modeling aluminum metallization has been developed. This achievement would not have been possible without clever and definitive experiments that both challenge and guide the model development. Describing the complex behavior of realistic densities of interacting dislocations during plastic deformation has been a beckoning yet elusive goal for the materials community. In recent years, increased computing power, combined with our enhanced knowledge of the atomistic nature of dislocation core structure and motion, has enabled the development of threedimensional dislocation-dynamics models



Materials Research by Means of Multiscale Computer Simulation

of single-crystal plasticity. The article by Bulatov et al. describes recent progress in this field and discusses the challenges for future work. The article by Chen et al. charts a road map toward predictive modeling of microstructure and its evolution in multicomponent industrial alloys. The authors discuss several promising approaches to modeling alloy microstructure and outline possible ways of connecting them into a predictive multiscale framework within the parameter-passing paradigm. Following the proposed route, simulations presented in this article demonstrate a remarkable agreement with experimental data on the morphology of precipitate phases in Al-Cu alloys. The authors argue that, similar to the CALPHAD (calculated phase diagram) approach, it is possible to develop a practical methodology for microstructural modeling of multicomponent alloys based on phase-field computations. In this scheme, first-principles (nanoscale) calculations can play an increasingly important role by filling the gaps in the thermodynamics and kinetics databases, especially for metastable phases where experimental data are difficult to obtain. The article by Kremer and Mller-Plathe starts with a brief introduction on the science of very long (macromolecular) polymers, which exhibit properties and behaviors approaching those of biomolecular systems. Predictive simulations of macromolecules face several fascinating and difficult challenges, including the incredible span of length and time scales inherent in polymer behavior. The approach described in this article involves sequential coarse-graining from microscale (atoms) to mesoscale (molecular groups) to macroscale (whole chains). The authors follow a parameter-passing strategy in which the effective free-energy terms for the coarsegrained model are obtained by statistical averaging of fast degrees of freedom within the more detailed model. This idea is successfully used to map an atomistic model of polycarbonate polymers onto a mesoscale description of polymer chains. The resulting prediction of the viscosity variations with molecular weight is in close agreement with experimental data. Further coarse-graining enables efficient

modeling of phase separation in polymer melts containing two types of polymer molecules. Here, chains are replaced with semi-penetrable fuzzy particles, each characterized by its mass tensor. The authors outline a strategy for further development to improve the links between different levels of description and to retain the chemical and structural specificity of the polymer chains. Fracture simulations present another set of interesting challenges. Chief among them is a close interaction between different length scales involved in fracture. Fundamentally, crack propagation proceeds through breaking interatomic bonds at the crack tip. At the same time, the force driving crack propagation is a complex function of external stress, specimen geometry, and material microstructure. All of these aspects are so tightly entangled that it is difficult to parse the system into several distinct scales. Needleman and Van der Giessen discuss a host of issues that are fundamental to the development of predictive methodologies for fracture modeling. One of the more pressing needs is an understanding of the role of dislocations and plasticity in fracture. As an illustrative example, the authors discuss the effects of irreversible buildup of dislocation microstructure and its interaction with a crack growing in fatigue. A promising new approach to concurrent multiscale modeling is described by Ortiz et al. It is based on the idea of an atomisticcontinuum handshake arranged in such a way that atomistic details of material microstructure are resolved only where necessary, for example, in highly distorted regions in the cores of crystal defects. The rest of the material is treated as a continuum within a finite element framework. Through the use of adaptive mesh refinement, the interaction between the atomistic and continuum descriptions is organized in an entirely seamless fashion. In this way, the number of degrees of freedom to be considered is reduced by many orders of magnitude. As an example, the authors discuss an application of the quasi-continuum (QC) approach to nanoindentation simulations. The continuum boundary value problem is solved on the micrometer scale, while si-

multaneously the atomistic details of dislocation nucleation under the indenter are fully resolved on the nanometer scale. The authors conclude that the QC approach is an exciting new venue for the development of computationally efficient continuum models with microstructural content. As the field moves forward, it is essential for the experimental community of researchers to be fully aware and cognizant of the possibilities and limitations of computational materials science. We hope that the combination of this issue with other resources1 will enable students and professionals carrying out experiments to learn more about the tools used in simulations and to develop a better appreciation for and understanding of the power and limitations of computational materials science. It is through close interactions and collaborations among experimentalists, theorists, and computational scientists that materials research will move forward in the future.

1. In conjunction with the appearance of this issue, the Materials Research Society will be hosting a symposium on computational materials science focused on multiscale modeling at the 2001 MRS Spring Meeting in San Francisco (Symposium AA: Advances in Materials Theory and ModelingBridging Over Multiple Length and Time Scales). Also at this meeting, MRS is planning a tutorial consisting of lectures on the fundamentals of simulations at the four length scales described here, followed by hands-on tutorials. Over the last few years, MRS has sponsored symposia on this topic that have resulted in several volumes with invited and contributed papers. For example, see Computational and Mathematical Models of Microstructural Evolution, edited by J.W. Bullard, L.-Q. Chen, R.K. Kalia, and A.M. Stoneham (Mater. Res. Soc. Symp. Proc. 529, Warrendale, PA, 1998); Multiscale Modeling of Materials, edited by V.V. Bulatov, T. Diaz de la Rubia, R. Phillips, E. Kaxiras, and N. Ghoniem (Mater. Res. Soc. Symp. Proc. 538, Warrendale, PA, 1999); Multiscale Phenomena in MaterialsExperiments and Modeling, edited by I.M. Robertson, D.H. Lassila, B. Devincre, and R. Phillips (Mater. Res. Soc. Symp. Proc. 578, Warrendale, PA, 2000); and Multiscale Modeling of Materials2000, edited by L.P. Kubin, J.L. Bassani, K. Cho, H. Gao, and R.L.B. Selinger (Mater. Res. Soc. Symp. Proc. 653, Warrendale, PA, 2001) to be published. s


APRIL 2001
Theme topic: Microelectromechanical Systems (MEMS) Technologies and Applications Guest Editors: David J. Bishop (Lucent Technologies, Bell Labs), Arthur H. Heuer (Case Western Reserve University), and David Williams (Sandia National Laboratories)

MAY 2001
Theme: Hybrid Organic-Inorganic Materials Guest Editor: Doug Loy (Sandia National Laboratories)

JUNE 2001
Theme: High-Thermal-Conductivity Materials Guest Editors: Koji Watari (National Industrial Research Institute of Nagoya) and Subhash L. Shinde (IBM Microelectronics)