Challenges in Computational Materials Science

Raabe, Dierk

doi:10.1002/1521-4095(20020503)14:9<639::aid-adma639>3.0.co;2-7

Cited by 32 publications

(19 citation statements)

References 22 publications

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“…70 The finite-element method and molecular dynamics were to feed back jointly into solid mechanics as computational science advanced towards the close of the twentieth century. 71 …”

Section: G N Greavesmentioning

confidence: 99%

Poisson's ratio over two centuries: challenging hypotheses

2012

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This article explores Poisson's ratio, starting with the controversy concerning its magnitude and uniqueness in the context of the molecular and continuum hypotheses competing in the development of elasticity theory in the nineteenth century, moving on to its place in the development of materials science and engineering in the twentieth century, and concluding with its recent re-emergence as a universal metric for the mechanical performance of materials on any length scale. During these episodes France lost its scientific pre-eminence as paradigms switched from mathematical to observational, and accurate experiments became the prerequisite for scientific advance. The emergence of the engineering of metals followed, and subsequently the invention of composites-both somewhat separated from the discovery of quantum mechanics and crystallography, and illustrating the bifurcation of technology and science. Nowadays disciplines are reconnecting in the face of new scientific demands. During the past two centuries, though, the shape versus volume concept embedded in Poisson's ratio has remained invariant, but its application has exploded from its origins in describing the elastic response of solids and liquids, into areas such as materials with negative Poisson's ratio, brittleness, glass formation, and a re-evaluation of traditional materials. Moreover, the two contentious hypotheses have been reconciled in their complementarity within the hierarchical structure of materials and through computational modelling.

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“…70 The finite-element method and molecular dynamics were to feed back jointly into solid mechanics as computational science advanced towards the close of the twentieth century. 71 …”

Section: G N Greavesmentioning

confidence: 99%

Poisson's ratio over two centuries: challenging hypotheses

2012

Notes Rec.

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“…In order to highlight the inherent multiscale nature of polymer systems, two interesting cases from the literature are briefly outlined. Indeed, many other examples from various fields of polymer science can be found elsewhere [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 ]. We believe that the selected examples should suffice to serve the purpose as well as the brevity.…”

Section: Introductionmentioning

confidence: 99%

“…Although several review papers are available on the topic of multiscale simulations in materials [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 29 , 30 , 31 ], a comprehensive discussion of its various aspects in polymer science is still needed. Some reports approach the objective by introducing different case studies and never actually detailing various categories of multiscale methods, while some others focus only on a specific topic in multiscale simulations such as coarse-graining or concurrent simulations.…”

Section: Introductionmentioning

confidence: 99%

A Review of Multiscale Computational Methods in Polymeric Materials

2017

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Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.

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“…[34,36,48,55,[65][66][67] A classical approach for studying the nanomechanical behavior of polycrystalline alloys is the nanoindentation modeling with crystal plasticity. [55,[68][69][70] Other research studies inversely identify hardening properties such as hardening exponents by implementing artificial neural network. [53] In single crystals, the atomistic mechanisms of the anisotropic plasticity induced during nanoindentation tests are studied with molecular dynamics simulations.…”

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confidence: 99%

Nanomechanical Characterization of the Deformation Response of Orthotropic Ti–6Al–4V

et al. 2021

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The research interest in titanium alloys lies in the fact that their exceptional mechanical properties make them ideal for specific industrial applications, such as biomedical, aerospace, and military industries. [1][2][3] Despite its high cost, Ti-6Al-4V alloy is currently the most widely used titanium alloy, [4] combining good biocompatibility and corrosion resistance, [5][6][7][8][9][10] high strength, low weight, and ductility. [11][12][13][14][15][16] Several manufacturing processes among the aforementioned applications contemplate the implementation of material characterization procedures, either on pristine samples of the material or on previously manufactured parts. The most commonly applied experimental procedures to identify the macroscopic orthotropic elastoplastic properties of a material include monotonic tensile, [17,18] compression, [19,20] and shear [21,22] tests of material samples obtained from its orthogonal directions. The main limitations of these tests are the size of the specimens and their subsequent destruction,

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Challenges in Computational Materials Science

Cited by 32 publications

References 22 publications

Poisson's ratio over two centuries: challenging hypotheses

Poisson's ratio over two centuries: challenging hypotheses

A Review of Multiscale Computational Methods in Polymeric Materials

Nanomechanical Characterization of the Deformation Response of Orthotropic Ti–6Al–4V

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