Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

Modeling Materials: Continuum, Atomistic and Multiscale Techniques

This review presents the state of the art in strain and ripple-induced effects on the electronic and optical properties of graphene. It starts by providing the crystallographic description of mechanical deformations, as well as the diffraction pattern for different kinds of representative deformation fields. Then, the focus turns to the unique elastic properties of graphene, and to how strain is produced. Thereafter, various theoretical approaches used to study the electronic properties of strained graphene are examined, discussing the advantages of each. These approaches provide a platform to describe exotic properties, such as a fractal spectrum related with quasicrystals, a mixed Dirac-Schrodinger behavior, emergent gravity, topological insulator states, in molecular graphene and other 2D discrete lattices. The physical consequences of strain on the optical properties are reviewed next, with a focus on the Raman spectrum. At the same time, recent advances to tune the optical conductivity of graphene by strain engineering are given, which open new paths in device applications. Finally, a brief review of strain effects in multilayered graphene and other promising 2D materials like silicene and materials based on other group-IV elements, phosphorene, dichalcogenide- and monochalcogenide-monolayers is presented, with a brief discussion of interplays among strain, thermal effects, and illumination in the latter material family.

Electronic and optical properties of strained graphene and other strained 2D materials: a review.

Electronic and optical properties of strained graphene and other strained 2D materials: a review

https://physicstoday.scitation.org/doi/pdf/10.1063/PT.3.1609

Principles of Multiscale Modeling

Our starting point is a parameterized family of functionals (a ‘theory’) for which we are interested in approximating the global minima of the energy when one of these parameters goes to zero. The goal is to develop a set of increasingly accurate asymptotic variational models allowing one to deal with the cases when this parameter is ‘small’ but finite. Since Γ-convergence may be non-uniform within the ‘theory’, we pose a problem of finding a uniform approximation. To achieve this goal we propose a method based on rectifying the singular points in the parameter space by using a blow-up argument and then asymptotically matching the approximations around such points with the regular approximation away from them. We illustrate the main ideas with physically meaningful examples covering a broad set of subjects from homogenization and dimension reduction to fracture and phase transitions. In particular, we give considerable attention to the problem of transition from discrete to continuum when the internal and external scales are not well separated, and one has to deal with the so-called ‘size’ or ‘scale’ effects.

Asymptotic expansions by Γ-convergence

To relate continuum theories of elastic phenomena to typical atomic or molecular theories, one needs some way of correlating changes in positions of the entities in the latter with descriptions of deformation used in the former. For crystals, the most commonly used bridge used for this is the Cauchy—Born rule. In recent years, there has been a flurry of activity aimed at better understanding it and in trying to generalize it. I will describe and comment on important ideas that have been generated, point out some successes and failures of the rule and indicate kinds of applications that have motivated such work.

J.L. Ericksen

Papers

On the Cauchy—Born Rule: