Claude Le Bris

Inserting the atomic scale in computational materials science: state of the art and challenges

Abstract: We shall illustrate the growing importance of the atomic scale in computational material science, by considering some examples of methods dealing jointly with the macroscopic scale and this finer atomic scale. The examples will be taken both from fluid mechanics (micro-macro simulations of fluids with microstructures), and from solid mechanics (quasi continuum methods, homogenization, molecular dynamics for material science...). We shall review both the mathematical aspects and the numerical ones. Some motivations coming from the industry will be mentioned.

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