Numerical modeling and simulation in material Science - principles and applications

Numerical modeling and simulation have become indispensable in all areas of science and technology, both at academic and industrial levels. Thanks to constant advances in computing resources, numerical modeling/simulation has become increasingly important in recent years in fields as varied as physics, chemistry and biology, but also for human systems, such as economics and the social sciences. In the particular case of materials science, which will be the focus of this document, new digital tools have been developed to meet the growing needs of research and industry.

These numerical tools, initially developed as an aid to understanding phenomena, have now matured and gradually become predictive tools. Nowadays, numerical modelling and simulation can be used to carry out experiments at lower cost, or even experiments that would otherwise be impossible.

The aim of this document is to describe the main numerical simulation techniques currently used in materials science. The main simulation techniques, from the atomic to the macroscopic scale, are outlined, and each technique is illustrated by application examples. Some of the topics covered, such as multiscale simulation, are still at the development stage but are the subject of ongoing developments.