Novel approaches to multiscale modelling in materials science

Abstract

Computational modelling techniques are now widely employed in materials science, due to recent advances in computing power and simulation methodologies, since they can enable rapid testing of theoretical predictions or understanding of complex experimental data at relatively low cost. However, many problems at the leading edge of materials science involve collective phenomena that occur over a range of time and length scales which are intrinsically difficult to capture in a single simulation. This review summarises some of the latest developments in multiscale modelling techniques over the past decade, as applied to selected problems in materials science and engineering, thereby motivating the reader to explore how such techniques might be applied in their own area of specialty. Methods for accelerating molecular dynamics by enhancement of kinetic barrier crossing, such as hyperdynamics and metadynamics, are discussed alongside mesoscale simulation techniques, such as dissipative particle dynamics or adaptive coarse graining, for enabling larger and longer simulations. The applications are mainly focused on simulations of microstructure and mechanical properties, and examples of surface diffusion in metals, radiation damage in ceramics, strengthening of nanocrystalline metals and alloys, crack propagation in brittle solids, polymer chain relaxation in nanocomposites and the control of nucleation in biomimetic materials are discussed.

Keywords:

• Multiscale computer simulation
• Materials modelling
• Molecular dynamics
• Monte Carlo
• Finite element analysis
• Hierarchical/hybrid models
• Density functional theory
• Review

The author would like to acknowledge the contributions of Dr Dmytro Antypov for his critical reading of the manuscript and help in generating Figs. 4 and 9, Dr Art Voter and Dr Danny Perez for their comments on accelerated dynamics methods and for supplying Figs. 6 and 7, and Dr Yue Han for generating the results shown in Fig. 9. He would also like to acknowledge research funding from the UK Engineering and Physics Sciences Research Council (EPSRC), which supported parts of the work reviewed in this article.

This review is dedicated to the memory of Professor Marshall Stoneham, FRS, whose work in stimulating support for materials modelling contributed much to the research described herein.