Frontiers in materials modelling and design

Fifteen years into the journey of Computational Materials Science and Materials Modelling and Design, it’s clear that the adoption of computational methods in material design has not progressed as swiftly as anticipated. This slow pace can be attributed to the multifaceted nature of materials properties, which span electronic, thermal, mechanical, chemical, and electro-chemical domains. Each property is influenced by specific phenomena occurring at various scales, from subatomic to macroscopic levels, with energy ranges varying significantly from fractions of an electron volt to several joules. The inherent complexity of materials poses challenges; while models for individual phenomena have advanced, integrating them into a cohesive program that accounts for their interactions remains daunting. Notably, significant strides have been made in predicting phase stability and phase diagrams, as well as understanding steel embrittlement due to metalloids. The initial sections of the text delve into the theoretical principles that underpin materials modeling and simulations, demonstrating their application to these critical issues. Additionally, there is growing enthusiasm for designing new materials, particularly through the exploration of nanoparticles and clusters.