Modern Developments in Multiphysics Materials Simulations

Abstract

AbstractThe rapid advance of theoretical/numerical methods coupled with the gain in computational power has opened in the past few years a novel route to perform complex materials simulations, with hitherto not achievable accuracy and predictive power. Specifically the combination of atomistic and fully parameter‐free ab initio methods with concepts of mesoscopic/macroscopic approaches such as thermo‐dynamics, kinetics, statistical or continuum mechanics, has allowed researchers to take into account the hierarchical character of realistic materials. Recent results have proved extremely successful in many areas of metal physics, semiconductor technology, thin film growth, novel magnetic layers etc.To provide a forum for internationally leading top experts working in the field of multiscale modeling, and to discuss recent developments of multiscale/multiphysics simulations, an interdisciplinary “Symposium Modern Developments in Multiphysics Materials Simulations” (SYMS) was organized at the Spring 2008 Meeting of the German Physical Society (DPG) in Berlin. This meeting was a joint symposium of three sections within the DPG – “Surface Science”, “Metal Physics” and “Semiconductor Physics” and consisted of two parts: A symposium of invited speakers and a session with contributed talks and posters. In both sessions the wide range of materials science questions that can be nowadays addressed by multiscale approaches was impressively demonstrated.Topics presented at the meeting covered a range of as diverse topics, including hydrogen storage, catalysis, solidification processes, molecular systems, tailoring alloys, engineering materials, and materials synthesis.A number of these contributions are published in this issue of pss as regular articles. Similar to the meeting, the topics cover a wide range of recent developments and demonstrate the versatility of modern multiscale approaches in addressing complex materials science topics. They range from the application of neural networks to predict ground state crystalline phases, of combining DFT with kMC to study epitaxial growth of semiconductors, to the application of ab initio techniques with mechanical engineering concepts to jump scales directly from the atomistic to the macroscopic scale. As organizers we thank pss for providing a forum to present these papers. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)