First-Principles Approaches to Metals, Alloys, and Metallic Compounds

Dear Colleagues,

At the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases. Hence, fundamental theoretical progress has been made and is rapidly continuing in both physics and chemistry. From a more applied, engineering-like perspective, there is an urgent need for novel metallic structural materials, such as advanced steels, for future challenges arising in both mechanical and civil engineering as well as energy production and conversion. While it is clear that different microstructural features influence the macroscopic behavior, modern techniques for simulation and modeling of metals and intermetallic phases at the atomic scale may enormously accelerate and guide the entire development process. In particular, atomistic understanding is a key issue because it allows for the generation of (spin-dependent) structural models of crystalline phases and the calculation of enthalpies and other free energies as a function of pressure and temperature. In combination with evolutionary algorithms and advanced thermochemical and phase-field approaches, these methods provide a solid ground for a novel methodological approach to the physics, chemistry, and engineering of metals and metal-rich materials. Furthermore, fundamental insights obtained in this manner may be incorporated, either as input parameters or key assumptions, into larger scale models, whether purely theoretical or computational, rendering atomistic simulations essential for the development of multiscale approaches. Thus, this Special Issue focusing on first-principles approaches to metals, alloys, and metallic compounds tries to follow that train of thought, and it also aims at allowing for a wider perspective on metallic materials, to be studied by physicists, chemists and materials scientists, as well as engineers.

Prof. Dr. Richard Dronskowski
Guest Editor

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