Modelling Atomic Arrangements in Multicomponent Alloys (eBook)

A Perturbative, First-Principles-Based Approach

Christopher D. Woodgate (Autor)

eBook Download: PDF

2024 | 2024
XX, 202 Seiten
Springer Nature Switzerland (Verlag)
978-3-031-62021-8 (ISBN)

Infos

This book provides a comprehensive overview of a computationally efficient approach for modelling the phase behaviour of multicomponent alloys from first principles, describing both short- and long-range atomic ordering tendencies. The study of multicomponent alloy systems, which combine three or more base elements in near-equal ratios, has garnered significant attention in materials science due to the potential for the creation of novel materials with superior properties for a variety of applications. High-entropy alloys, which contain four or more base elements, have emerged as a particularly fascinating subset of these systems, demonstrating extraordinary strength and fracture resistance, among other desirable properties. The book presents a novel modelling approach for studying the phase behaviour of these systems, which is based on a perturbative analysis of the internal energy of the disordered alloy as evaluated within the Korringa-Kohn-Rostoker (KKR) formulation of density functional theory (DFT), using the coherent potential approximation (CPA) to average over chemical disorder. Application of a Landau-type theory to an approximate form of the Gibbs free energy enables direct inference of chemical disorder/order transitions. In addition, the perturbative analysis facilitates extraction of atom-atom effective pair interactions for further atomistic simulations. The connection between the arrangement of atoms in a material and its magnetic properties is also studied. By outlining and applying the proposed modelling techniques to several systems of interest, this book serves as a valuable resource for materials scientists, physicists, and chemists alike, seeking to understand and develop new alloy systems with enhanced materials properties.

Produkt-Details

• Erscheint lt. Verlag: 11.8.2024
• Reihe/Serie: Springer Series in Materials Science
• Zusatzinfo: XX, 202 p. 58 illus., 53 illus. in color.
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Theoretische Physik
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Atomistic Modelling of High-Entropy Alloys • Computational Design of High-Entropy Alloys • High-entropy alloys • Materials Modelling • Order-Disorder Transition in Alloys • Permanent Magnets • Phase Behaviour of Multi-Component Alloys • Short-Range Order in Multicomponent Alloys • Sustainable Magnets
• ISBN-10: 3-031-62021-6 / 3031620216
• ISBN-13: 978-3-031-62021-8 / 9783031620218