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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.
Inhaltsverzeichnis
Introduction.- Statistical Physics of Multicomponent Alloys.- Electronic Structure Ab Initio.- Atomic Short-Range Order and Phase Stability of the Refractory High-Entropy Alloys.- Multiphase Behaviour in the Ti NbMoTaW and Ti VNbMoTaW High-Entropy Alloys.- Phase Stability of the Cantor-Wu Medium- and High-Entropy Alloys.- A Cautionary Tale: Treatment of the Magnetic State in the Cantor-Wu Alloys.- Compositional Order and Subsequent Magnetostriction in Fe1- Ga (Galfenol).- Summary, Conclusions, and Outlook.
Über den Autor / die Autorin
Christopher D. Woodgate is a theoretical physicist with a joint-honours degree in Mathematics and Physics from the University of Warwick. After completing his undergraduate studies, he pursued a PhD in theoretical physics at the same institution, under the supervision of Prof. Julie B. Staunton. His doctoral research focused on the physics of alloys and permanent magnets, and involved a blend of theory and computation, utilizing a range of techniques in computational materials modelling. He carried out his research as part of the UK EPSRC-funded Centre for Doctoral Training in Modelling of Heterogeneous Systems, which exposed him to a diverse range of computational materials modelling techniques.
Outside of his research, he enjoys pursuing two hobbies: the sport of archery and the ringing of church bells. He has been practising archery since the age of 11, has been competing in the sport for over a decade, and also holds an Archery GB Level 2 coaching qualification. He took up bell ringing while studying as an undergraduate at Warwick and is now a member of the Association of Ringing Teachers.
