Modelling Atomic Arrangements in Multicomponent Alloys

Modelling Atomic Arrangements in Multicomponent Alloys

A Perturbative, First-Principles-Based Approach

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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 particularl...