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Modelling atomic arrangements in multicomponent alloys = a perturbative, first-principles-based approach /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Modelling atomic arrangements in multicomponent alloys/ by Christopher D. Woodgate.
其他題名:	a perturbative, first-principles-based approach /
作者:	Woodgate, Christopher D.
出版者:	Cham :Springer Nature Switzerland : : 2024.,
面頁冊數:	xx, 202 p. :ill. (some col.), digital ; : 24 cm.;
Contained By:	Springer Nature eBook
標題:	Density Functional Theory. -
電子資源:	https://doi.org/10.1007/978-3-031-62021-8
ISBN:	9783031620218

Modelling atomic arrangements in multicomponent alloys = a perturbative, first-principles-based approach /
Woodgate, Christopher D.

Modelling atomic arrangements in multicomponent alloysa perturbative, first-principles-based approach /[electronic resource] :by Christopher D. Woodgate. - Cham :Springer Nature Switzerland :2024. - xx, 202 p. :ill. (some col.), digital ;24 cm. - Springer series in materials science,v. 3462196-2812 ;. - Springer series in materials science ;106..

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.

ISBN: 9783031620218

Standard No.: 10.1007/978-3-031-62021-8doiSubjects--Topical Terms:

1391717
Density Functional Theory.

LC Class. No.: TN690

Dewey Class. No.: 620.16

Modelling atomic arrangements in multicomponent alloys = a perturbative, first-principles-based approach /
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