東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Modelling atomic arrangements in mul...

Woodgate, Christopher D.

Linked to FindBook

Google Book

Amazon

博客來

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

Record Type:	Electronic resources : Monograph/item
Title/Author:	Modelling atomic arrangements in multicomponent alloys/ by Christopher D. Woodgate.
Reminder of title:	a perturbative, first-principles-based approach /
Author:	Woodgate, Christopher D.
Published:	Cham :Springer Nature Switzerland : : 2024.,
Description:	xx, 202 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer Nature eBook
Subject:	Alloys. -
Online resource:	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 ;v. 346..

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:

654175
Alloys.

LC Class. No.: TN690

Dewey Class. No.: 620.16

Modelling atomic arrangements in multicomponent alloys = a perturbative, first-principles-based approach /
LDR:02904nmm a22003375a 4500 001 2388554
003 DE-He213
005 20240905131735.0
006 m d
007 cr nn 008maaau
008 250916s2024 sz s 0 eng d
020 $a 9783031620218 $q (electronic bk.)
020 $a 9783031620201 $q (paper)
024 7 $a 10.1007/978-3-031-62021-8 $2 doi
035 $a 978-3-031-62021-8
040 $a GP $c GP
041 0 $a eng
050 4 $a TN690
072 7 $a PHU $2 bicssc
072 7 $a SCI040000 $2 bisacsh
072 7 $a PHU $2 thema
082 0 4 $a 620.16 $2 23
090 $a TN690 $b .W887 2024
100 1 $a Woodgate, Christopher D. $3 3753691
245 1 0 $a Modelling atomic arrangements in multicomponent alloys $h [electronic resource] : $b a perturbative, first-principles-based approach / $c by Christopher D. Woodgate.
260 $a Cham : $b Springer Nature Switzerland : $b Imprint: Springer, $c 2024.
300 $a xx, 202 p. : $b ill. (some col.), digital ; $c 24 cm.
347 $a text file $b PDF $2 rda
490 1 $a Springer series in materials science, $x 2196-2812 ; $v v. 346
520 $a 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.
650 0 $a Alloys. $3 654175
650 1 4 $a Computational Physics and Simulations. $3 3538874
650 2 4 $a Computational Materials Science. $3 3594455
650 2 4 $a Metals and Alloys. $3 3591895
650 2 4 $a Molecular Dynamics. $3 3597713
650 2 4 $a Density Functional Theory. $3 3629602
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer Nature eBook
830 0 $a Springer series in materials science ; $v v. 346. $3 3753692
856 4 0 $u https://doi.org/10.1007/978-3-031-62021-8
950 $a Physics and Astronomy (SpringerNature-11651)