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020 _a9783031620218
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024 7 _a10.1007/978-3-031-62021-8
_2doi
050 4 _aQC19.2-20.85
072 7 _aPHU
_2bicssc
072 7 _aSCI040000
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072 7 _aPHU
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100 1 _aWoodgate, Christopher D.
_eauthor.
_0(orcid)0000-0003-4876-5558
_1https://orcid.org/0000-0003-4876-5558
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_982237
245 1 0 _aModelling Atomic Arrangements in Multicomponent Alloys
_h[electronic resource] :
_bA Perturbative, First-Principles-Based Approach /
_cby Christopher D. Woodgate.
250 _a1st ed. 2024.
264 1 _aCham :
_bSpringer Nature Switzerland :
_bImprint: Springer,
_c2024.
300 _aXX, 202 p. 58 illus., 53 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringer Series in Materials Science,
_x2196-2812 ;
_v346
505 0 _aIntroduction -- 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 Ti𝒙NbMoTaW and Ti𝒙VNbMoTaW 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−𝒙Ga𝒙 (Galfenol) -- Summary, Conclusions, and Outlook.
520 _aThis 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 _aMathematical physics.
650 0 _aComputer simulation.
650 0 _aMaterials science
_xData processing.
_967985
650 0 _aMetals.
650 0 _aMolecular dynamics.
650 0 _aDensity functionals.
_967986
650 1 4 _aComputational Physics and Simulations.
_965564
650 2 4 _aComputational Materials Science.
_967987
650 2 4 _aMetals and Alloys.
650 2 4 _aMolecular Dynamics.
650 2 4 _aDensity Functional Theory.
_967988
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783031620201
776 0 8 _iPrinted edition:
_z9783031620225
776 0 8 _iPrinted edition:
_z9783031620232
830 0 _aSpringer Series in Materials Science,
_x2196-2812 ;
_v346
_917735
856 4 0 _uhttps://doi.org/10.1007/978-3-031-62021-8
912 _aZDB-2-PHA
912 _aZDB-2-SXP
999 _c62410
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