LEADER 04543nam 22006855 450 001 9910879597603321 005 20250808093235.0 010 $a3-031-62021-6 024 7 $a10.1007/978-3-031-62021-8 035 $a(MiAaPQ)EBC31599013 035 $a(Au-PeEL)EBL31599013 035 $a(CKB)33987758600041 035 $a(DE-He213)978-3-031-62021-8 035 $a(EXLCZ)9933987758600041 100 $a20240812d2024 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aModelling Atomic Arrangements in Multicomponent Alloys $eA Perturbative, First-Principles-Based Approach /$fby Christopher D. Woodgate 205 $a1st ed. 2024. 210 1$aCham :$cSpringer Nature Switzerland :$cImprint: Springer,$d2024. 215 $a1 online resource (217 pages) 225 1 $aSpringer Series in Materials Science,$x2196-2812 ;$v346 311 08$a3-031-62020-8 327 $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 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. 330 $aThis book provides a comprehensive overview of a computationally efficient approach for modelling the phase behaviour of multicomponent alloys from first principles, describing both short- and long-range atomic ordering tendencies. The study of multicomponent alloy systems, which combine three or more base elements in near-equal ratios, has garnered significant attention in materials science due to the potential for the creation of novel materials with superior properties for a variety of applications. High-entropy alloys, which contain four or more base elements, have emerged as a particularly fascinating subset of these systems, demonstrating extraordinary strength and fracture resistance, among other desirable properties. The book presents a novel modelling approach for studying the phase behaviour of these systems, which is based on a perturbative analysis of the internal energy of the disordered alloy as evaluated within the Korringa?Kohn?Rostoker (KKR) formulation of density functional theory (DFT), using the coherent potential approximation (CPA) to average over chemical disorder. Application of a Landau-type theory to an approximate form of the Gibbs free energy enables direct inference of chemical disorder/order transitions. In addition, the perturbative analysis facilitates extraction of atom-atom effective pair interactions for further atomistic simulations. The connection between the arrangement of atoms in a material and its magnetic properties is also studied. By outlining and applying the proposed modelling techniques to several systems of interest, this book serves as a valuable resource for materials scientists, physicists, and chemists alike, seeking to understand and develop new alloy systems with enhanced materials properties. 410 0$aSpringer Series in Materials Science,$x2196-2812 ;$v346 606 $aMathematical physics 606 $aComputer simulation 606 $aMaterials science$xData processing 606 $aMetals 606 $aMolecular dynamics 606 $aDensity functionals 606 $aComputational Physics and Simulations 606 $aComputational Materials Science 606 $aMetals and Alloys 606 $aMolecular Dynamics 606 $aDensity Functional Theory 615 0$aMathematical physics. 615 0$aComputer simulation. 615 0$aMaterials science$xData processing. 615 0$aMetals. 615 0$aMolecular dynamics. 615 0$aDensity functionals. 615 14$aComputational Physics and Simulations. 615 24$aComputational Materials Science. 615 24$aMetals and Alloys. 615 24$aMolecular Dynamics. 615 24$aDensity Functional Theory. 676 $a530.10285 700 $aWoodgate$b Christopher D$01765313 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910879597603321 996 $aModelling Atomic Arrangements in Multicomponent Alloys$94206714 997 $aUNINA