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Ab Initio‐Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys
Author(s) -
Hickel Tilmann,
Uijttewaal Matthé,
AlZubi Ali,
Dutta Biswanath,
Grabowski Blazej,
Neugebauer Jörg
Publication year - 2012
Publication title -
advanced engineering materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.938
H-Index - 114
eISSN - 1527-2648
pISSN - 1438-1656
DOI - 10.1002/adem.201200092
Subject(s) - materials science , shape memory alloy , alloy , phonon , ab initio , magnetic shape memory alloy , condensed matter physics , density functional theory , phase diagram , work (physics) , statistical physics , thermodynamics , phase (matter) , magnetic field , metallurgy , magnetic domain , physics , quantum mechanics , magnetization
Abstract An ultimate goal of material scientists is the prediction of the thermodynamics of tailored materials solely based on first principles methods. The present work reviews recent methodological developments and advancements providing thereby an up‐to‐date basis for such an approach. Key ideas and the performance of these methods are discussed with respect to the Heusler alloy Ni–Mn–Ga – a prototype magnetic shape‐memory alloy of great technological interest for various applications. Ni–Mn–Ga shows an interesting and complex sequence of phase transitions, rendering it a significant theoretical challenge for any first principles approach. The primary goal of this investigation is to determine the composition dependence of the martensitic transition temperature in these alloys. Quasiharmonic phonons and the magnetic exchange interactions as well as the delicate interplay of vibrational and magnetic excitations are taken into account employing density functional theory.