Ab-initio First Principle Modeling of Structural and Magnetic Phase Transformations in Co-Ni-Al Based Shape Memory Alloys

• Main Author: Thawabi, Hassan S
• Other Authors: Arroyave, Raymundo
• Format: Others
• Language: en
• Published: 2013
• Subjects: Ab initio; First principles; DFT; electronic structure; phase transformations; Co-Ni-Al; Co-Ni-Ga
• Online Access: http://hdl.handle.net/1969.1/149454

Ferromagnetic shape memory alloys FSMAs have diverse application, especially in the aerospace and bio-medical industries. They are a class of active and smart materials exhibiting strains under the influence of an applied magnetic field. These magnetic properties are mainly attributed to the martensitic structural phase trans- formation these material experience in response to temperature variation. Co-Ni-Al based alloys are one of the most promising ferromagnetic shape memory alloy FSMA that has been put recently under extensive study by researchers. They have shown extensive and promising features specifically those related to self-actuation. The effect of valence electron concentration and magnetic properties of Co-Ni-Al based ferromagnetic shape memory alloys on the martensitic transformations were analyzed utilizing Ab-initio first principle calculations. The variations of martensite start temperatures (Ms) and magnetic properties of a number of stoichiometric and mnon-stoichiometric Co-Ni-Al ferromagnetic shape memory alloys (FSMA’s) with B2 austenite structure were studied and analyzed as a function of composition and lattice site ordering and site preference. A major conclusion of this thesis suggests that the magnetic valence number (Zm) should be considered in conjunction to the e/a ratio if the composition profile of the Ms is to be determined. Both Monte-Carlo and Ab-initio simulations were implemented to obtain the magnetic Heisenberg’s exchange coupling parameters (J m) and model the magnetic transformations in stoichiometric Co2NiAl FSMAs. Two different cubic structures, ordered and disordered were compared to their tetragonal distortions martensitic phases and their Curie temperature (TC ) were obtained from the Monte-Carlo magnetic susceptibility temperature profile.