Probing Ferromagnetic Shape Memory Alloys in Pt-Based Heusler Compounds

Xiong Yang, Ying Wang, Mingrun Du, Wendi Zhang College of Science, Civil Aviation University of China, Tianjin 300300, China

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Using first-principles calculations based on density functional theory, we have investigated the structural, magnetic, electronic and mechanical properties of the Heusler alloys, Pt2YAs and Pt2YSb (Y is not yttrium, Y = Cr, Mn, Fe and Co). In the austenite phases, these alloys have a regular structure with a negative formation energy. The magnetic coupling between the transition metal atoms is ferromagnetic. All the compounds are found to be prone to transforming from austenite to martensite, on the basis of analyzing the energy, density of states and tetragonal shear modulus. Among the alloys, Pt2YAs and Pt2YSb (Y = Mn, Fe and Co) are predicted to have high martensitic transition temperatures which are not only above room temperature but much higher than that of the well-known Ni2MnGa material. All the Pt-based alloys are more ductile than Ni2MnGa.

DOI:10.12693/APhysPolA.139.8 topics: first-principles calculation, ferromagnetic shape memory alloy, martensitic phase transition, mechanical property