First-principles calculations of Ni-(Co)-Mn-Cu-Ti all-d-metal Heusler alloy on martensitic transformation, mechanical and magnetic properties

High-Throughput Screening of All-d-Metal Heusler Alloys for Magnetocaloric Applications

“…For comparison, Co 2 MnX Heuslers with main group elements, which have been explored for spintronics applications, showcase Pugh ratios ranging from 1.96 to 2.46, 71 with their all- d -metal counterparts not showing enhanced ductile behavior, with ratios between 2.22 and 2.63. Huaxin et al 28 remarked that partial replacement of Cu for Ti in Ni–Co–Mn–Ti results in a lower B/G ratio, in keeping with the lower value, we find for Ni 2 MnCu of 3.5. Theoretical studies have sought to explain ductility in these compounds by assigning metallic character to the bonding based on Electron Localization Function.…”

“…Density functional theory (DFT) calculations have been used to shed light on the structural, mechanical, and electronic behavior of all- d -metal Heuslers. Such as the magneto-structural transition and mechanical properties of Co–Ni–Mn–Ti, including under different doping elements such as Fe, Cu, and interstitial boron. − The possibility of martensitic transitions were discussed for several families of compounds including TM 2 MnTi (TM = Pd, Pt, Ag, Au, Cu, and Ni), TM 2– x Mn 1+ x V (TM = Pd, Ni, Pt, Ag, Au, Ir, and Co; x = 1,0), 32 and Zn 2 MnTM (TM = Ru, Rh, Pd, Os, and Ir); however, thermodynamic stability was not provided. Notably, Li et al discussed the mechanical and electronic properties of the Ni 2 MnTM (TM = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, and W) family, remarking that early elements favor the conventional Heusler structure .…”