Computation-Guided Design of Ni–Mn–Sn Ferromagnetic Shape Memory Alloy with Giant Magnetocaloric Effect and Excellent Mechanical Properties and High Working Temperature via Multielement Doping

Abstract

Ni–Mn–Sn ferromagnetic shape memory alloys (FSMAs) have promise for application in efficient solid-state refrigeration. However, the simultaneous achievement of giant magnetocaloric effect (MCE) and excellent mechanical properties and high working temperature in these materials is always the challenge. Computation-guided materials design techniques provide an efficient way to design and identify new magnetocaloric materials. Herein, a new strategy of multidoping is presented. First, we conduct a detailed and comprehensive first-principles study and predict that Ni–Mn–Sn FSMAs with co-doping 6.25 atom % Cu and 6.25–12.5 atom % Co can realize the multiobjective optimization of magnetocaloric material. Then, it is confirmed by experiment and we report on Ni40Co8Mn37Sn9Cu6 FSMA exhibiting a large magnetic entropy change (34.8 J/(kg K)) of a large value in the prevalent MCE materials at high temperature (∼344 K) and whose compression stress and strain (∼1072.0 MPa and ∼11.9%) are both the largest among Ni–Mn-based MCE materials. Notably, the effect of Co and Cu doping is not simply stacked because they play opposite roles in Curie temperature (T C) and martensitic transformation temperature (T M). So, achieving the balance of their effect to combine their merits in a very narrow window is the key step. This approach of multielement doping holds promise to be extended to other magnetocaloric materials to enhance their multiple properties simultaneously.

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

“…In this work, all first principle calculations were based on DFT [26,27]. The local density approximation (LDA) with the PWC function was selected to address the electron exchange and correlation.…”

Vickers micro-hardness variation during change in concentration of constituent elements in Ni50–xFexMn30Sn20–yIny, Heusler alloys

“…It was discovered via research on NiMnGa-Co-based Heusler alloys that the microstructure of the alloys may be determined by employing Marble's reagent as an etchant. Additionally, the Marble's reagent was used to analyse the principal makeup of numerous additional works including one in which the major composition of Heusler alloys was Ni-Mn-Sn [16][17][18][19][20][21][22][23].…”

Viable Materials with a Giant Magnetocaloric Effect

“…Ni-Mn-Ga alloys [169,213,253] contain expensive Ga. Mn-Fe-Ge [287], Mn-Ni-Ge [121] and Mn-Co-Ge [116,129,168,173,178,182] contain critical Ge [231]; these alloys can be doped with In [141], Si [159] and Fe [111,120,142]; Ge was successfully substituted by (Si,Al) [31]. Magnetic shape memory alloys [148,204] include Ni-Mn-In [167,175,192,261,283] doped with Co [136,172,241] and Si [122]; Ni-Mn-Sn [115,226]; NiMn-based B2 (Ni-Co)(Mn-Ti) [30], Ni-Co-Mn-Al films [189,190] [293], and metallic glasses [274]. Significant interest was devoted to the potentially viable LaFe 13−x Si x [137,200,284,288,290,292], doped with Co [249] and other additives [35], or partially hydrated [52][53]…”