A first-principle assisted framework for designing high elastocaloric Ni–Mn-based magnetic shape memory alloy. (20th January 2023)

• Record Type: Journal Article
• Authors: Huang, Xiao-Ming; Zhao, Ying; Yan, Hai-Le; Tang, Shuai; Yang, Yiqiao; Jia, Nan; Yang, Bo; Li, Zongbin; Zhang, Yudong; Esling, Claude; Zhao, Xiang; Zuo, Liang
• Is Part Of: Journal of materials science & technology. Volume 134(2023)
• Page Start: 151
• Page End: 162
• Publication Date: 2023-01-20
• Subjects: Magnetic shape memory alloy -- Elastocaloric effect -- First-principles calculation -- Martensitic transformation -- Volume change ratio; Metals -- Periodicals; Materials science -- Periodicals; Materials science; Metals; Periodicals; 620.1105
• DOI: 10.1016/j.jmst.2022.06.041
• Languages: English
• ISSNs: 1005-0302

Abstract

Highlights: An efficient first-principle-based computational method to predict ΔV/V 0 is proposed The substitution of Ga for In is beneficial to increase ΔV/V 0 and ∆Svib The substitution of Cu for Mn is beneficial to reduce ∆ M and ∆Smag A large transformation entropy change is obtained of the proposed alloy The studied alloy exhibits excellent elastocaloric properties at room temperature Abstract: A large adiabatic temperature change (∆ T ad ) is a prerequisite for the application of elastocaloric refrigeration. Theoretically, a large volume change ratio ( ∆V/V 0 ) during martensitic transformation is favorable to enhance ∆ T ad . However, the design or prediction of ∆V/V 0 in experiments is a complex task because the structure of martensite changes simultaneously when the lattice parameter of austenite is tuned by modifying chemical composition. So far, the solid strategy to tailor ∆V/V 0 is still urgently desirable. In this work, a first-principles-based method was proposed to estimate ΔV/V 0 for Ni–Mn-based alloys. With this method, the substitution of Ga for In is found to be an effective method to increase the value of ΔV/V 0 for Ni–Mn–In alloys. Combined with the strategies of reducing the negative contribution of magnetic entropy change (via the substitution of Cu for Mn) and introducing strong crystallographic texture (through directional solidification), an outstanding elastocaloric prototype alloy of Ni50 (Mn28.5 Cu4.5 )(In14 Ga3 ) was fabricated experimentally. At room temperature, a huge ∆ T ad of -19 K and a large specific adiabatic temperature change of 67.8 K/GPa are obtained. The proposed first-principle-assisted framework opens up the possibility of efficiently tailoring ∆V/V 0 to promote the design of advanced elastocaloric refrigerants.