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

被引:7
作者
Fortunato, Nuno M. [1 ,2 ]
Li, Xiaoqing [3 ]
Scho''necker, Stephan [3 ]
Xie, Ruiwen [1 ]
Taubel, Andreas [1 ]
Scheibel, Franziska [1 ]
Opahle, Ingo [1 ]
Gutfleisch, Oliver [1 ]
Zhang, Hongbin [1 ]
机构
[1] Tech Univ Darmstadt, Inst Mat Sci, D-64287 Darmstadt, Germany
[2] Univ Aveiro, Aveiro Inst Mat, Dept Chem, CICECO, Aveiro, Portugal
[3] KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
基金
欧洲研究理事会;
关键词
TOTAL-ENERGY CALCULATIONS; PLANE-WAVE; MARTENSITIC-TRANSFORMATION; NI; CO; TRANSITION;
D O I
10.1021/acs.chemmater.4c00345
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Due to their versatile composition and customizable properties, A2BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of all-d-metal Heusler alloys with improved mechanical properties compared to those containing main group elements presents an opportunity to engineer Heusler alloys for energy-related applications. Using high-throughput density-functional theory calculations, we screened magnetic all-d-metal Heusler compounds and identified 686 (meta)stable compounds. Our detailed analysis revealed that the inverse Heusler structure is preferred when the electronegativity difference between the A and B/C atoms is small, contrary to conventional Heusler alloys. Additionally, our calculations of Pugh ratios and Cauchy pressures demonstrated that ductile and metallic bonding are widespread in all-d-metal Heuslers, supporting their enhanced mechanical behavior. We identified 49 compounds with a double-well energy surface based on Bain path calculations and magnetic ground states, indicating their potential as candidates for magnetocaloric and shape memory applications. Furthermore, by calculating the free energies, we propose that 11 compounds exhibit structural phase transitions and suggest isostructural substitutions to enhance the magnetocaloric effect.
引用
收藏
页码:6765 / 6776
页数:12
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