Metallic Bond Induces Soft Phonon Mode and Anharmonicity in Heusler Alloy.

Journal: Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Published Date: Jul 14, 2025

Abstract

The fruitful functional performances of metastable Heusler alloys originate from the martensitic transformation driven by the transverse acoustic soft phonon mode, regulated by anharmonicity. However, the origins of the soft mode and the anharmonicity in these alloys remain unclear. In this work, using ab-initio calculations combined with self-consistent phonon theory (SCPH) and compressed sensing techniques in machine learning, a link among chemical bonding, long-range interaction, soft mode, and anharmonicity is established using NiMnGa as a model system. The long-range interaction rooted in metallic bonding between spin-down d-orbitals of Ni─Ni induces phonon softening and significant anharmonicity. This finding offers new insights into the role of metallic bonding and long-range interactions in martensitic transformation, providing a fresh perspective for the design and optimization of phase transition functional alloys.

Authors

  • Hao-Xuan Liu
    Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, China.
  • Hai-Le Yan
    Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, China.
  • Nan Jia
    School of Nursing, Capital Medical University, No. 10, Xi tou tiao, You An Men Wai, Feng tai District, Beijing, 100069 China.
  • Bo Yang
    Center for Cognition and Brain Disorders, Hangzhou Normal University, Hangzhou, Zhejiang Province 311121, China.
  • Zongbin Li
    Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, China.
  • Xiang Zhao
    State Key Laboratory of Remote Sensing Science, Faculty of Geographical Science, Beijing Normal University, Beijing 100875, China.
  • Liang Zuo
    Department of Sports, Chang'an University, Xi'an, 710064, Shaanxi, China.

Keywords

No keywords available for this article.

External Resources

Popular Topics
Recent Journals