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

• Published in: International journal of minerals, metallurgy and materials metallurgy and materials, 2023-05, Vol.30 (5), p.930-938
• Main Authors: Qi, Huaxin, Bai, Jing, Jin, Miao, Xu, Jiaxin, Liu, Xin, Guan, Ziqi, Gu, Jianglong, Cong, Daoyong, Zhao, Xiang, Zuo, Liang
• Format: Article
• Language: English
• Subjects: Alloys; Anisotropy; Antiferromagnetism; Austenite; Ceramics; Characterization and Evaluation of Materials; Chemistry and Materials Science; Composites; Copper; Copper base alloys; Corrosion and Coatings; Doping; Ductility; Ferromagnetism; First principles; Free energy; Glass; Heat of formation; Heusler alloys; Magnetic properties; Manganese; Martensite; Martensitic transformations; Materials Science; Mathematical analysis; Metallic Materials; Natural Materials; Nickel; Normal stress; Shear strength; Surfaces and Interfaces; Thin Films; Titanium; Tribology
• ISSN: 1674-4799; 1869-103X
• DOI: 10.1007/s12613-022-2566-5

The martensitic transformation, mechanical, and magnetic properties of the Ni 2 Mn 1.5− x Cu x Ti 0.5 ( x = 0.125, 0.25, 0.375, 0.5) and Ni 2− y Co y Mn 1.5− x Cu x Ti 0,5 [( x = 0.125, y = 0.125, 0.25, 0.375, 0.5) and ( x = 0.125, 0.25, 0.375, y = 0.625)] alloys were systematically studied by the first-principles calculations. For the formation energy, the martensite is smaller than the austenite, the Ni-(Co)-Mn-Cu-Ti alloys studied in this work can undergo martensitic transformation. The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni 2 Mn 1.5− x Cu x Ti 0.5 and Ni 2− y Co y Mn 1.5− x Cu x Ti 0.5 ( y < 0.625) alloys. When y = 0.625 in the Ni 2− y Co y Mn 1.5− x Cu x Ti 0.5 series, the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state. Cu doping can decrease the thermal hysteresis and anisotropy of the Ni-(Co)-Mn-Ti alloy. Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance, but reduce the toughness in the Ni-Mn-Cu-Ti alloy. And the ductility of the Co-Cu co-doping alloy is inferior to that of the Ni-Mn-Cu-Ti and Ni-Co-Mn-Ti alloys. The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.