New Ternary Compounds of the Composition Cu2SnTi3 and Their Crystal Structures

Applied Sciences

Sheng-Fang Huang¹  Po-Liang Liu²  Yen-Cheng Chang² 

[1] Department of Mechanical Engineering, China University of Science and Technology, Taipei 115, Taiwan;Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung 402, Taiwan;

关键词: copper alloy;    tin;    titanium;    intermetallic compounds;    first-principles calculation;   

DOI  :  10.3390/app10248776

来源: DOAJ

【 摘 要 】

A new ternary compound Cu₂SnTi₃ has been synthesized by vacuum sintering at 900 °C. The atomic structures of CaCu₅- and InNi₂-like Cu₂SnTi₃ are calculated using density functional theory methods. The X-ray diffraction (XRD) analysis and selected area diffraction (SAD) patterns of the new ternary compound Cu₂SnTi₃ are considered to verify the atomic structures of CaCu₅- and InNi₂-like Cu₂SnTi₃. The results reveal that the InNi₂-like Cu₂SnTi₃ model has the lowest total energy of −35.239 eV, representing the trigonal crystal structure. The orthorhombic crystal structure of the CaCu₅-like Cu₂SnTi₃ model has the second lowest total energy of −33.926 eV. Our theoretical X-ray diffraction peak profiles of InNi₂-like (CaCu₅-like) Cu₂SnTi₃ are nearly identical to experimental one, leading to an error below 2.0% (3.0%). In addition, the hexagonal crystal structure of the CaCu₅-like Cu₂SnTi₃ model has the highest total energy of −33.094 eV. The stability of the Cu₂SnTi₃ in terms of energy follows the order: the trigonal, orthorhombic, and hexagonal crystal structure.

【 授权许可】

Unknown