Abstract
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.
Highlights
Cu–Sn–Ti alloys are commonly used as brazing alloys for diamond [1,2,3,4,5,6]
Cu2 SnTi was the first found for the ternary intermetallic compound and other ternary alloys have not yet been discovered in the Cu–Sn–Ti alloy [7]
The ternary intermetallic compound of CuSn3 Ti5 (Phase B) and its crystal structure were resolved by the X-ray diffraction (XRD) patterns [9,10,11]
Summary
Cu–Sn–Ti alloys are commonly used as brazing alloys for diamond [1,2,3,4,5,6]. The composition of the microstructure of Cu–Sn–Ti alloys can be determined. The crystal structures of Cu–Sn–Ti alloys, especially those related to ternary intermetallic compounds, have not been thoroughly studied. Cu-15 wt.%Ti-10–wt.%Sn alloys have various binary intermetallic compounds with different morphologies, such as Cu–Sn, Cu–Ti, and Sn–Ti intermetallic compounds, and unidentified phase domains obtained based on compositional analysis [4]. The ternary intermetallic compound of CuSnTi (Phase H) was identified using the XRD patterns [8]. The ternary intermetallic compound of CuSn3 Ti5 (Phase B) and its crystal structure were resolved by the XRD patterns [9,10,11]. The ternary intermetallic compound of CuSnTi3 (Phase E). Its crystal structure were resolved by the XRD patterns and the selected area diffraction (SAD). And Cu4 Ti [13]
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