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A comparative study on the phase stability and elastic properties of tetragonal TiAl and Ti4Nb3Al9 was performed by first-principles calculations based on density functional theory. The results showed that the stability of Ti4Nb3Al9 phase is lower than that of TiAl. The polycrystal Ti4Nb3Al9 has the better ductility and the lower hardness, sound velocities and Debye temperature than TiAl. Meanwhile,...
Physical properties of Ni3Snx intermetallic compounds as well as the interfacial properties of Ni/Ni3Sn interface were investigated by first-principles calculations for studying the crack initiation behavior and mechanism of the novel Nickel-Tin TLPS bonding layer. The results indicated that, for Ni and Ni3Snx intermetallic compounds, Ni3Sn4 intermetallic compound shows the smallest deformation resistance,...
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