By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L...By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.展开更多
Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures i...Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures in Al3Ti+Cr for contrast, from which bonding characteristics have been discussed. The results for the interaction energy (IE) show that Cr prefers to replacing Al site. Cr partly replacing Al can change the IE between the atoms and make the constriction of lattice constant c and the elongation of lattice constant a for the DO22 and thereby may induce the change of crystal structure from DO22 to L12. The results for bond order integral (BOI) and IE between the atoms also show that the strong (110) directional Cr-Ti bondings are existed.Thus, Al3Ti-base intermetallic compounds with addition of the Cr atom still remain brittle.展开更多
Ultrasonic vibration-assisted technology is widely utilized in the performance research and manufacturing process of metallic materials owing to its advantages of introducing highfrequency acoustic systems. However, t...Ultrasonic vibration-assisted technology is widely utilized in the performance research and manufacturing process of metallic materials owing to its advantages of introducing highfrequency acoustic systems. However, the acoustic plasticity constitutive model and potential mechanism, involving Ti3Al intermetallic compounds, have not yet been clarified. Therefore, the Ultrasonic-K-M hybrid acoustic constitutive model of Ti3Al was established by considering the stress superposition, acoustic thermal softening, acoustic softening and acoustic residual hardening effects according to the dislocation density evolution theory and crystal plasticity theory. Meanwhile, the mechanical behavior of ultrasonic vibration-assisted tension(UVAT) and microstructure of ultrasonic vibration-assisted milling(UVAM) for Ti3Al was investigated. Dislocation density to be overcome from initial deformation to failure of Ti3Al was calculated in UVAT and was verified in UVAM. The results indicated that the Ultrasonic-K-M model showed a good agreement with the experimental data. There was an obviously softening phenomenon after introducing the ultrasonic energy field in the Ti3Al whole deformation region, and the degree of softening was positively correlated with amplitude. Furthermore, the maximum reduction ratio in yield strength of Ti3Al was16 % and the maximum reduction value in ultimate tensile strength was 206.91 MPa. The elongation rose first and then fell as amplitude enlarged, but only as the vibration was applied in the whole deformation region, the elongation was always greater than 14.58 %. In addition, The UVAM process significantly reduced the dislocation density increment to be overcome for Ti3Al material removal by 1.37 times, and promoted dislocation motion and cancellation to make twisted dislocations evolve into parallel dislocations. As the amplitude increased to 4 μm, the depth of the disturbed area of the plastic deformation layer increased by a maximum of 2.5 times.展开更多
文摘By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.
文摘Based on our structural model and a tight-binding Hamiltonian the eIectronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO22 and the cubic Ll2 crystal structures in Al3Ti+Cr for contrast, from which bonding characteristics have been discussed. The results for the interaction energy (IE) show that Cr prefers to replacing Al site. Cr partly replacing Al can change the IE between the atoms and make the constriction of lattice constant c and the elongation of lattice constant a for the DO22 and thereby may induce the change of crystal structure from DO22 to L12. The results for bond order integral (BOI) and IE between the atoms also show that the strong (110) directional Cr-Ti bondings are existed.Thus, Al3Ti-base intermetallic compounds with addition of the Cr atom still remain brittle.
基金supported by the National Natural Science Foundation of China(Nos.51875179 and 52275419).
文摘Ultrasonic vibration-assisted technology is widely utilized in the performance research and manufacturing process of metallic materials owing to its advantages of introducing highfrequency acoustic systems. However, the acoustic plasticity constitutive model and potential mechanism, involving Ti3Al intermetallic compounds, have not yet been clarified. Therefore, the Ultrasonic-K-M hybrid acoustic constitutive model of Ti3Al was established by considering the stress superposition, acoustic thermal softening, acoustic softening and acoustic residual hardening effects according to the dislocation density evolution theory and crystal plasticity theory. Meanwhile, the mechanical behavior of ultrasonic vibration-assisted tension(UVAT) and microstructure of ultrasonic vibration-assisted milling(UVAM) for Ti3Al was investigated. Dislocation density to be overcome from initial deformation to failure of Ti3Al was calculated in UVAT and was verified in UVAM. The results indicated that the Ultrasonic-K-M model showed a good agreement with the experimental data. There was an obviously softening phenomenon after introducing the ultrasonic energy field in the Ti3Al whole deformation region, and the degree of softening was positively correlated with amplitude. Furthermore, the maximum reduction ratio in yield strength of Ti3Al was16 % and the maximum reduction value in ultimate tensile strength was 206.91 MPa. The elongation rose first and then fell as amplitude enlarged, but only as the vibration was applied in the whole deformation region, the elongation was always greater than 14.58 %. In addition, The UVAM process significantly reduced the dislocation density increment to be overcome for Ti3Al material removal by 1.37 times, and promoted dislocation motion and cancellation to make twisted dislocations evolve into parallel dislocations. As the amplitude increased to 4 μm, the depth of the disturbed area of the plastic deformation layer increased by a maximum of 2.5 times.
