Cs and I can migrate through fuel-cladding interfaces and accelerate the cladding corrosion process induced by the fuel-cladding chemical interaction.Cr coating has emerged as an important candidate for mitigating thi...Cs and I can migrate through fuel-cladding interfaces and accelerate the cladding corrosion process induced by the fuel-cladding chemical interaction.Cr coating has emerged as an important candidate for mitigating this chemical interaction.In this study,first-principles calculations were employed to investigate the diffusion behavior of Cs and I in the Cr bulk and grain boundaries to reveal the microscopic interaction mitigation mechanisms at the fuel-cladding interface.The interaction between these two fission products and the Cr coating were studied systematically,and the Cs and I temperature-dependent diffusion coefficients in Cr were obtained using Bocquet’s oversized solute-atom model and Le Claire’s nine-frequency model,respectively.The results showed that the Cs and I migration barriers were significantly lower than that of Cr,and the Cs and I diffusion coefficients were more than three orders of magnitude larger than the Cr self-diffusion coefficient within the temperature range of Generation-IV fast reactors(below 1000 K),demonstrating the strong penetration ability of Cs and I.Furthermore,Cs and I are more likely to diffuse along the grain boundary because of the generally low migration barriers,indicating that the grain boundary serves as a fast diffusion channel for Cs and I.展开更多
The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane ...The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane is staler against the metal adatoms than silicene.Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene.Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed.However,the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate.Combining the adsorption energy with the diffusion energy barriers,it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage.In order to avoid forming a metal cluster,we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane.Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.展开更多
A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in...A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.展开更多
Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were inves...Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of NiAl, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.展开更多
First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）. The preferred site for the ca...First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）. The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co （200） substrate, which can gain a new insight into the growth mechanism of graphene.展开更多
The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex ...The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is DO = 1.05 x l0-7 exp （-0.75 eV/kT） m2. s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 =1.22 x 10-6fl exp （-2.27 eV/kT） mE. s-1 and D2 - 8.36 x 10-6 exp （-4.81 eV/kT） m2. s-l, re- spectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy （bcc structure）. Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.展开更多
The bonding interface characteristic and shear strength of diffusion bonded Ti-17 titanium alloy at different bonding time were investigated. The results show that the average size of voids decreases while the amount ...The bonding interface characteristic and shear strength of diffusion bonded Ti-17 titanium alloy at different bonding time were investigated. The results show that the average size of voids decreases while the amount of voids decreases after increasing to the maximum value with the increasing bonding time. The irregular void with a scraggly edge tends to an ellipse void with smooth surface and then changes to a tiny void with round shape. The grains across bonding interface occur at bonding time of 60 min. The shear strength of bond increases with increasing bonding time, and the highest shear strength of bond is 887.4 MPa at 60 min. The contribution of plastic deformation on the void closure and the increase of shear strength is significant even though the action time of plastic deformation is short.展开更多
Diffusion bonding of TC21 titanium alloy was carried out at temperature ranging from 780 ℃ to 980 ℃ for 5-90 min.The interfacial bonding ratio,deformation ratio,microstructures and microhardness of the diffusion bon...Diffusion bonding of TC21 titanium alloy was carried out at temperature ranging from 780 ℃ to 980 ℃ for 5-90 min.The interfacial bonding ratio,deformation ratio,microstructures and microhardness of the diffusion bonded joints were investigated.Results show that joints with high bonding quality can be obtained when bonded at 880 ℃ for 15？30 min.The microhardness increases with increasing the bonding temperature,while it has a peak value（HV367） when bonding time is prolonged up to 90 min.Fully equiaxed microstructures,bi-modal microstructures and fully lamellar microstructures were observed when bonded in temperature range of 780-880 ℃,at 930 ℃ or 980 ℃,respectively.The volume fraction of α phase first increases and achieves the maximum when bonded at 880 ℃ for 60 min,and then descended.展开更多
Solid-state bonding between pure titanium and Ti6Al4V(TC4)alloy was conducted by a new bonding method named as rigid restraint thermal self-compressing bonding.Effects of heating time on bonding interface,atom diffusi...Solid-state bonding between pure titanium and Ti6Al4V(TC4)alloy was conducted by a new bonding method named as rigid restraint thermal self-compressing bonding.Effects of heating time on bonding interface,atom diffusion and mechanical properties of the joints were studied.Results show that atom diffusion between pure titanium and TC4 alloy significantly takes place during bonding.The diffusion depths of Al and V in pure titanium side are increased with increasing heating time.Due to the enhancement of atom diffusion,bond quality of the bonding interface is improved along with the increase of heating time.The heating time seems to have little effect on microhardness distribution across the joint.However,the tensile strength and ductility of the joint have close relation to heating time.Prolonging heating time can improve the tensile strength and ductility of the joint,especially the latter.When the heating time increases to 450 s,solid-state joint with good combination of strength and ductility is attained.展开更多
The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has n...The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has not been systematically studied,which may result in the gap between designed and actual temperature of the sample and affect the final mechanical properties.In this work,DSC(differential scanning calorimetry)and first-principles simulate methods were used to study theβ→αphase transition process of TB18(Ti–Al-Mo-V-Cr-Nb-Fe system)metastableβtitanium alloy,especially to reveal the influence of the heating rate on latent heat.The ratio of latent heat to endothermic heat of the sample during temperature rising was introduced to interpret the effect of latent heat to actual temperature.The ratio of latent heat to endothermic heat at 1℃/min is about 15 to 20 times higher than that at 10℃/min.The higher ratio indicates that the latent heat of phase transition has a more significant effect on the temperature,which is related to the temperature range of phase transition and theαvolume fraction.Compared with the heating rate of 1℃/min,theβ→αphase transition takes place at higher temperature and the volume fraction ofαis smaller at 10℃/min.Meanwhile,there is a precipitation free zone between grain boundaryαand intragranularαand the distribution ofαlamellae is heterogeneous when the heating rate is 10℃/min.Both of the experimental and theoretical results suggest that the latent heat of phase transition is the main cause of the temperature fluctuation during heat-treatment process.This work has guiding significance for microstructure optimization affected by temperature,to achieve the desired mechanical properties.展开更多
In the present study, impulse pressuring diffu- sion bonding technology （IPDB） was utilized between commercially pure titanium and 304 stainless steel （SS） using pure nickel （Ni） as interlayer metal. The interfa...In the present study, impulse pressuring diffu- sion bonding technology （IPDB） was utilized between commercially pure titanium and 304 stainless steel （SS） using pure nickel （Ni） as interlayer metal. The interfacial microstructures of the bonded joints were investigated by scanning electron microscopy （SEM） and energy dispersive spectroscope （EDS） analyses. It is found that with the aid of the Ni interlayer, the interdiffusion and reaction between Ti and SS can be effectively restricted and robust joints can be obtained. Intermetallic compounds （IMCs） including Ti2Ni, TiNi, and TiNi3 are detected at the Ti/Ni interface; however, only Ni-Fe solid solution is found at the Ni/SS interface. The maximum tensile strength of 358 MPa is obtained by IPDB for 90 s and the fracture takes place along the Ti2Ni and TiNi phase upon tensile loading. The existence of cleavage pattern on the fracture surface indi- cates the brittle nature of the joints.展开更多
The application of rolling for fabricating grate on titanium stripe has been explored in this paper. Then the mechanically robust Ti（C,N） diffusion layer was synthetized directly on the grates by laser carbonitridin...The application of rolling for fabricating grate on titanium stripe has been explored in this paper. Then the mechanically robust Ti（C,N） diffusion layer was synthetized directly on the grates by laser carbonitriding in the mixture gas of nitrogen and methane. The results shows that the carbonitriding process is accelerated by temperature enhancement with decreasing scanning speed, The Ti（C,N） diffusion layer is kept at 2 ~nn in thickness, when the scanning speed is smaller than 4 mm/s. The contact angle increases from 20~ to 143.6~ by designing an appropriate grate size and surface roughness. Meanwhile, the relationship between hydrophobicity, hardness performance and scanning speed is also discussed. The hardness of diffusion layer increases with decreasing laser scanning speed, and is up to 11.2 GPa. The surface structure and hydrophobic state are maintained after three cycles of sandpaper abrasion, which has improved the robustness of surface grate.展开更多
Vacuum diffusion bonding of a TiAl based alloy (TAD) to a titanium alloy (TC2) was carried out at 1 273 K for 15～120 min under a pressure of 25 MPa . The kinds of the reaction products and the interface s...Vacuum diffusion bonding of a TiAl based alloy (TAD) to a titanium alloy (TC2) was carried out at 1 273 K for 15～120 min under a pressure of 25 MPa . The kinds of the reaction products and the interface structures of the joints were investigated by SEM, EPMA and XRD. Based on this, a formation mechanism of the interface structure was elucidated. Experimental and analytical results show that two reaction layers have formed during the diffusion bonding of TAD to TC2. One is Al rich α(Ti)layer adjacent to TC2,and the other is (Ti 3Al+TiAl)layer adjacent to TAD,thus the interface structure of the TAD/TC2 joints is TAD/(Ti 3Al+TiAl)/α(Ti)/TC2.This interface structure forms according to a three stage mechanism,namely(a)the occurrence of a single phase α(Ti)layer;(b)the occurrence of a duplex phase(Ti 3Al+TiAl)layer;and(c)the growth of the α(Ti)and (Ti 3Al+TiAl)layers.展开更多
In this work,two-stage diffusion bonding of micro-duplex TC4 titanium alloy was car-ried out to study the flow behavior and constitutive models of the bonding joint and the base metal after the same thermal cycling du...In this work,two-stage diffusion bonding of micro-duplex TC4 titanium alloy was car-ried out to study the flow behavior and constitutive models of the bonding joint and the base metal after the same thermal cycling during the hot forming process.Microstructure and mechanical properties test were used to verify the good quality of the equiaxed fine grain diffusion-welded TC4 alloy.Quasi-static tensile experiment was carried out at temperatures ranging from 750–900℃and strain rates of 0.0001–0.1 s^(-1).The joint showed the weak dynamic recovery at strain rates of 0.01–0.1 s^(-1)and temperatures of 750–850℃.At strain rates of 0.0001–0.001 s^(-1)and tempera-tures of 850–900℃,the flow stress of joint presented steady-state characteristics.Different defor-mation conditions lead to the remarkable difference of dynamic softening performance between the joint and heat-treated base metal,but the flow stress in elastic and strain hardening stages exhibited similar behavior.The strain compensated Arrhenius-type constitutive models of TC4 joint and heat-treated base metal were developed respectively.The fifth-order polynomial functions between the material property correlation coefficients and strain were obtained.The models have shown good correlation,with correlation coefficient values of 0.984 and 0.99.The percentage average absolute relative error for the models were found to be 10%and 9.46%,respectively.展开更多
In the oxygen diffusion hardened condition,untreated and laser surface melted pure titanium alloy (TA4) by Nd:YAG pulsed laser,are hardened at temperatures of 650 to 700℃ with the end result being a passive,mechanica...In the oxygen diffusion hardened condition,untreated and laser surface melted pure titanium alloy (TA4) by Nd:YAG pulsed laser,are hardened at temperatures of 650 to 700℃ with the end result being a passive,mechanically stable,abrasion resistant oxide ceramic rutile surface layer.The thickness of this surface layer depends on the time,temperature,and the microstructure of the Ti substrate.This paper describes the results of x-ray diffraction analysis,scanning electron microscope (SEM),microhardness measurements,and corrosion resistance measurements of hardened pure and laser treated Ti substrate.The oxygen diffusion hardened titanium alloy after laser surface melted samples (L-TA4) had a more pronounced grain structure and significantly higher roughness values than the untreated pure TA4 (U-TA4)samples.The L-TA4 samples also exhibited at least equivalent corrosion behavior and a definite increase in surface hardness compared to the U-TA4 samples.The results of this work suggest that laser surface melting plays a key role for effective oxygen diffusion hardening at 650-700℃ for pure and laser treated pure Ti alloys.展开更多
To characterize the effects of alloying elements on inclusion dissolution of titanium nitride, the content profiles of elements around TiN/Ti boundary α phase regions in liquid titanium alloys have been experimentall...To characterize the effects of alloying elements on inclusion dissolution of titanium nitride, the content profiles of elements around TiN/Ti boundary α phase regions in liquid titanium alloys have been experimentally carried out. Four kinds of commercial alloys of CpTi, Ti64, Ti17 and Ti6242 containing different α stabilizing or β stabilizing elements are examined through artificially embedding the TiN sponge particle into liquid alloys in VAR conditions. The content profiles of nitrogen and alloying elements around TiN/Ti boundary were measured by WDX and microprobe for as cast samples. The content profiles of nitrogen and alloying elements around N containing solid in α Ti region of these alloys show a common features of a steep change. In particular, the content profiles of elements for Ti6242 demonstrate unique change of a more gentle change tendency and further deeper into the alloy matrix. The experiment results show that, the differences among composite effects of alloying elements in different alloys within nitrogen induced diffusion α region result in different dissolution and diffusion behaviors to overcome the α phase region barriers.展开更多
We present a first-principles study of the effects of hydrogen on helium behavior in hcp titanium.The calculation indicates that the dissolved H atoms in hcp Ti change the formation energy of the interstitial He atom,...We present a first-principles study of the effects of hydrogen on helium behavior in hcp titanium.The calculation indicates that the dissolved H atoms in hcp Ti change the formation energy of the interstitial He atom,but they do not change the energetically favorable occupying site of the He atom,i.e.,the tetrahedral site is more favorable than the octahedral site.The impacts of H on the formation of interstitial He defects are directly related to the atomic environment around H atoms and their positions relative to interstitial He atoms as well.For He diffusion,a tetrahedral interstitial He atom can more easily migrate along the indirect tetrahedron-octahedron-tetrahedron path than the direct path of tetrahedron-tetrahedron.When a H atom exists in the first neighbor octahedral site from the He,the activation energy for He atom diffusion is 0.46eV,which is higher than that of the He atom diffusion in perfect crystal,0.41 eV.Increasing the number of H atoms to two,He diffusion needs much higher activation energy.This suggests that the H atoms around interstitial He may impede the migration of interstitial He atom in hcp Ti.展开更多
Diffusion bonding is a near net shape forming process that can join dissimilar materials through atomic diffusion under a high pressure at a high temperature.Titanium alloy TC4（Ti-6 Al-4 V）and 4 J29 Kovar alloy（Fe-...Diffusion bonding is a near net shape forming process that can join dissimilar materials through atomic diffusion under a high pressure at a high temperature.Titanium alloy TC4（Ti-6 Al-4 V）and 4 J29 Kovar alloy（Fe-29 Ni-17 Co）were diffusely bonded by a vacuum hot-press sintering process in the temperature range of 700-850°C and bonding time of 120 min,under a pressure of 34.66 MPa.Interfacial microstructures and intermetallic compounds of the diffusion-bonded joints were characterized by optical microscopy,scanning electron microscopy,X-ray diffraction（XRD）and energy dispersive spectroscopy（EDS）.The elemental diffusion across the interface was revealed by electron probe microanalysis.Mechanical properties of joints were investigated by micro Vickers hardness and tensile strength.Results of EDS and XRD indicated that（Fe,Co,Ni）-Ti,TiNi,Ti_2Ni,TiNi_2,Fe_2 Ti,Ti_（17） Mn_3 and Al_6 Ti_（19） were formed at the interface.When the bonding temperature was raised from 700 to 850°C,the voids of interface were reduced and intermetallic layers were widened.Maximum tensile strength of joints at 53.5 MPa was recorded by the sintering process at 850°C for 120 min.Fracture surface of the joint indicated brittle nature,and failure took place through interface of intermetallic compounds.Based on the mechanical properties and microstructure of the diffusion-bonded joints,diffusion mechanisms between Ti-6 Al-4 Vtitanium and Fe-29 Ni-17 Co Kovar alloys were analyzed in terms of elemental diffusion,nucleation and growth of grains,plastic deformation and formation of intermetallic compounds near the interface.展开更多
The HIP diffusion bonding of P/M titanium alloy Ti-6Al-4V and stainless steel 1Cr18Ni9Ti using pure Ni as intermediate layer was studied. Bonding joint with complex bonding interface was obtained by HIPing pre-alloyed...The HIP diffusion bonding of P/M titanium alloy Ti-6Al-4V and stainless steel 1Cr18Ni9Ti using pure Ni as intermediate layer was studied. Bonding joint with complex bonding interface was obtained by HIPing pre-alloyed Ti-6Al-4V powders and stainless steel 1Cr18Ni9Ti in a vacuum canning. The joint strengths were examined and the characteristics of bonding joint were observed. The result shows that the maximized strength of HIP diffusion bonding between P/M titanium alloy Ti-6Al-4V and stainless steel 1Cr18Ni9Ti can be up to 388 MPa and the microstructure of bonding joint is acceptable.展开更多
In the present research, commercially pure Ti (grade-2) has been diffusion bonded with Ti and Cu plate under static force without any interlayers. The diffusion bonded samples were tested for micro hardness and micro ...In the present research, commercially pure Ti (grade-2) has been diffusion bonded with Ti and Cu plate under static force without any interlayers. The diffusion bonded samples were tested for micro hardness and micro structural analysis through optical microscopy and SEM. It is found from the present investigation that the bonded zone is affected by the processing variables such as bonding time (1 - 2 h), bonding force (250 N), bonding temperature (973 - 1073 K) and surface roughness. Results of the investigation revealed that temperature range of ?973 - 1073 K along with time duration of 1 - 2 hours in vacuum has resulted in a joint having high hardness with minimum pores. Hardness of the bond depends on the grain boundary diffusion at the interface and maximum hardness was achieved in the case of Ti-Cu joints. When Ti-Cu plates were used for bonding at 973 K for 2 hours, Cu-Ti solid solution along with a zone of different intermetallics was formed in the bonded zone. However, at higher temperatures, no continuous zone of intermetallics was found in the bonded region but instead Ti-Cu solid solution appeared.展开更多
基金the National Natural Science Foundation of China(No.12375282)the Key Laboratory of Computational Physical Sciences Project(Fudan University),Ministry of Education.
文摘Cs and I can migrate through fuel-cladding interfaces and accelerate the cladding corrosion process induced by the fuel-cladding chemical interaction.Cr coating has emerged as an important candidate for mitigating this chemical interaction.In this study,first-principles calculations were employed to investigate the diffusion behavior of Cs and I in the Cr bulk and grain boundaries to reveal the microscopic interaction mitigation mechanisms at the fuel-cladding interface.The interaction between these two fission products and the Cr coating were studied systematically,and the Cs and I temperature-dependent diffusion coefficients in Cr were obtained using Bocquet’s oversized solute-atom model and Le Claire’s nine-frequency model,respectively.The results showed that the Cs and I migration barriers were significantly lower than that of Cr,and the Cs and I diffusion coefficients were more than three orders of magnitude larger than the Cr self-diffusion coefficient within the temperature range of Generation-IV fast reactors(below 1000 K),demonstrating the strong penetration ability of Cs and I.Furthermore,Cs and I are more likely to diffuse along the grain boundary because of the generally low migration barriers,indicating that the grain boundary serves as a fast diffusion channel for Cs and I.
基金Project supported by the Natural Science Foundation of Jiangxi Province,China(Grant Nos.20152ACB21014,20151BAB202006,and 20142BAB212002)the Fund from the Jiangxi Provincial Educational Committee,China(Grant No.GJJ14254)supported by the Oversea Returned Project from the Ministry of Education,China
文摘The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane is staler against the metal adatoms than silicene.Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene.Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed.However,the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate.Combining the adsorption energy with the diffusion energy barriers,it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage.In order to avoid forming a metal cluster,we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane.Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.
基金Project supported by "973 Project" of Ministry of Science and Technology of China (Grant No. 2006CB605102)
文摘A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated （0001） surface in wnrtzite ZnO was performed. The 0 vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.
基金Project supported by Beijing Municipality Science and Technology Commission,China(Grant No.D161100002416001)the National Key R&D Program of China(Grant No.2017YFB0701502)
文摘Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of NiAl, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51002014,51202017,and 51372095)the Research Fund for the Doctoral Program of Higher Education of China(Grant No.20120061120039)+2 种基金the Funds from the Science and Technology Department of Jilin Province,China(Grant Nos.20120745 and 20130101029JC)the Funds from the Department of Education of Jilin Province,China(Grant No.2013279)the Youth Science Research Foundation of Liaoning University,China(Grant No.2013LDQN20)
文摘First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）. The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co （200） substrate, which can gain a new insight into the growth mechanism of graphene.
基金Project supported by the National Natural Science Foundation of China(Grant No.51276016)the National Basic Research Program of China(Grant No.2012CB720406)
文摘The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is DO = 1.05 x l0-7 exp （-0.75 eV/kT） m2. s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 =1.22 x 10-6fl exp （-2.27 eV/kT） mE. s-1 and D2 - 8.36 x 10-6 exp （-4.81 eV/kT） m2. s-l, re- spectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy （bcc structure）. Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.
基金Project(51275416)supported by the National Natural Science Foundation of China
文摘The bonding interface characteristic and shear strength of diffusion bonded Ti-17 titanium alloy at different bonding time were investigated. The results show that the average size of voids decreases while the amount of voids decreases after increasing to the maximum value with the increasing bonding time. The irregular void with a scraggly edge tends to an ellipse void with smooth surface and then changes to a tiny void with round shape. The grains across bonding interface occur at bonding time of 60 min. The shear strength of bond increases with increasing bonding time, and the highest shear strength of bond is 887.4 MPa at 60 min. The contribution of plastic deformation on the void closure and the increase of shear strength is significant even though the action time of plastic deformation is short.
基金Project(2010CB731704)supported by the National Basic Research Program of Chinathe Northwest Institute for Non-ferrous Metal Research of China for the support
文摘Diffusion bonding of TC21 titanium alloy was carried out at temperature ranging from 780 ℃ to 980 ℃ for 5-90 min.The interfacial bonding ratio,deformation ratio,microstructures and microhardness of the diffusion bonded joints were investigated.Results show that joints with high bonding quality can be obtained when bonded at 880 ℃ for 15？30 min.The microhardness increases with increasing the bonding temperature,while it has a peak value（HV367） when bonding time is prolonged up to 90 min.Fully equiaxed microstructures,bi-modal microstructures and fully lamellar microstructures were observed when bonded in temperature range of 780-880 ℃,at 930 ℃ or 980 ℃,respectively.The volume fraction of α phase first increases and achieves the maximum when bonded at 880 ℃ for 60 min,and then descended.
基金financial support provided by Beijing Aeronautical Manufacturing Technology Research Institutethe help provided by Science and Technology, China, on Power Beam Processes Laboratory at Beijing Aeronautical Manufacturing Technology Research Institute, China
文摘Solid-state bonding between pure titanium and Ti6Al4V(TC4)alloy was conducted by a new bonding method named as rigid restraint thermal self-compressing bonding.Effects of heating time on bonding interface,atom diffusion and mechanical properties of the joints were studied.Results show that atom diffusion between pure titanium and TC4 alloy significantly takes place during bonding.The diffusion depths of Al and V in pure titanium side are increased with increasing heating time.Due to the enhancement of atom diffusion,bond quality of the bonding interface is improved along with the increase of heating time.The heating time seems to have little effect on microhardness distribution across the joint.However,the tensile strength and ductility of the joint have close relation to heating time.Prolonging heating time can improve the tensile strength and ductility of the joint,especially the latter.When the heating time increases to 450 s,solid-state joint with good combination of strength and ductility is attained.
基金the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA22010101)the National Key Research and Development Program of China(2021YFC2801801)+1 种基金the CAS Project for Young Scientists in Basic Research(YSBR-025),the Natural Science Foundation of China(51871225)the Youth Innovation Promotion Association CAS and Liaoning Revitalization Talents Program(XLYC1907005).
文摘The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has not been systematically studied,which may result in the gap between designed and actual temperature of the sample and affect the final mechanical properties.In this work,DSC(differential scanning calorimetry)and first-principles simulate methods were used to study theβ→αphase transition process of TB18(Ti–Al-Mo-V-Cr-Nb-Fe system)metastableβtitanium alloy,especially to reveal the influence of the heating rate on latent heat.The ratio of latent heat to endothermic heat of the sample during temperature rising was introduced to interpret the effect of latent heat to actual temperature.The ratio of latent heat to endothermic heat at 1℃/min is about 15 to 20 times higher than that at 10℃/min.The higher ratio indicates that the latent heat of phase transition has a more significant effect on the temperature,which is related to the temperature range of phase transition and theαvolume fraction.Compared with the heating rate of 1℃/min,theβ→αphase transition takes place at higher temperature and the volume fraction ofαis smaller at 10℃/min.Meanwhile,there is a precipitation free zone between grain boundaryαand intragranularαand the distribution ofαlamellae is heterogeneous when the heating rate is 10℃/min.Both of the experimental and theoretical results suggest that the latent heat of phase transition is the main cause of the temperature fluctuation during heat-treatment process.This work has guiding significance for microstructure optimization affected by temperature,to achieve the desired mechanical properties.
基金financially supported by the National Natural Science Foundation of China(No.50675234)
文摘In the present study, impulse pressuring diffu- sion bonding technology （IPDB） was utilized between commercially pure titanium and 304 stainless steel （SS） using pure nickel （Ni） as interlayer metal. The interfacial microstructures of the bonded joints were investigated by scanning electron microscopy （SEM） and energy dispersive spectroscope （EDS） analyses. It is found that with the aid of the Ni interlayer, the interdiffusion and reaction between Ti and SS can be effectively restricted and robust joints can be obtained. Intermetallic compounds （IMCs） including Ti2Ni, TiNi, and TiNi3 are detected at the Ti/Ni interface; however, only Ni-Fe solid solution is found at the Ni/SS interface. The maximum tensile strength of 358 MPa is obtained by IPDB for 90 s and the fracture takes place along the Ti2Ni and TiNi phase upon tensile loading. The existence of cleavage pattern on the fracture surface indi- cates the brittle nature of the joints.
文摘The application of rolling for fabricating grate on titanium stripe has been explored in this paper. Then the mechanically robust Ti（C,N） diffusion layer was synthetized directly on the grates by laser carbonitriding in the mixture gas of nitrogen and methane. The results shows that the carbonitriding process is accelerated by temperature enhancement with decreasing scanning speed, The Ti（C,N） diffusion layer is kept at 2 ~nn in thickness, when the scanning speed is smaller than 4 mm/s. The contact angle increases from 20~ to 143.6~ by designing an appropriate grate size and surface roughness. Meanwhile, the relationship between hydrophobicity, hardness performance and scanning speed is also discussed. The hardness of diffusion layer increases with decreasing laser scanning speed, and is up to 11.2 GPa. The surface structure and hydrophobic state are maintained after three cycles of sandpaper abrasion, which has improved the robustness of surface grate.
文摘Vacuum diffusion bonding of a TiAl based alloy (TAD) to a titanium alloy (TC2) was carried out at 1 273 K for 15～120 min under a pressure of 25 MPa . The kinds of the reaction products and the interface structures of the joints were investigated by SEM, EPMA and XRD. Based on this, a formation mechanism of the interface structure was elucidated. Experimental and analytical results show that two reaction layers have formed during the diffusion bonding of TAD to TC2. One is Al rich α(Ti)layer adjacent to TC2,and the other is (Ti 3Al+TiAl)layer adjacent to TAD,thus the interface structure of the TAD/TC2 joints is TAD/(Ti 3Al+TiAl)/α(Ti)/TC2.This interface structure forms according to a three stage mechanism,namely(a)the occurrence of a single phase α(Ti)layer;(b)the occurrence of a duplex phase(Ti 3Al+TiAl)layer;and(c)the growth of the α(Ti)and (Ti 3Al+TiAl)layers.
基金supported by the National Natural Science Foundation of China(No.51675029).
文摘In this work,two-stage diffusion bonding of micro-duplex TC4 titanium alloy was car-ried out to study the flow behavior and constitutive models of the bonding joint and the base metal after the same thermal cycling during the hot forming process.Microstructure and mechanical properties test were used to verify the good quality of the equiaxed fine grain diffusion-welded TC4 alloy.Quasi-static tensile experiment was carried out at temperatures ranging from 750–900℃and strain rates of 0.0001–0.1 s^(-1).The joint showed the weak dynamic recovery at strain rates of 0.01–0.1 s^(-1)and temperatures of 750–850℃.At strain rates of 0.0001–0.001 s^(-1)and tempera-tures of 850–900℃,the flow stress of joint presented steady-state characteristics.Different defor-mation conditions lead to the remarkable difference of dynamic softening performance between the joint and heat-treated base metal,but the flow stress in elastic and strain hardening stages exhibited similar behavior.The strain compensated Arrhenius-type constitutive models of TC4 joint and heat-treated base metal were developed respectively.The fifth-order polynomial functions between the material property correlation coefficients and strain were obtained.The models have shown good correlation,with correlation coefficient values of 0.984 and 0.99.The percentage average absolute relative error for the models were found to be 10%and 9.46%,respectively.
基金Foundation item:National Nature Science Foundation of China(50801050)
文摘In the oxygen diffusion hardened condition,untreated and laser surface melted pure titanium alloy (TA4) by Nd:YAG pulsed laser,are hardened at temperatures of 650 to 700℃ with the end result being a passive,mechanically stable,abrasion resistant oxide ceramic rutile surface layer.The thickness of this surface layer depends on the time,temperature,and the microstructure of the Ti substrate.This paper describes the results of x-ray diffraction analysis,scanning electron microscope (SEM),microhardness measurements,and corrosion resistance measurements of hardened pure and laser treated Ti substrate.The oxygen diffusion hardened titanium alloy after laser surface melted samples (L-TA4) had a more pronounced grain structure and significantly higher roughness values than the untreated pure TA4 (U-TA4)samples.The L-TA4 samples also exhibited at least equivalent corrosion behavior and a definite increase in surface hardness compared to the U-TA4 samples.The results of this work suggest that laser surface melting plays a key role for effective oxygen diffusion hardening at 650-700℃ for pure and laser treated pure Ti alloys.
文摘To characterize the effects of alloying elements on inclusion dissolution of titanium nitride, the content profiles of elements around TiN/Ti boundary α phase regions in liquid titanium alloys have been experimentally carried out. Four kinds of commercial alloys of CpTi, Ti64, Ti17 and Ti6242 containing different α stabilizing or β stabilizing elements are examined through artificially embedding the TiN sponge particle into liquid alloys in VAR conditions. The content profiles of nitrogen and alloying elements around TiN/Ti boundary were measured by WDX and microprobe for as cast samples. The content profiles of nitrogen and alloying elements around N containing solid in α Ti region of these alloys show a common features of a steep change. In particular, the content profiles of elements for Ti6242 demonstrate unique change of a more gentle change tendency and further deeper into the alloy matrix. The experiment results show that, the differences among composite effects of alloying elements in different alloys within nitrogen induced diffusion α region result in different dissolution and diffusion behaviors to overcome the α phase region barriers.
基金Supported by the National Natural Science Foundation of China under Grant No 10975035.
文摘We present a first-principles study of the effects of hydrogen on helium behavior in hcp titanium.The calculation indicates that the dissolved H atoms in hcp Ti change the formation energy of the interstitial He atom,but they do not change the energetically favorable occupying site of the He atom,i.e.,the tetrahedral site is more favorable than the octahedral site.The impacts of H on the formation of interstitial He defects are directly related to the atomic environment around H atoms and their positions relative to interstitial He atoms as well.For He diffusion,a tetrahedral interstitial He atom can more easily migrate along the indirect tetrahedron-octahedron-tetrahedron path than the direct path of tetrahedron-tetrahedron.When a H atom exists in the first neighbor octahedral site from the He,the activation energy for He atom diffusion is 0.46eV,which is higher than that of the He atom diffusion in perfect crystal,0.41 eV.Increasing the number of H atoms to two,He diffusion needs much higher activation energy.This suggests that the H atoms around interstitial He may impede the migration of interstitial He atom in hcp Ti.
基金supported by National Natural Science Foundation of China(No.51201143)Fundamental Research Funds for the Central Universities (No.2682015CX001)+5 种基金China Postdoctoral Science Foundation(No.2015M570794)Key Laboratory of Infrared Imaging Materials and Detectors,Shanghai Institute of Technical Physics,Chinese Academy of Sciences(No.IIMDKFJJ-14-04)Sichuan Science and Technology Support Program(No.2016FZ0079)R&D Projects Funding from the Research Council of Norway(No.263875/H30)supported by the U.S. National Science Foundation No.1436120supported by DoD W911NF14-1-0060
文摘Diffusion bonding is a near net shape forming process that can join dissimilar materials through atomic diffusion under a high pressure at a high temperature.Titanium alloy TC4（Ti-6 Al-4 V）and 4 J29 Kovar alloy（Fe-29 Ni-17 Co）were diffusely bonded by a vacuum hot-press sintering process in the temperature range of 700-850°C and bonding time of 120 min,under a pressure of 34.66 MPa.Interfacial microstructures and intermetallic compounds of the diffusion-bonded joints were characterized by optical microscopy,scanning electron microscopy,X-ray diffraction（XRD）and energy dispersive spectroscopy（EDS）.The elemental diffusion across the interface was revealed by electron probe microanalysis.Mechanical properties of joints were investigated by micro Vickers hardness and tensile strength.Results of EDS and XRD indicated that（Fe,Co,Ni）-Ti,TiNi,Ti_2Ni,TiNi_2,Fe_2 Ti,Ti_（17） Mn_3 and Al_6 Ti_（19） were formed at the interface.When the bonding temperature was raised from 700 to 850°C,the voids of interface were reduced and intermetallic layers were widened.Maximum tensile strength of joints at 53.5 MPa was recorded by the sintering process at 850°C for 120 min.Fracture surface of the joint indicated brittle nature,and failure took place through interface of intermetallic compounds.Based on the mechanical properties and microstructure of the diffusion-bonded joints,diffusion mechanisms between Ti-6 Al-4 Vtitanium and Fe-29 Ni-17 Co Kovar alloys were analyzed in terms of elemental diffusion,nucleation and growth of grains,plastic deformation and formation of intermetallic compounds near the interface.
基金Projects (51312010310) supported by the General Armament Department of Chinese PLA
文摘The HIP diffusion bonding of P/M titanium alloy Ti-6Al-4V and stainless steel 1Cr18Ni9Ti using pure Ni as intermediate layer was studied. Bonding joint with complex bonding interface was obtained by HIPing pre-alloyed Ti-6Al-4V powders and stainless steel 1Cr18Ni9Ti in a vacuum canning. The joint strengths were examined and the characteristics of bonding joint were observed. The result shows that the maximized strength of HIP diffusion bonding between P/M titanium alloy Ti-6Al-4V and stainless steel 1Cr18Ni9Ti can be up to 388 MPa and the microstructure of bonding joint is acceptable.
文摘In the present research, commercially pure Ti (grade-2) has been diffusion bonded with Ti and Cu plate under static force without any interlayers. The diffusion bonded samples were tested for micro hardness and micro structural analysis through optical microscopy and SEM. It is found from the present investigation that the bonded zone is affected by the processing variables such as bonding time (1 - 2 h), bonding force (250 N), bonding temperature (973 - 1073 K) and surface roughness. Results of the investigation revealed that temperature range of ?973 - 1073 K along with time duration of 1 - 2 hours in vacuum has resulted in a joint having high hardness with minimum pores. Hardness of the bond depends on the grain boundary diffusion at the interface and maximum hardness was achieved in the case of Ti-Cu joints. When Ti-Cu plates were used for bonding at 973 K for 2 hours, Cu-Ti solid solution along with a zone of different intermetallics was formed in the bonded zone. However, at higher temperatures, no continuous zone of intermetallics was found in the bonded region but instead Ti-Cu solid solution appeared.
