Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic st...Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic structure,herein,we have combined high-throughput first-principles calculations and CALPHAD,as well as aberration-corrected HAADF-STEM experiments.Employing the special quasi-random structure(SQS)and supercell approximation(SPA)methods to simulate the local disorder on Al-Cu sub-lattices,we find that none of the present models can satisfy the phase stability in Al-Li-Cu ternary system based on temperature-dependent convex hull analysis.Using the cluster expansion(CE)formulas,structural predic-tions derived from the five-frame models were performed.Subsequently,by introducing the vibrational contribution to the free energy at aging temperatures,we proposed a novel ground-state T 1 structure that maintains a coherent relationship with Al-matrix at the<112>Al orientation.The underlying phase transition between the variants of T 1 precipitates was further discussed.By means of ab initio molecular dynamics(AIMD)simulations,we resolved the controversy regarding the number of atomic layers con-stituting the T 1 phase and acknowledged the existence of Al-Li corrugated layers.The root cause of this structural distortion is triggered by atomic forces and bondings.Our work can have an positive impact on the novel fourth generation of Al-Cu-Li alloy designs by engineering the T 1 strengthening phase.展开更多
本论文使用球差校正的高角环形暗场扫描透射电镜(Aberration-Corrected High-Angle Annular Dark-Field Scanning Transmission Electron Microscopy,HAADF-STEM)结合选区电子衍射(Selected Area Electron Diffraction,SAED)技术系统表...本论文使用球差校正的高角环形暗场扫描透射电镜(Aberration-Corrected High-Angle Annular Dark-Field Scanning Transmission Electron Microscopy,HAADF-STEM)结合选区电子衍射(Selected Area Electron Diffraction,SAED)技术系统表征了Mg-19.6 wt.%Gd合金300℃等温时效100 h后的时效析出行为。研究结果表明,Mg-19.6 Gd合金时效后期析出的平衡相为β-Mg5Gd。β-Mg5Gd相为fcc结构(空间群:■;晶格参数:a=22.34?),呈透镜状。β-Mg5Gd相具有一个■的惯习面,它们沿■3个方向均匀分布。β-Mg5Gd相在β1-Mg3Gd中形核,并由内而外生长取代β1相。β相与β1,以及与α-Mg基体都是完全共格的,其与β1相、基体的取向关系为[110]β//[110]β1//[0001]α;■。展开更多
Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet...Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet been understood.In this study,the composition design of Au-Pt alloy with ultra-low MS was achieved through density functional theory(DFT)and experimental methods.The elastic,thermal properties and electronic structure were systematically investigated,the composition range was further optimized and Au75Pt25 was determined to be the most suitable alloy for TM material.The phase composition of this alloy after cold rolling and solid solution was characterized,indicating a single-phase FCC structure.In addition,there is a good validation between the experimental Vickers hardness and the DFT results.This work provides new insights into the compositional optimization of Au-Pt alloys and lays the foundation for alloy development.展开更多
基于像差校正扫描透射电子显微学和第一性原理计算,研究了van der Waals(范德瓦尔斯)层状β-In_(2)Se_(3)中堆垛缺陷的原子构型。结果表明,在2Hβ-In_(2)Se_(3)中存在大量的置换型层错(RSF)和滑移型层错(SSF),发现了一种在热力学上易自...基于像差校正扫描透射电子显微学和第一性原理计算,研究了van der Waals(范德瓦尔斯)层状β-In_(2)Se_(3)中堆垛缺陷的原子构型。结果表明,在2Hβ-In_(2)Se_(3)中存在大量的置换型层错(RSF)和滑移型层错(SSF),发现了一种在热力学上易自发形成的T相滑移型堆垛层错(tSSF);在3Rβ-In_(2)Se_(3)中只观察到一种能量较高的滑移型层错;2H和3Rβ-In_(2)Se_(3)以界面连续过渡的方式发生相分离。本文还构建9种β-In_(2)Se_(3)潜在的堆垛层错构型,并计算了相应的堆垛层错能并从能量角度分析了堆垛层错的成因。最后,指出建立分类术语描述类van der Waals层状材料堆垛层错的必要性。展开更多
A hitherto unreported long-period stacking-ordered(LPSO) phase, designated 12 R, was observed in a Mg80Ni5Y15(at.%) alloy. Microstructure was investigated by electron diffraction and high-angle annular dark-field scan...A hitherto unreported long-period stacking-ordered(LPSO) phase, designated 12 R, was observed in a Mg80Ni5Y15(at.%) alloy. Microstructure was investigated by electron diffraction and high-angle annular dark-field scanning transmission electron microscopy. Results show that the 12 R has a trigonal lattice(a = b = 1.112 nm, c = 3.126 nm, α = β = 90°, and γ = 120°). Unit cell of the 12 R is consisted of three ABCAtype building blocks and each building block contains dominant Ni6Y8-type building clusters. A sound structural model is proposed based on relative positions of Ni6Y8clusters in neighboring building blocks.展开更多
The effect of pre-straining on the structure and formation mechanism of precipitates in an Al−Mg−Si−Cu alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission ele...The effect of pre-straining on the structure and formation mechanism of precipitates in an Al−Mg−Si−Cu alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM).Elongated and string-like precipitates are formed along the dislocations in the pre-strained Al−Mg−Si−Cu alloy.The precipitates formed along the dislocations exhibit three features:non-periodic atomic arrangement within the precipitate;Cu segregation occurring at the precipitate/α(Al)interface;different orientations presented in one individual precipitate.Four different formation mechanisms of these heterogeneous precipitates were proposed as follows:elongated precipitates are formed independently in the dislocation;string-like precipitates are formed directly along the dislocations;different precipitates encounter to form string-like precipitates;precipitates are connected by other phases or solute enrichment regions.These different formation mechanisms are responsible for forming different atomic structures and morphologies of precipitates.展开更多
A combinatorial approach was applied to investigating the influence of Fe content on the microstructures and properties of Ti6Al4V alloy.A diffusion couple was manufactured with Ti6Al4V and Ti6Al4V20Fe alloys and anne...A combinatorial approach was applied to investigating the influence of Fe content on the microstructures and properties of Ti6Al4V alloy.A diffusion couple was manufactured with Ti6Al4V and Ti6Al4V20Fe alloys and annealed at 1000°C for 600 h to obtain a wide range of compositions.By combining electron probe micro-analysis(EPMA),scanning electron microscopy(SEM)and nanoindentation,the relationships between composition and microstructure as well as hardness were determined.It is found that after aging the Ti6Al4V5Fe sample contains reasonable(about 55%)volume fraction of fineαphase and shows the peak hardness among the Ti6Al4VxFe alloys.Therefore,it is a promising candidate for the development of titanium alloys.HAADF-STEM and XRD reveal that after quenching from the singleβphase field,the metastableα''lamellae form in the Ti6Al4V5Fe alloy,and on subsequent isothermal aging,theα''lamellae become coarse and act as precursors/preferential nucleation sites for the stableαphase.展开更多
In this work,we have systematically investigated precipitation ofβ’-Mg3Sn phase on intrinsic stacking faults I1 and I2 in a Mg-9.8 wt%Sn alloy using aberration-corrected scanning transmission electron microscopy.All...In this work,we have systematically investigated precipitation ofβ’-Mg3Sn phase on intrinsic stacking faults I1 and I2 in a Mg-9.8 wt%Sn alloy using aberration-corrected scanning transmission electron microscopy.All observed I1 faults are generated by the dissociation of c+a perfect dislocations and bounded by Frank partial dislocations having a Shockley component.Precipitation ofβ’on I1 involves a shear of 1/3<0110>α,similar to its formation directly from theα-Mg matrix.Theβ’phase often nucleates at one end of an I1 fault due to the interaction between shear strain fields ofβ’and the Shockley component of the Frank partial at that end,and subsequently grows towards the other end of the fault.When theβ’reaches to the other end,the Shockley partial bounding the lengthening end of theβ’reacts with the Frank partial bounding the fault,generating an a perfect dislocation that can glide away from the precipitate and the fault.The observed I2 faults are generated by the dissociation of a perfect dislocations and bounded by Shockley partials.Precipitation ofβ’on I2 does not need a shear of 1/3<01-10>α,since the pre-existing I2 fault already provides an ABCA four-layer structure ofβ’.Thickening of theβ’that has already formed on the I2 involves the successive occurrence of three crystallographically equivalent shears of 1/3<01-10>αon every second(0002)αplane of theα-Mg matrix.Although this thickening mechanism is similar to that of theβ’formed directly from theα-Mg matrix,an a perfect dislocation will be produced when theβ’is thickened to eight layers,and it can again glide away from the precipitate and the fault.展开更多
基金supported by the National Natural Science Foundation of China(52073030).
文摘Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic structure,herein,we have combined high-throughput first-principles calculations and CALPHAD,as well as aberration-corrected HAADF-STEM experiments.Employing the special quasi-random structure(SQS)and supercell approximation(SPA)methods to simulate the local disorder on Al-Cu sub-lattices,we find that none of the present models can satisfy the phase stability in Al-Li-Cu ternary system based on temperature-dependent convex hull analysis.Using the cluster expansion(CE)formulas,structural predic-tions derived from the five-frame models were performed.Subsequently,by introducing the vibrational contribution to the free energy at aging temperatures,we proposed a novel ground-state T 1 structure that maintains a coherent relationship with Al-matrix at the<112>Al orientation.The underlying phase transition between the variants of T 1 precipitates was further discussed.By means of ab initio molecular dynamics(AIMD)simulations,we resolved the controversy regarding the number of atomic layers con-stituting the T 1 phase and acknowledged the existence of Al-Li corrugated layers.The root cause of this structural distortion is triggered by atomic forces and bondings.Our work can have an positive impact on the novel fourth generation of Al-Cu-Li alloy designs by engineering the T 1 strengthening phase.
文摘本论文使用球差校正的高角环形暗场扫描透射电镜(Aberration-Corrected High-Angle Annular Dark-Field Scanning Transmission Electron Microscopy,HAADF-STEM)结合选区电子衍射(Selected Area Electron Diffraction,SAED)技术系统表征了Mg-19.6 wt.%Gd合金300℃等温时效100 h后的时效析出行为。研究结果表明,Mg-19.6 Gd合金时效后期析出的平衡相为β-Mg5Gd。β-Mg5Gd相为fcc结构(空间群:■;晶格参数:a=22.34?),呈透镜状。β-Mg5Gd相具有一个■的惯习面,它们沿■3个方向均匀分布。β-Mg5Gd相在β1-Mg3Gd中形核,并由内而外生长取代β1相。β相与β1,以及与α-Mg基体都是完全共格的,其与β1相、基体的取向关系为[110]β//[110]β1//[0001]α;■。
基金financially supported by the National Key R&D Program of China(No.2021YFC2202300)the National Natural Science Foundation of China(NSFC)(No.51974258)the National College Students Innovation and Entrepreneurship Training Program(No.S202210699134).
文摘Gold-platinum(Au-Pt)alloy has aroused considerable attention due to its ultra-low magnetic susceptibility(MS)in testing mass(TM)on spacecraft.However,the effect of Au content on the properties of the alloy has not yet been understood.In this study,the composition design of Au-Pt alloy with ultra-low MS was achieved through density functional theory(DFT)and experimental methods.The elastic,thermal properties and electronic structure were systematically investigated,the composition range was further optimized and Au75Pt25 was determined to be the most suitable alloy for TM material.The phase composition of this alloy after cold rolling and solid solution was characterized,indicating a single-phase FCC structure.In addition,there is a good validation between the experimental Vickers hardness and the DFT results.This work provides new insights into the compositional optimization of Au-Pt alloys and lays the foundation for alloy development.
文摘基于像差校正扫描透射电子显微学和第一性原理计算,研究了van der Waals(范德瓦尔斯)层状β-In_(2)Se_(3)中堆垛缺陷的原子构型。结果表明,在2Hβ-In_(2)Se_(3)中存在大量的置换型层错(RSF)和滑移型层错(SSF),发现了一种在热力学上易自发形成的T相滑移型堆垛层错(tSSF);在3Rβ-In_(2)Se_(3)中只观察到一种能量较高的滑移型层错;2H和3Rβ-In_(2)Se_(3)以界面连续过渡的方式发生相分离。本文还构建9种β-In_(2)Se_(3)潜在的堆垛层错构型,并计算了相应的堆垛层错能并从能量角度分析了堆垛层错的成因。最后,指出建立分类术语描述类van der Waals层状材料堆垛层错的必要性。
基金financially supported by the National Natural Foundation China(51671118)the Science and Technology Commission of Shanghai Municipality(16520721800 and 16DZ2260601)+2 种基金Young Elite Scientists Sponsorship Program By CAST(2017QNRC001)the “111” projects(D16002 and D17002)Program for Professor of Special Appointment(Eastern Scholar)by Shanghai Municipal Education Commission(No.TP2015040)
文摘A hitherto unreported long-period stacking-ordered(LPSO) phase, designated 12 R, was observed in a Mg80Ni5Y15(at.%) alloy. Microstructure was investigated by electron diffraction and high-angle annular dark-field scanning transmission electron microscopy. Results show that the 12 R has a trigonal lattice(a = b = 1.112 nm, c = 3.126 nm, α = β = 90°, and γ = 120°). Unit cell of the 12 R is consisted of three ABCAtype building blocks and each building block contains dominant Ni6Y8-type building clusters. A sound structural model is proposed based on relative positions of Ni6Y8clusters in neighboring building blocks.
基金the Natural Science Foundation of Jiangsu Province,China(No.BK20201035)the Talent Research Fund in Nanjing Institute of Technology,China(No.YKJ201957)+1 种基金the National Natural Science Foundation of China(Nos.51871035,52001159)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Nos.20KJB430016,20KJB430012).
文摘The effect of pre-straining on the structure and formation mechanism of precipitates in an Al−Mg−Si−Cu alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM).Elongated and string-like precipitates are formed along the dislocations in the pre-strained Al−Mg−Si−Cu alloy.The precipitates formed along the dislocations exhibit three features:non-periodic atomic arrangement within the precipitate;Cu segregation occurring at the precipitate/α(Al)interface;different orientations presented in one individual precipitate.Four different formation mechanisms of these heterogeneous precipitates were proposed as follows:elongated precipitates are formed independently in the dislocation;string-like precipitates are formed directly along the dislocations;different precipitates encounter to form string-like precipitates;precipitates are connected by other phases or solute enrichment regions.These different formation mechanisms are responsible for forming different atomic structures and morphologies of precipitates.
基金Project(2014CB644000)supported by the National Basic Research Program of ChinaProject(2016YFB0701301)supported by the National Key Technology R&D Program of China+1 种基金Projects(51371200,51671218)supported by the National Natural Science Foundation of ChinaProject supported by State Key Laboratory of Powder Metallurgy,Central South University,China
文摘A combinatorial approach was applied to investigating the influence of Fe content on the microstructures and properties of Ti6Al4V alloy.A diffusion couple was manufactured with Ti6Al4V and Ti6Al4V20Fe alloys and annealed at 1000°C for 600 h to obtain a wide range of compositions.By combining electron probe micro-analysis(EPMA),scanning electron microscopy(SEM)and nanoindentation,the relationships between composition and microstructure as well as hardness were determined.It is found that after aging the Ti6Al4V5Fe sample contains reasonable(about 55%)volume fraction of fineαphase and shows the peak hardness among the Ti6Al4VxFe alloys.Therefore,it is a promising candidate for the development of titanium alloys.HAADF-STEM and XRD reveal that after quenching from the singleβphase field,the metastableα''lamellae form in the Ti6Al4V5Fe alloy,and on subsequent isothermal aging,theα''lamellae become coarse and act as precursors/preferential nucleation sites for the stableαphase.
基金National Natural Science Foundation of China(51771036,51131009 and 51421001)National Key Research and Development Program of China(2016YFB0700402)+2 种基金Graduate Student Research Innovation Project of Chongqing Universitysupport of the“111”Project(B16007)by the Ministry of Education and the State Administration of Foreign Experts Affairs of Chinasupported by the Australian Research Council。
文摘In this work,we have systematically investigated precipitation ofβ’-Mg3Sn phase on intrinsic stacking faults I1 and I2 in a Mg-9.8 wt%Sn alloy using aberration-corrected scanning transmission electron microscopy.All observed I1 faults are generated by the dissociation of c+a perfect dislocations and bounded by Frank partial dislocations having a Shockley component.Precipitation ofβ’on I1 involves a shear of 1/3<0110>α,similar to its formation directly from theα-Mg matrix.Theβ’phase often nucleates at one end of an I1 fault due to the interaction between shear strain fields ofβ’and the Shockley component of the Frank partial at that end,and subsequently grows towards the other end of the fault.When theβ’reaches to the other end,the Shockley partial bounding the lengthening end of theβ’reacts with the Frank partial bounding the fault,generating an a perfect dislocation that can glide away from the precipitate and the fault.The observed I2 faults are generated by the dissociation of a perfect dislocations and bounded by Shockley partials.Precipitation ofβ’on I2 does not need a shear of 1/3<01-10>α,since the pre-existing I2 fault already provides an ABCA four-layer structure ofβ’.Thickening of theβ’that has already formed on the I2 involves the successive occurrence of three crystallographically equivalent shears of 1/3<01-10>αon every second(0002)αplane of theα-Mg matrix.Although this thickening mechanism is similar to that of theβ’formed directly from theα-Mg matrix,an a perfect dislocation will be produced when theβ’is thickened to eight layers,and it can again glide away from the precipitate and the fault.
