本期包含金屬材料領域論文22篇,涵蓋了鋁合金、高溫合金、記憶合金、鈦合金、銅合金、鎂合金以及高熵合金等領域,國內(nèi)科研單位包括東北大學、武漢大學、香港科技大學、中國科學院金屬研究所、天津大學、南京工業(yè)大學、南京大學、重慶大學、北京科技大學、上海大學等(通訊作者單位)。
ACTA Vol. 195, 15 Aug. 2020, P109-122
Ab initio-based investigation of phase transition path and magnetism of Ni–Mn–In alloys with excess Ni or Mn
含過量Ni或Mn的Ni-Mn-In合金相變路徑及磁性的從頭算研究
Xinzeng Liang, Jing Bai?, Jianglong Gu, Jinlong Wang, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao?, Liang Zuo
Jing Bai:baijing@neuq.edu.cn,東北大學
Xiang Zhao:zhaox@mail.neu.edu.cn,東北大學
https://doi.org/10.1016/j.actamat.2020.05.049
摘要
本文通過使用從頭算方法揭示了含過量Ni或Mn(Ni24+xMn12In12-x、Ni24+xMn12-xIn12和Ni24Mn12+xIn12-x)的Ni-Mn-In合金相變路徑和磁性。結果表明,Ni24+xMn12In12-x合金中過量Ni原子傾向于相互靠近,而Ni24+xMn12-xIn12和Ni24Mn12+xIn12-x合金中過量Ni(Mn)原子傾向于相互遠離。三種合金體系的晶格常數(shù)隨原子半徑的變化基本相同。過量的Ni降低了鐵磁奧氏體(FA)以及6M和NM馬氏體的穩(wěn)定性。同時,過量Ni的存在降低了居里溫度(TC),但提高了馬氏體相變溫度(TM)。相比之下,過量Mn致使FA相不穩(wěn)定,但6M和NM相更加穩(wěn)定。過量Mn對TM的影響與過量Ni相似,并且影響更大,但對TC的影響較弱。實驗確定了馬氏體相變的臨界成分和馬氏體相變路徑。FA相的最大總磁矩出現(xiàn)在Mn過量組分中,而最小總磁矩出現(xiàn)在Ni過量組分中。6M和NM相的總磁矩變化趨勢與FA相相反。上述結果有望為Ni-Mn-In合金的相圖和磁性能的預測提供參考。
英文摘要
Herein, we have revealed the phase transition path and magnetic properties of Ni–Mn–In alloys with excess Ni or Mn (Ni24+xMn12In12-x, Ni24+xMn12-xIn12 and Ni24Mn12+xIn12-x) by using ab initio calculations. It is demonstrated that excess Ni atoms prefer to be adjacent to each other for the Ni24+xMn12In12-x alloys, whereas excess Ni (Mn) atoms tend to keep away from each other for the Ni24+xMn12-xIn12 and Ni24Mn12+xIn12-x alloys. The variation of the lattice constants, which are dominated by the atomic radius, are basically the same for the three alloy systems. Excess-Ni decreases the stability of the ferromagnetic austenite (FA) as well as the 6M and NM martensites. Meanwhile, the Curie temperature (TC) is reduced but the martensitic transformation temperature (TM) is increased due to the presence of excess-Ni. In comparison, excess-Mn destabilizes the FA phase, but stabilizes the 6M and NM phases. Excess-Mn has a similar impact on the increase of TM as that of excess-Ni, but has a weak effect on TC, but increases TM. The critical composition of the martensitic transformation and martensitic transition path are determined. The highest total magnetic moment of the FA phase appears with Mn-excess compositions whilst the smallest total magnetic moment is found with Ni-excess compositions. The changes of the total magnetic moments for the 6M and NM phases demonstrate an opposite trend to that of FA phase. The above results are expected to provide information for the prediction of phase diagram and magnetic properties of Ni–Mn–In alloys.
ACTA Vol. 195, 15 Aug. 2020, P123-131
Precipitate formation in aluminium alloys Multi-scale modelling approach
鋁合金中析出相的多尺度模擬方法
David Kleiven, Jaakko Akola?
Jaakko Akola:jaakko.akola@ntnu.no
https://doi.org/10.1016/j.actamat.2020.05.050
摘要
在跨原子和中尺度模型的多尺度方法的基礎上,利用理論參數(shù)構建了三元Al-Mg-Si合金模型。首先,基于電子結構密度泛函模擬的數(shù)據(jù),建立了原子結構(FCC晶格)總能量的團簇擴展模型。將此參數(shù)化方法與原動力學蒙特卡羅方法相結合,得到了自由能隨溶質(zhì)(Mg,Si)濃度和無序度的變化曲線。此外,利用線彈性理論集成自由能、表面張力和應變能,建立了中尺度相場模型。該方法的應用結果表明,具有(100)晶面的片層狀MgSi相是Al基體中一個非常穩(wěn)定的溶質(zhì)偏聚結構。此外,相場模型表明,MgSi沉淀首先析出為針狀(FCC),并于之后轉(zhuǎn)變?yōu)榈?beta;〃型沉淀,而β〃型沉淀是由Mg柱平移1/2晶格矢量而形成的。結果表明,即使在沒有空位的情況下,溶質(zhì)也會偏聚形成針狀MgSi(沉淀物),這是Al-Mg-Si合金的一個固有性質(zhì),而空位是最終轉(zhuǎn)變形成β〃沉淀物的基礎。
英文摘要
Ternary Al–Mg–Si alloys have been modelled based on a multi-scale approach that spans across atomistic and mesoscale models and uses theoretically determined parameters. First, a cluster expansion model for total energy has been trained for atomistic configurations (FCC lattice) based on the data from density functional simulations of electronic structure. Free energy curves as a function of solute (Mg, Si) concentrations and disorder have been obtained by using this parameterisation together with meta-dynamics Monte Carlo sampling. In addition, free energy data, surface tensions as well as strain energy using the linear elasticity theory have been collected to be combined for a mesoscale phase-field model. The application of this approach shows that the formation of a layered MgSi phase, with (100) planes, is a particularly stable solute aggregation motif within the Al host matrix. Moreover, the phase-field model demonstrates that the preferred shape of the MgSi precipitates is needle-like (in FCC), and they can act as precursors for the important and well-known β″-type precipitates which are formed by translating one Mg column by a 1/2 lattice vector. The results provide theoretical evidence that the solute aggregation into needle-like MgSi domains (precipitates) is an inherent property of Al-Mg-Si alloys, and that it takes place even without the presence of vacancies which is a precondition for the eventual formation β″ precipitates.
ACTA Vol. 195, 15 Aug. 2020, P132-140
Development of a heterogeneous nanostructure through abnormal recrystallization of a nanotwinned Ni superalloy
納米孿晶鎳基高溫合金異常再結晶導致的納米結構非均勻化
Joel A. Bahena, Nathan M. Heckman, Christopher M. Barr, Khalid Hattar, Brad L.Boyce, Andrea M. Hodge?
Andrea M. Hodge:ahodge@usc.edu
https://doi.org/10.1016/j.actamat.2020.05.057
摘要
本文通過粗晶鎳基高溫合金中的異常再結晶現(xiàn)象發(fā)現(xiàn)了非均勻納米結構的形成。通過儲能不均勻分布濺射制備Inconel 725合金薄膜,并在730℃進行時效處理,在材料厚度上觀察到晶粒尺寸和形貌的獨特組合。在轉(zhuǎn)變后的顯微組織中形成了三個不同的區(qū)域,異常粗大的晶粒位于納米晶和納米孿晶區(qū)域之間。為了研究向非均勻結構轉(zhuǎn)變,晶體學取向和時效8h組織演變過程中元素的分布以及沉淀行為。通過實驗觀察和本研究的詳細分析,可以利用現(xiàn)有的方法進一步拓展當前非均勻納米結構材料的設計空間。
英文摘要
This work explores the development of a heterogeneous nanostructured material through leveraging abnormal recrystallization, which is a prominent phenomenon in coarse-grained Ni-based superalloys. Through synthesis of a sputtered Inconel 725 film with a heterogeneous distribution of stored energy and subsequent aging treatments at 730°C, a unique combination of grain sizes and morphologies was observed throughout the thickness of the material. Three distinct domains are formed in the aged microstructure, where abnormally large grains are observed in-between a nanocrystalline and a nanotwinned region. In order to investigate the transitions towards a heterogeneous structure, crystallographic orientation and elemental mapping at interval aging times up to 8 h revealed the microstructural evolution and precipitation behavior. From the experimental observations and the detailed analysis of this study, the current methodology can be utilized to further expand the design space of current heterogeneous nanostructured materials.
ACTA Vol. 195, 15 Aug. 2020, P141-150
Effects of grain size on fatigue crack growth behaviors of nanocrystalline superelastic NiTi shape memory alloys
晶粒尺寸對納米晶超彈性NiTi形狀記憶合金疲勞裂紋擴展行為的影響
Junyu Chen, Hao Yin?, Qingping Sun?
Hao Yin:yinhao@whu.edu.cn,武漢大學
Qingping Sun:meqpsun@ust.hk,香港科技大學
https://doi.org/10.1016/j.actamat.2020.05.008
摘要
本文研究了平均晶粒尺寸為10、30、60和235nm的納米晶超彈性NiTi形狀記憶合金疲勞裂紋擴展與晶粒尺寸的關系。試樣拉伸過程中同時測量了疲勞裂紋擴展、載荷位移響應和溫度場。結果表明,當晶粒尺寸從10增加到235nm時,疲勞裂紋擴展速率(da/dN)下降了10倍。通過對斷后斷口疲勞條紋間距的直接觀察,證實了晶粒尺寸對疲勞裂紋擴展的顯著影響。結果表明,晶粒尺寸的增加顯著地提高了材料的相變和塑性,從而增強了裂紋尖端屏蔽(Ksh),進而降低了疲勞裂紋擴展的有效驅(qū)動力(ΔKeff)。從外加Kapp中減去相變和塑性變形引起的Ksh,即得到有效的裂紋尖端疲勞驅(qū)動力ΔKeff。在沒有屏蔽效應的情況下,不同晶粒尺寸試樣的da/dN-ΔKeff曲線幾乎成一條曲線,該曲線可能代表NiTi的固有疲勞特性。由于屏蔽了晶粒尺寸與相變和塑性變形的影響,因此,可明顯觀察到的超彈性NiTi-SMAs中疲勞裂紋擴展抗力與晶粒尺寸的相關關系。
英文摘要
The grain size (GS) dependence of fatigue crack growth in nanocrystalline superelastic NiTi shape memory alloys (SMAs) with the average GS of 10, 30, 60 and 235 nm is investigated. Synchronized measurements of the fatigue crack growth, load-displacement response and temperature field of the compact tension specimens are performed. It is found that the fatigue crack growth rate (da/dN) is monotonically decreased by 10 times when the GS is increased from 10 to 235 nm. The significant GS effect on the fatigue crack growth is also confirmed by the direct observation of fatigue striation spacing on the postmortem fracture surface. It is shown that the increase of the GS significantly enhances the phase transition and plasticity of the material and therefore enhances the crack-tip shielding (Ksh) which reduces the effective driving force (ΔKeff) of the fatigue crack growth. Subtracting Ksh due to phase transition and plastic deformation from the external applied Kapp, the effective crack-tip fatigue driving force ΔKeff is obtained. The da/dN-ΔKeff curves for different GS specimens then almost collapse onto a single curve which may represent an intrinsic fatigue property of the NiTi in the absence of the shielding effects. Therefore the observed apparent GS dependence of the fatigue crack growth resistance in the superelastic NiTi SMAs is mainly caused by the shielding effect from the GS dependent phase transition and plastic deformation.
ACTA Vol. 195, 15 Aug. 2020, P151-162
Diffusional-displacive transformation in a metastable β titanium alloy and its strengthening effect
亞穩(wěn)β鈦合金的擴散-切變型相變及其強化效應
Lu Qi, Suyun He, Chunjin Chen, Binbin Jiang, Yulin Hao, Hengqiang Ye, Rui Yang, Kui Du?
Kui Du:kuidu@imr.ac.cn,中國科學院金屬研究所
https://doi.org/10.1016/j.actamat.2020.05.058
摘要
擴散-切變型相變通常與材料的力學性能相關,例如高強度。因此,從物理和應用的角度來研究相變的結構演化具有重要意義。通過結合原子分辨電子顯微鏡、EDS和第一性原理計算,在原子水平上定量表征了亞穩(wěn)態(tài)β-Ti合金時效過程中β→α?→α連續(xù)相轉(zhuǎn)變過程。這種連續(xù)相變的機理是在結構和成分向平衡態(tài)連續(xù)轉(zhuǎn)變過程中,β相成分一直處于波動狀態(tài)。此外,產(chǎn)生的新相導致析出物晶格錯位,從而在析出相周圍產(chǎn)生相干應變場。而共格應變場顯著提高了時效后合金硬度,研究結果對優(yōu)化熱處理工藝和提高材料力學性能具有重要作用。
英文摘要
Diffusional-displacive transformations are generally associated with mechanical properties of materials such as high strength. Understanding structure evolution of these transformations is of great interests from both physics and application perspectives. By combining atomic resolution electron microscopy, energy dispersive spectroscopy and first principles calculations, a continuous β→α?→α transformation process has been quantitatively characterized at the atomic level in a metastable β-Ti alloy during aging treatment. The transformation is revealed to develop by a novel mechanism involving continuous structural and compositional changes towards the equilibrium assisted by compositional fluctuation in the β matrix. Moreover, the product phase induces a precipitate-matrix lattice mismatch, thus produces a coherency strain field surrounding the precipitates. The coherent strain field contributes significantly to the increasing hardness of the alloy after aging. These results have great potential for tailoring thermomechanical treatment routes and improving mechanical properties of materials.
ACTA Vol. 195, 15 Aug. 2020, P109-122
High pressure torsion of Cu–Ag and Cu–Sn alloys Limits for solubility and dissolution
Cu-Ag和Cu-Sn合金的高壓扭轉(zhuǎn)溶解和分解極限
B. B. Straumal?, A. R. Kilmametov, B. Baretzky, O. A. Kogtenkova, P. B. Straumal, L. Lityńska-Dobrzyńska, R. Chulist, A. Korneva, P.Zi?ba
B. B. Straumal:straumal@issp.ac.ru
https://doi.org/10.1016/j.actamat.2020.05.055
摘要
本文研究了含3,5,8,10%Ag和14%Sn的二元銅合金在室溫下的高壓扭轉(zhuǎn)(HPT)行為。首先,Cu-Ag合金在320-800℃的12個不同溫度下進行退火,Cu-14wt.%Sn在310-500℃的9個不同溫度下進行退火。在HPT之前,0-8wt.%銀含量的Cu-Ag合金由Cu基體和Ag析出粒子組成。Cu-14wt.%Sn合金由銅基體和含錫量為0~14wt.%Sn的ε或δ Hume-Rothery金屬間化合物析出相組成。在柱塞旋轉(zhuǎn)約1.5次后,合金元素的css在基體中的濃度趨于穩(wěn)定,測定的css值分別為5.5±0.1wt.%Ag和13.1±0.1wt.%Sn。當Cu基體中的初始濃度cinit低于css(cinit
英文摘要
The high-pressure torsion (HPT) of binary copper alloys with 3, 5, 8, 10 wt. % Ag and 14 wt. % Sn has been studied at room temperature THPT. Before HPT, the Cu–Ag alloys have been annealed at 12 different temperatures between 320 and 800 °C and Cu–14 wt. % Sn has been annealed at 9 different temperatures between 310 and 500 °C. Thus, before HPT the Cu–Ag alloys consisted of Ag-particles in the Cu-based matrix with silver content cinit from almost zero to 8 wt.%. The Cu–14 wt. % Sn samples had Cu-based matrix with tin concentration cinit from almost zero to 14 wt.% Sn and precipitates of ε or δ Hume-Rothery intermetallic phases. After about 1.5 plunger rotations a certain steady-state concentration css of the alloying element is reached in the matrix. The measured css values were 5.5±0.1 wt. % Ag and 13.1±0.1 wt. % Sn. If the initial concentration cinit in Cu matrix was below css (cinit < css), it increased towards css during HPT. If cinit > css it decreased towards css. We observed that css did not depend on cinit in broad interval of cinit and was, therefore, equifinal. The equifinal css values corresponded to the certain equilibrium solubilities of silver and tin in Cu matrix and allowed to estimate the (elevated) effective temperature as Teff (Ag) = 700±10 °C and Teff (Sn) = 400±10 °C, respectively. The observed phenomena are discussed using the ideas of non-equilibrium thermodynamics of open systems. During HPT the decomposition of a solid solution competed with dissolution of precipitates. As a result, a dynamic equilibrium established between precipitation and dissolution at steady-state deformation stage. In this dynamic equilibrium a certain steady-state concentration css of the alloying element is reached in the matrix. In Cu-based alloys, the obtained Teff is always higher than THPT and correlates with activation enthalpy of dopant diffusion in Cu. Other HPT-driven phenomena such as accelerated mass transfer, intermetallic phase formation, grain boundary faceting and grain boundary segregation are taken into account to evaluate the effective temperature Teff.
ACTA Vol. 195, 15 Aug. 2020, P199-208
Solute-dislocation interactions and creep-enhanced Cu precipitation in a novel ferritic-martensitic steel
新型鐵素體-馬氏體鋼中的溶質(zhì)-位錯相互作用導致銅沉淀析出的蠕變強化
BoXiao, Lianyong Xu?, Cyril Cayron, Jing Xue, Gang Sha, Roland Logé
Lianyong Xu:xulianyong@tju.edu.cn,天津大學
https://doi.org/10.1016/j.actamat.2020.05.054
摘要
近年來,G115鋼因其在下一代超臨界電廠的應用而受到越來越多的關注。G115鋼在蠕變過程中,由于其高位錯密度和板條馬氏體界面,溶質(zhì)與位錯的相互作用導致了獨特的組織演變,形成了致密的富銅析出相(CRPs)和M23C6碳化物。通過原子探針層析顯示,發(fā)現(xiàn)Mn優(yōu)先與CRPs結合,這可能是由于Mn原子降低了成核的臨界能量。溶質(zhì)拖曳和沉淀釘扎效應促進了蠕變早期位錯網(wǎng)絡的形成。與時效G115鋼相比,長期蠕變變形加速了CRPs的粗化。溶質(zhì)沿位錯、位錯網(wǎng)絡和板條邊界的快速擴散顯著增加了CRP粗化動力學。顆粒粗化降低了釘扎強度,并導致長蠕變階段位錯密度降低及位錯網(wǎng)絡消失。本研究結果加深了對G115鋼蠕變過程中CRP演變的認識,為設計具有優(yōu)良蠕變強度的新型耐熱鋼提供了指導。
英文摘要
G115 steel has gained a growing interesting recently for its use in next-generation ultra-supercritical power plant applications. Due to the high densities of dislocations and lath martensite boundaries in G115 steel, interactions between solutes and dislocations result in unique microstructural evolution during creep with the formation of dense Cu-rich precipitates (CRPs) and M23C6 carbides. Atom-probe tomography reveals that Mn is preferentially associated with CRPs, probably because the Mn atoms reduce the critical energy of nucleation. Solute-dragging and precipitate-pinning effects enhance the formation of dislocation network during earlier creep deformation. Compared with aged G115 steel, long-term creep deformation accelerates the coarsening of CRPs. The fast diffusion of solutes along dislocations, dislocation network walls, and lath boundaries significantly increases the CRP coarsening kinetics. Particle coarsening reduces the pinning strength, causing the dislocation density to decrease and the dislocation network to disappear during long creep stages. Our results enhance our understanding of CRP evolution in G115 steel during creep and provide a guide for the design of novel heat-resistant steels with excellent creep strength.
ACTA Vol. 195, 15 Aug. 2020, P240-251
Strong and plastic metallic composites with nanolayered architectures
兼具強韌的人工構筑層狀納米結構金屬復合材料
Z. H. Cao?, W. Sun, Y. J. Ma, Q. Li, Z. Fan, Y. P. Cai, Z. J. Zhang, H. Wang, X. Zhang, X. K. Meng?
Z. H. Cao:zhenhuacao@njtech.edu.cn,南京工業(yè)大學
X. K. Meng:mengxk@nju.edu.cn,南京大學
https://doi.org/10.1016/j.actamat.2020.04.061
摘要
納米結構的金屬和合金通常具有很高的強度,但是由于晶界擴散和滑移的增強,應變硬化能力很差。本文通過引入堅硬且穩(wěn)定的“人造”相間析出區(qū)(IBZ),構造出了均勻納米晶Cu/Ta層狀結構(ENG)和梯度納米晶Cu/Ta層狀結構(GNG)。得益于強韌IBZ對位錯滑移的限制作用以及共同變形,ENG樣品均勻延伸率達到了70%,屈服強度超過了1GPa。由于軟硬層間強烈的應變配分,GNG樣品展現(xiàn)出了顯著的線性應變硬化現(xiàn)象,硬化指數(shù)為1。基于實驗和分子動力學模擬結果分析,隨著應變的增加,GNG納米復合材料的變形機制由不全位錯的發(fā)射演變?yōu)槲诲e在界面的塞積。本文的研究表明,具有“人造”IBZ的異質(zhì)結構為強韌材料的設計提供了新的可能。
英文摘要
Nanostructured metals and alloys are generally strong but lack strain hardening due to enhanced grain boundary diffusion and sliding. Here, equal nanograined (ENG) and gradient nanograined (GNG) layered Cu/Ta architectures were acquired by introducing a hard and stable “artificial” interphase boundary zone (IBZ). The ENG architecture produced uniform plastic strain reaching 70% and high yield strength exceeding 1 GPa, which is attributed to the constraint effect of the tough IBZ on dislocation slip mediated co-deformation. The GNG architecture exhibited a remarkable linear strain hardening with hardening exponent of 1 due to the strong strain partitioning between soft and hard layers. The dominant deformation mechanism of the GNG nanocomposite evolves from partial dislocation emission to dislocation accumulation at interface with increasing strain based on the results from experiments and molecular dynamics simulations. This finding demonstrates that heterostructure with “artificial” IBZ may offer an alternative approach to design strong and tough materials.
ACTA Vol. 195, 15 Aug. 2020, P263-273
Evaluating the orientation relationship of prismatic precipitates generated by detwinning in Mg alloys
Mg合金中去孿晶過程產(chǎn)生的棱柱形析出的位相關系評估
Feiya Liu, Renlong Xin?, Ming-Xing Zhang, María Teresa Pérez-Prado, Qing Liu
Renlong Xin:rlxin@cqu.edu.cn,重慶大學
https://doi.org/10.1016/j.actamat.2020.05.031
摘要
目前普遍認為Mg合金中的棱柱形析出比在基面上形成的析出相具有更強的強化效果。然而,在大部分無稀土元素添加的Mg合金中,析出一般發(fā)生在基面上。最近的研究表明,{10-12}孿晶化、時效和去孿晶的耦合過程(TAD)會促進Mg-Al合金中的棱柱形析出,具體機理目前還不清楚。本工作旨在從理論和實驗方面評估TAD樣品中棱柱形析出和去孿晶基體之間可能的晶體學位相關系,以闡明析出形成的機理。本文提出了一個以晶體學為基礎的算法,用來預測此種位相關系,隨后用TEM實驗結果對預測結果進行驗證。實驗中確定了Mg17Al12析出和α-Mg-Al基體的三種新的位相關系,在考慮了析出在孿晶界3.69°的旋轉(zhuǎn)后,算法的預測結果與實驗結果十分吻合。同時,提出的算法也在其他TAD處理的無稀土元素添加的Mg合金中得到了驗證,包括Mg-Sn-Zn, Mg-Al-Ca, Mg-Zn和Mg-Ca-Zn體系。此工作為Mg合金中棱柱形析出和基體間的位向關系提供了更清晰的證據(jù),對于充分研究棱柱形析出的強化效果具有重要意義。
英文摘要
It is commonly accepted that prismatic precipitates in Mg alloys are more potent strengtheners than the ones formed on basal planes. However, in most rare-earth (RE) free Mg alloys, precipitation commonly occurs on basal planes. Recent results showed that coupling {10-12} twinning, aging and detwinning (a process termed TAD) promotes prismatic precipitation in Mg-Al alloys by a mechanism that remains unclear. The present work aims to theoretically and experimentally evaluate possible crystallographic orientation relationships (ORs) between the prismatic precipitates and the detwinned matrix in TAD processed samples in order to understand their formation mechanism. A crystallography-based algorithm is proposed to predict such ORs and the predictions are subsequently validated through experimental observation in a transmission electron microscopy (TEM). Three new ORs between Mg17Al12 precipitates and the α-Mg-Al matrix are experimentally determined, which agree well with the predictions of the proposed algorithm after considering the 3.69° rotation of precipitates at twin boundaries. Additionally, the proposed algorithm is validated in other RE free Mg alloys produced via the TAD process, including Mg-Sn-Zn, Mg-Al-Ca, Mg-Zn and Mg-Ca-Zn systems. This work provides a clearer understanding of the ORs between prismatic precipitates and the matrices of Mg alloys that is deemed critical to fully exploit their potential for precipitation hardening.
ACTA Vol. 195, 15 Aug. 2020, P274-281
Formation of two glass phases in binary Cu-Ag liquid
二元Cu-Ag液相中兩種玻璃相的形成
Qi An?, William L.Johnson?, Konrad Samwer, Sydney L.Corona, William A.GoddardIII?
Qi An:qia@unr.edu
William L.Johnson:wlj@caltech.edu
William A.GoddardIII:wag@caltech.edu
https://doi.org/10.1016/j.actamat.2020.05.060
摘要
玻璃化轉(zhuǎn)變既可以被稱作是動力學轉(zhuǎn)變(因為存在動力學的急劇下降),也可以描述為熱力學相變。為了研究Cu-Ag液體中玻璃化轉(zhuǎn)變的物理根源,本文對3200到2048000個原子的體系進行分子動力學模擬。出人意料的是,研究人員確定了從液態(tài)向亞穩(wěn)異質(zhì)類固態(tài)相的一級凍結轉(zhuǎn)變(G-glass),這種轉(zhuǎn)變是當過冷液體在熔點溫度以下很大過冷度條件下等溫演化的結果。相反,當液體以~1011 K/sec的冷卻速度快速連續(xù)冷卻至室溫時,會形成更加均勻的類液態(tài)玻璃(L-glass)。本文報道了L-G轉(zhuǎn)變的熱力學描述,并對G-glass中異質(zhì)結構的相關長度進行了表征。G-glass的剪切模量遠遠高于L-glass,表明一級G-G轉(zhuǎn)變與G-glass中涉及元素構型激發(fā)的長程彈性密切相關。
英文摘要
The glass transition is alternatively described as either a dynamic transition in which there is a dramatic slowing down of the kinetics, or as a thermodynamic phase transition. To examine the physical origin of the glass transition in fragile Cu-Ag liquids, we employed molecular dynamics (MD) simulations on systems in the range of 32,000 to 2,048,000 atoms. Surprisingly, we identified a 1st order freezing transition from liquid (L) to metastable heterogenous solid-like phase, denoted as the G-glass, when a supercooled liquid evolves isothermally below its melting temperature at deep undercooling. In contrast, a more homogenous liquid-like glass, denoted as the L-glass, is achieved when the liquid is quenched continuously to room temperature with a fast cooling rate of ~1011 K/sec. We report a thermodynamic description of the L-G transition and characterize the correlation length of the heterogenous structure in the G-glass. The shear modulus of the G-glass is significantly higher than the L-glass, suggesting that the first order G-G transition is linked fundamentally to long-range elasticity involving elementary configurational excitations in the G-glass.
ACTA Vol. 195, 15 Aug. 2020, P304-316
Grain boundary diffusion in CoCrFeMnNi high entropy alloy: Kinetic hints towards a phase decomposition
CoCrFeMnNi高熵合金晶界擴散:動力學揭示相分解
Marcel Glienke, Mayur Vaidya?, K. Gururaj, Lydia Daum, Bengü Tas, Lukasz Rogal, K. G. Pradeep, Sergiy V. Divinski, Gerhard Wilde
https://doi.org/10.1016/j.actamat.2020.05.009
摘要
本文研究了在643~1273 K溫度范圍內(nèi),粗晶等原子比CoCrFeMnNi高熵合金中主元素57Co, 51Cr, 59Fe和54Mn在Harrison分類下C型和B型動力學區(qū)的晶界擴散。結果表明,當溫度高于800K時,對于所有元素,相關偏聚系數(shù)s和晶界寬度δ的乘積大約為0.5。在此溫度區(qū)間,觀察到了“短路”擴散的貢獻。同時,C型動力學區(qū)(643-703K)的滲透曲線揭示了兩個顯著的貢獻,暗示了在大角度晶界處的相分解以及結構多樣性的存在。結合透射式菊池衍射(TKD)和三維原子探針顯微技術,表征了在大角度晶界處富Ni-Mn和富Cu析出相的產(chǎn)生。透射電鏡結果表明了在此類界面附近位錯密度的增加,這可能是在低溫下出現(xiàn)“短路”高速率擴散的原因。
英文摘要
Grain boundary diffusion of the principal elements 57Co, 51Cr, 59Fe and 54Mn in a coarse-grained equiatomic CoCrFeMnNi high entropy alloy is measured in a wide temperature range of 643 to 1273 K in both C- and B-type kinetic regimes after Harrison’s classification. The results suggest that the product of the pertinent segregation factors, s, and the grain boundary width, δ, is about 0.5 nm for all elements at temperatures T > 800 K. Whereas one short-circuit contribution is observed at higher temperatures above 800 K, the penetration profiles in the C-type kinetic regime (643 – 703 K) reveal two distinct contributions that hint towards a phase decomposition at a fraction of high-angle grain boundaries at these temperatures and the existence of a structural multiplicity of high-angle grain boundaries. A correlative microscopy combining transmission Kikuchi diffraction and atom probe tomography manifests formation of neighboring Ni-Mn-rich and Cr-rich precipitates at high angle grain boundaries. Transmission electron microscopy revealed an increased dislocation density in the vicinity of such interfaces which is suggested to be a reason of the enhanced diffusion rates at low temperatures for such short circuits.
ACTA Vol. 195, 15 Aug. 2020, P317-326
Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics
集團展開和統(tǒng)計力學預測Al-Cu相圖中的富Al部分
S. Liu, E. Martínez, J. LLorca?
J. LLorca:javier.llorca@imdea.org
https://doi.org/10.1016/j.actamat.2020.05.018
摘要
本研究通過集團展開結合統(tǒng)計力學成功獲取了Al-Cu體系富Al部分α-Al和其他相(GP區(qū),θ,θ’, θ’’)的熱力學特征。這些信息被用來建立Al-Cu相圖的富鋁部分,其中考慮了振動熵對θ’的貢獻,而其他相在本模擬中忽略不計。模擬預測的α-Al與θ,θ’或 θ’’相相邊界隨溫度的變化規(guī)律與實驗數(shù)據(jù)吻合良好,并且可擴展到較寬的溫度范圍。第一性原理計算表明在低溫下部分亞穩(wěn)態(tài)的G-P區(qū)結構可以和α-Al及 θ’’ 共存。同時,計算結果還表明,在550K以下,θ’是穩(wěn)定相;而在此溫度之上,由于振動熵對吉布斯自由能的貢獻,導致θ’被θ替代。這項研究工作展示了如何結合團簇展開和統(tǒng)計力學來增進人們對金屬合金相圖的知識,抑或是通過這種方法獲取不同相的吉布斯自由能作為介觀尺度析出模擬的輸入?yún)?shù)。
英文摘要
The thermodynamic properties of α-Al and other phases (GP zones, θ'', θ' and θ) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with statistical mechanics. This information was used to build the Al-rich part of the Al-Cu phase-diagram taking into account vibrational entropic contributions for θ', as those of the other phases were negligible. The simulation predictions of the phase boundaries between α-Al and either θ'', θ' or θ phases as a function of temperature are in good agreement with experimental data and extend the phase boundaries to a wider temperature range. The DFT calculations reveal the presence of a number of metastable Guinier-Preston-zone type configurations that may coexist with α-Al and θ'' at low temperatures. They also demonstrate that θ' is the stable phase below 550K but it is replaced by θ above this temperature due to the vibrational entropic contribution to the Gibbs energy of θ'. This work shows how the combination of cluster expansion and statistical mechanics can be used to expand our knowledge of the phase diagram of metallic alloys and to provide Gibbs free energies of different phases that can be used as input in mesoscale simulations of precipitation.
ACTA Vol. 195, 15 Aug. 2020, P327-340
Hierarchical phase separation behavior in a Ni-Si-Fe alloy
Ni-Si-Fe合金中的分級相分離行為
E. Zaiser,X.Y. Zhou, A.M. Manzoni,S. Haas, U. Glatzel, X.P. Zhang, G.B. Thompson,W. Li, F. Vogela?
F. Vogela:florian.vogel@helmholtz-berlin.de
https://doi.org/10.1016/j.actamat.2020.05.023
摘要
提高耐高溫合金的性能需要建立在對材料微觀結構和三維納米化學之間的聯(lián)系具有足夠認識的基礎之上。在本研究中,我們利用透射電子顯微鏡和原子探針斷層掃描互補的方法在三元單晶模型合金Ni83.9Si13Fe3.1 (at.%)中建立了微觀組織結構和三維納米化學間的聯(lián)系。實驗觀測到了γ/γ’組織的形成,其中包含了一次和二次的γ’析出,類似鎳基高溫合金。隨后,一次γ’沉淀內(nèi)部γ粒子的形成創(chuàng)建了微觀組織層次。一次γ’析出中γ相形成元素Ni、 Fe的過飽和為γ相的形成提供了驅(qū)動力。我們研究了時效對于材料力學性能的影響并發(fā)現(xiàn)材料在923K時效24小時后達到峰值硬度。基于TTNi8數(shù)據(jù)庫的Thermo-Calc軟件計算得到的平衡相成分相比于TCNi8數(shù)據(jù)庫更加接近由原子探針測得的實驗值。研究指出,通過調(diào)控各相的化學成分和晶格錯配能夠成功提高γ析出的穩(wěn)定性。
英文摘要
Improving the properties of durable high-temperature alloys is based on the fundamental understanding of the link between microstructure and three-dimensional (3D) nanochemistry. Here we utilize a complementary approach of transmission electron microscopy and atom probe tomography to link microstructure and 3D nanochemistry of a ternary single crystal Ni83.9Si13Fe3.1 (at.%) model alloy. The formation of a γ/γ' microstructure is revealed, containing primary and secondary γ' precipitates analogous to Ni-based superalloys. Subsequently, microstructural hierarchy is created by the formation of γ particles inside primary γ' precipitates. The correlated supersaturation with γ forming elements (Ni, Fe) of primary γ' precipitates was identified as driving force for the formation of γ particles. The influence of aging on the mechanical properties is reported and peak hardness is achieved after 24 h of aging at 923 K. Thermo-Calc equilibrium phase concentrations based on the TTNi8 database where found to be closer to the APT data than the TCNi8 based values. Our results suggest that improved stability of γ particles can be achieved by tailoring the phase chemistry and the lattice misfit.
ACTA Vol. 195, 15 Aug. 2020, P341-357
Interface velocity dependent solute trapping and phase selection during rapid solidification of laser melted hypo-eutectic Al-11at.%Cu alloy
激光熔凝亞共晶Al-11at%Cu合金快速凝固過程中界面速度對溶質(zhì)捕獲和相選擇的影響
Vishwanadh Bathula, Can Liu, Kai Zweiacker, Joseph McKeown, Jorg M.K. Wiezorek?
https://doi.org/10.1016/j.actamat.2020.04.006
摘要
使用透射電鏡(TEM)研究了亞共晶Al-11Cu(at.%)合金在激光熔化后凝固過程中的組織形成過程。通過原位透射電鏡的直接觀測,確定了凝固過程中固液界面速度VSL的變化過程。這使得我們能夠建立固液界面速度與四個不同組織區(qū)域之間的聯(lián)系。實驗觀測到了固液界面處多種晶體生長方式的轉(zhuǎn)變,包括從平面狀到胞狀、胞狀到樹枝狀、樹枝狀到胞狀和胞狀到平面狀。當固液界面速度達到VSL=Va = (0.80±0.05) m/s時,發(fā)生從雙相耦合生長到單相生長的轉(zhuǎn)變。其中Va為帶狀晶粒開始形成時的完全穩(wěn)態(tài)速度。原位和事后的TEM觀測準確確定了快速凝固Al-11Cu合金的非平衡固相線。實驗觀測到了單相帶狀晶粒中,在小于5nm范圍內(nèi)發(fā)生溶質(zhì)聚集和有序化的證據(jù)。單相帶以在生長晶體附近液體邊界層中的“凍結”結構作為其特征,其寬度約為3nm。本研究中分辨率達納米尺度的TEM實驗提供了重要的量化數(shù)據(jù),如由凝固界面速度決定的α-Al溶質(zhì)濃度,以及單相帶中的原子尺度結構特征等。這些觀測結果非常適合與多組分合金在激光熔化后的組織凝固理論模型進行比較。
英文摘要
Microstructure formation of a hypo-eutectic Al-11Cu (atom percent) alloy during solidification after laser melting has been studied by transmission electron microscopy (TEM). The evolution of the solid-liquid-interface velocity, VSL, during the solidification process has been determined from direct observation by in-situ TEM. This enabled correlating VSL with development of four distinct microstructure zones. Crystal growth mode transitions from planar to cellular, cellular to dendritic, dendritic to cellular, and cellular to planar, have been observed for the accelerating solid-liquid-interface. The transition from coupled two-phase growth to the single-phase growth occurred for VSL = Va = (0.80±0.05) m/s, where Va is the velocity of absolute stability, at the onset of banded morphology grain formation. The in-situ and post-mortem TEM uniquely permitted determination of the non-equilibrium solidus for the rapidly solidifying Al-11Cu alloy. Experimental evidence for solute clustering and chemical ordering tendencies at length scales on the order of ≤ 5nm has been detected in the single-phase regions of the banded grains. The structural features of the single-phase bands have been interpreted as signatures of ‘frozen in’ configurations present in the liquid boundary layer adjacent to the growing crystal, which has a width of about 3nm. The nano-scale spatiotemporal resolution experimental TEM studies performed here provided quantitative metrics, e.g. the solidification interface velocity dependent solute concentration of the α-Al phase and the near-atomic scale structure in the single-phase bands, that are uniquely suitable for comparison with theory and model predictions for solidification microstructure development in multicomponent alloys after laser melting.
ACTA Vol. 195, 15 Aug. 2020, P358-370
Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size
利用分子動力學方法確定機械晶界能并探究殘余柏氏矢量、偏析和晶粒尺寸對其影響
Fei Shuang, Katerina E. Aifantis?
Katerina E. Aifantis:kaifantis@ufl.edu
https://doi.org/10.1016/j.actamat.2020.05.014
摘要
本文致力于闡明力學界面的能量/參數(shù),這一能量/參數(shù)是在梯度塑性中引入的,可以用于描述晶界的塑性變形能力。利用分子動力學對具有傾側和扭曲晶界的體心立方Fe雙晶的壓縮過程進行了模擬。模擬過程中允許位錯堆積的形成,這會導致塑性應變梯度。可以利用界面的梯度塑性解釋應力-應變曲線,從而導出界面力學參數(shù)的數(shù)值。模擬結果顯示,在吸收位錯的過程中,晶界處的原子結構發(fā)生了變化。這說明初始晶界的靜態(tài)能量參數(shù)不能表征塑性變形開始后的晶界。研究發(fā)現(xiàn),界面參數(shù)的值 (1)依賴于晶界類型和晶界-位錯的相互作用,它們與跨晶界的滑移傳導密切相關 (2)與殘余柏氏矢量的大小呈正相關,說明界面參數(shù)增加,晶界強度也增加。通過在晶界處加入氫原子重復模擬,發(fā)現(xiàn)元素偏聚增加了機械界面能。通過改變樣品大小可以發(fā)現(xiàn),這些機械能項與尺寸有關。但它們與內(nèi)部長度的比例與尺寸無關,僅與晶界類型有關。對這些力學晶界能的深入理解,可能為亞微尺度工程材料的研究開辟一條新的路徑。
英文摘要
The present article focuses on interpreting mechanical interface energies/parameters which have been introduced within gradient plasticity and can capture the ability of grain boundaries to deform plastically. Molecular dynamics simulation compression tests were performed on body-centered cubic Fe bicrystals with tilt and twist grain boundaries of different misorientations. The simulations allowed for the formation of dislocation pile-ups, which give rise to gradients in the plastic strain, and therefore it was possible to employ interfacial gradient plasticity to interpret the stress-strain curves and obtain values for the mechanical interface parameter. The simulations showed that the atomic structure at the grain boundary changed during dislocation absorption, illustrating that the initial grain boundary static energy cannot characterize boundaries after the onset of plastic deformation. It was found that the value of the mechanical interface parameter (i) depended on the GB type and GB-dislocation interactions that led to slip transmission across the GB, and (ii) was positively related to the magnitude of residual Burgers vector, indicating that as the mechanical interface parameter increased the GB strength increased. Repeating the simulations by adding hydrogen atoms at the grain boundaries, showed that segregation increased the mechanical interface energy. Changing the sample size indicated that such mechanical energy terms are size-dependent, however their ratio with the internal length was size independent and depended only on the GB type. A detailed understanding of these mechanical grain boundary energies may pave a new way to engineering materials in the sub-micron scales.
ACTA Vol. 195, 15 Aug. 2020, P371-382
Investigations of dislocation-type evolution and strain hardening during mechanical twinning in Fe-22Mn-0.6C twinning-induced plasticity steel
Fe-22Mn-0.6C TWIP鋼孿晶過程中的位錯類型演化及應變硬化研究
Huihui Zhi, Cheng Zhang, Stoichko Antonova, Haiyang Yu, Tao Guo, Yanjing Su?
Yanjing Su:yjsu@ustb.edu.cn,北京科技大學
https://doi.org/10.1016/j.actamat.2020.05.062
摘要
我們首次在拉伸變形的Fe-22Mn-0.6C TWIP鋼中實驗研究了幾何必要位錯(GND)和統(tǒng)計存儲位錯(SSD)密度的變化及其在孿晶應變硬化中的作用。基于EBSD取向數(shù)據(jù)和改進后的應變硬化模型對GND和SSD密度進行了估計。分析表明,孿晶過程中GND密度呈非線性增加;另外,SSD的密度增加比GND快得多,說明SSD的增殖很大程度上取決于施加的應變水平。在應變早期(真應變小于0.14),GND密度較高,主導了位錯硬化,而在此之后則SSD作用更大。研究還發(fā)現(xiàn),這種TWIP鋼中的GND密度比僅通過位錯滑移機制變形的金屬或合金高出幾倍。我們認為這種差異是由于位錯的平面滑移和孿晶的發(fā)生導致了在晶界或晶界附近大量的GND堆積。在0 ~ 0.34的真應變范圍內(nèi),孿晶對流變應力增量的直接貢獻小于100MPa。因此, 不同類型位錯的增殖在整個變形范圍內(nèi)的不同階段決定了應變硬化。本研究揭示了TWIP鋼中GND和SSD的演化行為,對于進一步理解動態(tài)Hall-Petch效應和TWIP的合金設計具有重要意義。
英文摘要
In this study, for the first time, the evolution of geometrically necessary dislocation (GND) and statistically stored dislocation (SSD) densities, as well as their roles in strain hardening during mechanical twinning, was experimentally investigated in a tensile-deformed Fe-22Mn-0.6C twinning-induced plasticity (TWIP) steel. GND and SSD densities were estimated via EBSD-acquired orientation data and a modified strain hardening model, respectively. The analysis demonstrates that the GND density increases non-linearly due to mechanical twinning. The SSD density increases much faster than the GND density, which shows that multiplication of the SSDs is heavily dependent on the imposed strain level. It is revealed that the GND density is higher at early strain stages (below 0.14 true strain), dominating dislocation hardening, but thereafter the SSD density contributes more. It is also found that the GND density is several times higher in this TWIP steel than in metals or alloys, which deform through dislocation slip only. We attribute this difference to the planar slip of dislocations and the occurrence of mechanical twinning, which leads to much more pile-ups of the GNDs at/near boundaries. Mechanical twinning directly contributes less than 100 MPa to flow stress increment in the studied true strain range of 0 to 0.34. Consequently, depending on dislocation types, dislocation multiplication governs strain hardening at all deformation ranges. The findings provide insight into the evolution behaviors of GNDs and SSDs in TWIP steels, which are particularly important for further understanding of the dynamic Hall-Petch effect and useful for TWIP alloy design efforts.
ACTA Vol. 195, 15 Aug. 2020, P416-424
Aluminium self-diffusion in high-purity α-Al2O3: Comparison of Ti-doped and undoped single crystals
高純α-Al2O3中鋁的自擴散:摻鈦與未摻鈦單晶的比較
Peter Fielitz?, Steffen Ganschow , Klemens Kelm , Gunter Borchardt
Peter Fielitz:peter.fielitz@tu-clausthal.de
https://doi.org/10.1016/j.actamat.2020.05.030
摘要
由于Al在α-Al2O3中可靠自擴散系數(shù)的缺失,導致我們難以給出關于異價摻雜的定量結論。本文選用摻雜Ti的高純度單晶體作為研究對象。實驗測得26Al示蹤劑的擴散系數(shù)隨著Ti含量增加而增加,證實了Ti占據(jù)了Al的晶格點陣位置形成Ti•Al。體系為保持電荷守恒,將伴隨產(chǎn)生Al空位VAl’’’。這兩種點缺陷的濃度隨著Ti濃度和溫度的變化關系可以通過考慮可能的Ti•Al:VAl’’’團簇進行定量模擬。利用已發(fā)表的計算模擬得到的結合能初值進行擬合,可以得到團簇的結合能。未摻雜樣品中極高的Al擴散系數(shù)可能是固液界面處由于晶體生長過程中較低的氧化學勢而產(chǎn)生Al間隙原子導致的。
英文摘要
Reliable data on self-diffusion of aluminium in α-Al2O3 are scarce and do not yet enable deriving quantitative conclusions about the impact of deliberate aliovalent doping. Therefore, the present study (1280?≤?T/ °C?≤?1500, pO2?=?200 mbar) was based on carefully grown high-purity single crystals doped with Ti. The experimentally determined 26Al tracer diffusivity increased with the Ti concentration and confirmed the incorporation of Ti on Al sites, TiAl•, with aluminium vacancies, VAl″′, formed for charge compensation. The observed relation between these two point defect concentrations as a function of the Ti concentration and the temperature can be quantitatively modelled by taking into account probable TiAl•:VAl″′ clusters. Using binding energy starting values from published computer simulations for the fit procedure cluster binding energies are obtained. The surprisingly high Al diffusivity in undoped samples can be tentatively rationalised by injection of Al interstitials at the liquid/solid interface because of the low oxygen potential during the crystal growth process.
ACTA Vol. 195, 15 Aug. 2020, P433-445
The correlation between microstructure and nanoindentation property of neutron-irradiated austenitic alloy D9
經(jīng)中子輻照后奧氏體合金D9顯微組織與納米壓痕性能的關系
Tianyi Chen?, Lingfeng He, Mack H. Cullison , Charles Hay , Jatuporn Burns, Yaqiao Wu, Lizhen Tan?
Tianyi Chen:Tianyi.chen@oregonstate.edu
Lizhen Tan:tanl@ornl.gov,
https://doi.org/10.1016/j.actamat.2020.05.020
摘要
本研究對三種改性不銹鋼(即D9合金)在加速器中經(jīng)過中子輻照后的微觀組織和納米力學性能進行了系統(tǒng)表征。樣品分別在448、430和683℃下輻照至5.0、8.2和9.2 dpa。定量研究了位錯環(huán)、孔洞和輻照誘導析出的演化過程,以揭示它們和輻照劑量以及溫度之間的關系。對輻照后的樣品在室溫下進行了納米硬度和納米壓痕蠕變試驗。在高溫輻照后的試樣中觀測了出乎意料的輻照硬化,初步認為這是由于一種未知的富鎳和富硅析出物形成導致的。關于這種析出對合金抗輻照性能和力學性能的影響,本文對進行了討論。本研究為D9合金的輻照-微觀組織-性能關系提供了新的見解,對未來核電用的先進奧氏體合金的研發(fā)和優(yōu)化具有重要意義。
英文摘要
The microstructure and nanomechanical properties of three samples of the modified stainless steel (referred as the alloy D9) were systematically characterized after neutron irradiation in the Advanced Test Reactor. The samples were irradiated to 5.0, 8.2, and 9.2 displacements per atom at 448, 430, and 683°C, respectively. The evolutions of dislocation loops, cavities, and radiation-induced precipitates were quantitatively studied to reveal their dose and temperature dependencies. Nanohardness and nanoindentation creep tests were conducted at room temperature on the irradiated samples. Unexpected radiation hardening was observed in the highest-temperature-irradiated sample due to the formation of an unknown type of Ni- and Si-rich precipitates whose contributions to the radiation and mechanical performances of the alloy were discussed. We provide the radiation-microstructure-property correlations of alloy D9 with new insights, which can benefit the development and optimization of advanced austenitic alloys for future nuclear applications.
ACTA Vol. 195, 15 Aug. 2020, P454-467
Predicting creep rupture life of Ni-based single crystal superalloys using divide-and-conquer approach based machine learning
基于分治學習的鎳基單晶高溫合金蠕變斷裂壽命預測
Yue Liu , Junming Wu , Zhichao Wang , Xiao-Gang Lu , Maxim Avdeev, , Siqi Shi?, Chongyu Wang , Tao Yu
Siqi Shi:sqshi@shu.edu.cn,上海大學
https://doi.org/10.1016/j.actamat.2020.05.001
摘要
蠕變斷裂壽命是衡量鎳基單晶高溫合金使用壽命和力學性能的關鍵參數(shù)。因此,準確有效地預測蠕變壽命具有重要的現(xiàn)實意義。在此,我們開發(fā)了一種包含多種材料描述符的分治自適應(DCSA)學習方法來合理和快速地預測蠕變斷裂壽命。我們使用了一個包含266個合金試樣的高質(zhì)量蠕變數(shù)據(jù)集,該數(shù)據(jù)集包含合金成分、試驗溫度、試驗應力和熱處理工藝等特征。此外,我們基于相圖計算(即CALPHAD)和材料結構-性能關系引入了五個參數(shù),分別是堆垛層錯能,晶格參數(shù),γ'相的摩爾分數(shù),擴散系數(shù)和剪切模量,用以揭示材料組織對蠕變性能的影響。在數(shù)據(jù)集上的機器學習結果表明,與五種目前較為先進的機器學習算法相比,該方法具備實現(xiàn)更高預測精度的潛力,其RMSE、MAPE和R2值分別為0.3839、0.0003和0.9176。對于新采集的8個合金試樣,蠕變壽命的預測值與實驗值誤差均在可接受范圍內(nèi)(6.4486 h-40.7159 h),進一步驗證了DCSA模型的有效性。綜上所述,本研究中的方法能夠以比實驗更快速、更便宜的方式建立精確的結構-性能關系映射,對于合金的逆向設計具有重要指導意義。
英文摘要
Creep rupture life is a key material parameter for service life and mechanical properties of Ni-based single crystal superalloy materials. Therefore, it is of much practical significance to accurately and efficiently predict creep life. Here, we develop a divide-and-conquer self-adaptive (DCSA) learning method incorporating multiple material descriptors for rational and accelerated prediction of the creep rupture life. We characterize a high-quality creep dataset of 266 alloy samples with such features as alloy composition, test temperature, test stress, and heat treatment process. In addition, five microstructural parameters related to creep process, including stacking fault energy, lattice parameter, mole fraction of the γ' phase, diffusion coefficient and shear modulus, are calculated and introduced by the CALPHAD (CALculation of PHAse Diagrams) method and basic materials structure-property relationships, that enables us to reveal the effect of microstructure on creep properties. The machine learning explorations conducted on the creep dataset demonstrate the potential of the approach to achieve higher prediction accuracy with RMSE, MAPE and R2 of 0.3839, 0.0003 and 0.9176 than five alternative state-of-the-art machine learning models. On the newly collected 8 alloy samples, the error between the predicted creep life value and the experimental measured value is within the acceptable range (6.4486 h–40.7159 h), further confirming the validity of our DCSA model. Essentially, our method can establish accurate structure-property relationship mapping for the creep rupture life in a faster and cheaper manner than experiments and is expected to serve for inverse design of alloys.
ACTA Vol. 195, 15 Aug. 2020, P468-481
Toughening magnesium with gradient twin meshes
梯度孿晶網(wǎng)絡增韌鎂
Xin Wang, Lin Jiang, Chase Cooper, Kehang Yu, Dalong Zhang, Timothy J. Rupert, Subhash Mahajan, Irene J. Beyerlein, Enrique J. Lavernia, Julie M. Schoenung?
https://doi.org/10.1016/j.actamat.2020.05.021
摘要
在本研究中,我們結合了全面的特定位置的組織和性能表征對通過使用表面球磨技術在商業(yè)純鎂中引入的增韌效果進行了評估。通過表面球磨在樣品中施加高頻的多方向應變,可以使得樣品沿垂直表面方向產(chǎn)生晶粒尺寸和取向的梯度。更重要的是,它同樣導致了沿著樣品厚度方向的孿晶網(wǎng)絡密度的梯度。所謂孿晶網(wǎng)絡,即指兩個以上相交的孿晶陣列。室溫下的拉伸試驗表明,經(jīng)過表面球磨后,樣品的抗拉強度顯著提高,并且塑性與未處理的樣品相比翻了一番。通過背散電子衍射對樣品初始織構和球磨參數(shù)對樣品的組織演變和織構隨機化的影響進行了分析。此外,為了建立微觀結構的變化與該區(qū)域力學響應之間的聯(lián)系,在樣品表面不同距離處進行了TEM觀察和SEM原位微柱壓縮測試。結果表明,孿晶網(wǎng)絡可能導致了更多滑移體系的開動和更高的加工硬化,從而提高了材料的均勻塑性應變。
英文摘要
In the present study, we combine comprehensive site-specific microstructural and mechanical characterization studies to evaluate the toughening effect induced by applying a surface SPEX milling (SSM) approach to commercially-pure Mg. Our results show that the high frequency, multi-directional deformation strain induced by SSM generated gradients in the grain size and orientation with depth from the surface. More importantly, it also resulted in a gradient in the density of twin meshes, which are defined as two or more intersecting arrays of twins, along the sample thickness direction. Tensile tests at room temperature indicate that after SSM, the samples have higher ultimate tensile strengths and two-fold increases in ductility as compared to those of the untreated samples. The effect of the initial texture and SSM parameters on the microstructural evolution and texture randomization were analyzed by electron backscattered diffraction (EBSD). Furthermore, in order to correlate the variation in microstructure with the site-specific mechanical response, TEM and in-situ micropillar compression testing in SEM were performed at various distances from the SSM-treated surface. The results show that twin meshes may be responsible for the activation of more slip systems and higher strain hardening, which result in higher uniform plastic strain.
ACTA Vol. 195, 15 Aug. 2020, P501-518
Grain boundary diffusion and grain boundary structures of a Ni-Cr-Fe- alloy: Evidences for grain boundary phase transitions
Ni-Cr-Fe合金中的晶界擴散和晶界結構:晶界相變的證據(jù)
Sai Rajeshwari K,S. Sankaran, K.C. Hari Kumar, Harald Rösner, Martin Peterlechner, Vladimir A. Esin, Sergiy Divinski?, Gerhard Wilde
https://doi.org/10.1016/j.actamat.2020.05.051
摘要
采用一種新型的示蹤擴散分析顯微技術研究了鎳基粗晶602CA合金中的晶界結構-性能關系。在高溫下,可以觀察到多種失蹤劑的多種短路擴散機制共同作用。這些機制與各種各樣存在不同程度析出和偏聚的大角度晶界有關,我們使用高角選區(qū)衍射結合EDX,以及詳盡的原子探針分析對其進行了表征。在高溫退火條件下,富鉻錳的α相與Cr23C6碳化物共存,Al, Ni, Fe依次在周圍偏析。彎曲和鋸齒狀晶界處存在高密度的盤狀碳化物析出;相比之下,平直晶界上則分布著化學成分相似的球狀碳化物,碳化物之間存在Cr和Ni的交錯層,類似于調(diào)幅分解組織。在較低的溫度下,組織中主要是含Cr偏聚和富Cr碳化物析出的鋸齒狀界面。403K退火的合金中含有大量盤狀Cr23C6析出,并且析出相周圍有一層富鎳層。在相對較低的溫度下,Ni的晶界擴散速率呈現(xiàn)出幾乎與溫度無關的異常特征。這種特定的擴散行為與亞穩(wěn)態(tài)的晶界轉(zhuǎn)變有關,可以通過與晶界擴散過程相比,更長時間尺度上發(fā)生的相變誘導彈性應變所伴隨的弛豫,對這一現(xiàn)象進行解釋。本研究從熱力學角度提供了晶界分解的可能機理,為鎳基多組分合金中的晶界相變提供了有力證據(jù),并且強調(diào)了動力學與組織結構聯(lián)合表征在這類研究發(fā)揮的重要作用。
英文摘要
Grain boundary structure-property relationship was studied in a Ni-base 602CA coarse-grained alloy using a novel correlative tracer diffusion-analytical microscopy approach. Co-existence of several short-circuit contributions to tracer diffusion was distinguished at higher temperatures. These contributions were related to different families of high-angle grain boundaries with distinct coverages by precipitates and segregation levels as revealed by HAADF-STEM combined with EDX measurements and a detailed atom probe tomography analysis. Annealing at such conditions resulted in Cr23C6-type carbides co-existing with an α-Cr-Mn-enriched phase in addition to sequential segregation layers of Al, Ni, and Fe around them. Curved and hackly grain boundaries showed a high density of plate-like carbides. In contrast, straight grain boundaries were composed of globular carbides with similar chemical composition variations and additionally with alternating layers of Cr and Ni in-between the carbides, similar to spinodal microstructures. At lower temperatures, hackly interfaces with Cr and Cr-carbide enrichment dominated and the alloy annealed at 403 K contained plate-like Cr23C6-type carbides surrounded by a Ni-rich layer around them. The Ni grain boundary diffusion rates at these relatively low temperatures showed an anomalous character being almost temperature independent. This specific diffusion behaviour corresponds to a metastable grain boundary transition which is explained by a concomitant relaxation of transformation-induced elastic strains occurring on a longer time scale in comparison to those for grain boundary diffusion. Thermodynamic insights into the probable mechanism of decomposition at grain boundaries are provided. The paper provides solid evidences towards the existence of grain boundary phase transitions in the Ni-base multi-component alloy. It underlines the capabilities of the correlated kinetic-structure measurements as a tool to probe such changes.
ACTA Vol. 195, 15 Aug. 2020, P541-554
Age-hardening response of AlMgZn alloys with Cu and Ag additions
添加Cu和Ag的AlMgZn合金的時效硬化響應
Lukas Stemper?, Matheus A. Tunes, Paul Oberhauser, Peter J. Uggowitzer, Stefan Pogatscher?
Lukas Stemper:lukas.stemper@unileoben.ac.at
Stefan Pogatscher:stefan.pogatscher@unileoben.ac.at
https://doi.org/10.1016/j.actamat.2020.05.066
摘要
機械強度和成形性之間的權衡是鋁合金長期以來面臨的難題。解決思路之一是發(fā)展單合金鋁合金,而最近,可回收性方面的要求給單合金這一概念的發(fā)展帶來了進一步壓力。本研究提出了一種基于AlMg體系的合金材料,通過添加某些其他元素促進時效硬化,同時保留較高的Mg含量保證其固有的應變硬化能力,使其成為高強度高成型性鋁合金的一種備選材料。通過在商業(yè)化的EN AW-5182合金中添加3.5 wt.% Zn,使基體中析出T相實現(xiàn)時效硬化。添加少量銅和銀可以增強和加速這一過程。本研究還比較了單步和雙步人為時效的影響。通過硬度測試,拉伸測試和掃描透射電子顯微鏡方法對材料的組織和機械性能進行了表征。結果表明,添加了Zn、Cu、Ag的合金在軟態(tài)下表現(xiàn)出更強的應變硬化能力,且鋸齒狀流變減少。材料的時效硬化強度高達326 MPa,使其在峰值時效條件下的極限抗拉強度達到了550 MPa。研究了少量添加Zn、Cu、Ag的合金在人工時效過程的微觀結構組織演化,以及合金元素添加對析出的影響。
英文摘要
A recurrent challenge with aluminum alloys is their longstanding trade-off between mechanical strength and formability. Recently recyclability has put further pressure on the development of single-alloy concepts for solving this challenge. This study addresses an AlMg-based system featuring additional elements to facilitate age-hardening but retaining a high Mg content for inherent pronounced strain hardening as a potential candidate. Age-hardening was enabled by T-phase based precipitation in the commercial alloy EN AW-5182 via the addition of 3.5 wt.% of Zn. The investigation shows that minor additions of Cu and Ag enhance and accelerate it. The study also compares single-step and double-step artificial aging. Hardness and tensile testing and scanning transmission electron microscopy methods were deployed to characterize the alloys investigated, mechanically and microstructurally. An alloy with added Zn, Cu and Ag showed improved strain hardening and reduced serrated flow in the soft state, while exhibiting an age-hardening response of up to 326 MPa in yield strength leading to an ultimate tensile strength of 550 MPa in peak-aged condition. The study discusses the evolution of the microstructure during artificial aging in the light of Zn, Cu and Ag additions and their effect on the precipitation process.
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