Atomic-scale computer simulation for early precipitation process of Ni75AlxV25-x alloy with intermediate Al composition

The microscopic phase-field approach is applied to model the early precipitation process of Ni75AlxV25-x alloy. Without any prior assumptions, this model can be used to simulate the temporal evolution of arbitrary morphologies and microstructures on atomic scale. By simulating the atomic pictures, and calculating the order parameters and volume fraction of the θ (Ni3V) and γ'(Ni3Al) ordered phases, we study Ni75AlxV25-x alloys with Al composition of 0.05, 0. 053 and 0. 055 (atom fraction). Our calculated results show that,for these alloys, θ and γ' phases precipitate at the same time; with the increase of Al content, the amount of γ' phase increases and that of θ phase decreases; the precipitation characteristic of γ' phase transforms from Non-Classical Nucleation and Growth (NCNG) to Congruent Ordering Spinodal Decomposition (CO SD) gradually; otherwise, the precipitation characteristic of θ phase transforms from Congruent Ordering Spinodal Decomposition (CO SD) to Non-Classical Nucleation and Growth (NCNG) mechanism gradually. Both θ and γ' phases have undergone the transition process of mixture precipitation mechanism characterized by both NCNG and CO SD mechanisms. No incontinuous transition of precipitation mechanism has been found.     

Microscopic phase-field simulation including elastic strain energy for early precipitation process of Ni-Al alloys with medium Al content

The early precipitation process of Ni-Al alloy was studied on the atomic scale based on the microscopic phase-field kinetic model. We investigated the effect of elastic strain energy on precipitation mechanism and morphological evolution of the alloy. Simulation results show that at the early stage of precipitation, γ′ ordered phase presents non-directional and irregular shape during the process of aging, the γ′ ordered phases change into the quadrate shape and their orientations become more obvious; at the later stage, the γ′ precipitates present quadrate shape with round corner and align along the [ 100 ] and [ 010 ] directions. The mechanism of early precipitation for Ni-13at. % Al alloy is the mixed mechanism of non-classical nucleation growth and spinodal decomposition and near to non-classical nucleation growth, and the mechanism of early precipitation for Ni-15.8at. % Al alloy is the mixed mechanism of non-classical nucleation growth and spinodal decomposition and near to spinodal decomposition.     

Computer simulation for the precipitation process of Ni75Al7.5V17.5 alloy

The precipitation mechanism of Ni75Al7.5V17.5 alloy above the L12 instability line, between the L12 and D022 instability lines and below the D022 instability line are studied using microscopic phase-field kinetic equation. This paper is aimed at investigating the effect of temperature on precipitation mechanism and morphological evolution of the alloy. Our simulations demonstrate that the precipitation is a mixed mechanism of non-classical nucleation growth and spinodal decomposition above the L12 instability line. It needs certain thermal fluctuations for nucleation and the number of θ phases is small at this temperature. The precipitation mechanism of γ'phase is congruent ordering followed by spinodal decomposition, and θ phase is a mixed mechanism of non-classical nucleation growth and spinodal decomposition between the L12 and D022 instability lines. The mechanism below the D022 instability line is similar to that between the L12 and D022 instability lines. With the decrease of the temperature, ordering and phase separation becomes fast, the dimension of γ'phase becomes small, the shape transforms from equiaxed to block, the dimension of θ phase becomes large and the shape transforms from strip to circle.     

新型钴基高温合金γ和γ′相行为的热力学分析

采用热力学分析方法,对新型钴基高温合金Co-Ni-Al-W-Cr多元系中γ′相的析出规律进行了研究,分析了合金元素Ni,Al,W在γ和γ′相间的分配行为,阐述了Ni在γ和γ′相间的分配系数对合金强化效果的影响规律.结果表明:合金元素Ni明显提高γ′相热力学稳定性,随Ni含量的增加,γ′相的成分范围扩大,定存在温度提高,说明Ni有利于提高Co-Al-W基高温合金的高温性能;计算分析了合金元素在γ和γ′相间分配行为及其对合金强化的影响规律.探明Co-Ni-Al-W-Cr合金中x(Al)/x(W)对合金元素Ni的分配系数KγN′i/γ影响较大,当Al,W原子分数比值为2.60时,KγN′i/γ达到最...     

Phase-field simulation on microstructure evolution of D0_(19) phase in γ/γ′structure of Co–Al–W superalloys

The morphological evolution and precipitation kinetics of γ′ and D0_(19)(Co_3 W) phase in Co–Al–W alloys at 900 °C have been studied by applying Phase-field method and experiment in order to understand the transformation process of γ′ phase and D0_(19) phase. The growth processes of D0_(19) phase and precipitation of γ′ phase under elastic fields were simulated through coupling with thermodynamics and dynamics databases. The simulation results indicate that the misfit δ≥ 0.53% has a greater impact on γ′ particle morphology in γ/γ′ structure.Co–Al–W alloy with low Al and high W is one of the factors to promote the precipitation of D0_(19) phase. Three stages during aging, namely the γ′ phase incubation stage, the γ′ phase fast nucleation and growth stage, and the transformation from γ′ phase to D0_(19) phase stage can be observed with the non-constant coarsening rate that varying with the decrease of γ′ phase. The particle size distribution(PSD) during the precipitation of D0_(19) phase is more in line with MLSW theory than LSW theory. This simulation results are in good agreement with the experiment results to help analyze microstructure evolution of Co–Al–W alloy.     

700℃以上超超临界电站锅炉过热器管材用典型镍基合金的平衡析出相规律

利用热力学计算软件Thermo--Calc及镍基合金数据库,计算了三种700℃以上超超临界电站用过热器管道材料Inconel740、Inconel617和GH2984合金的热力学平衡相图,并对比了三种材料主要析出相的析出行为.计算结果表明:三种合金主要的析出相包括γ、γ'、碳化物、σ、η、δ、μ及α--Cr等,凝固过程中Mo、Nb和Ti元素偏析严重,会降低合金的初熔点,因此后期均匀化退火处理十分重要.另一方面,750℃时Inconel740合金γ'相析出量大于另外两种合金,并且Al和Ti含量对γ'相和η相析出行为有较大影响.碳化物的计算表明,Inconel617合金一次碳化物与另两种合金不同,并且其二次碳化物的析出温度范围最大.GH2984合金中Fe含量较大时会导致σ相出现,对合金的性能产生不利影响.     

Atomic-scale computer simulation for ternary alloy Ni-Cr-Al during early precipitation process

The aging behaviors of Ni-Cr-Al ternary alloy are studied at temperature 873 K based on the mean-field theory, and the early precipitation process is simulated at atomic-scale with microscopic phase-field model. The precipitation mechanism of the low supersaturated alloy Ni-12.2at.%Cr-7.8at.%Al is non-classical nucleation and growth, the L12 structure (Ni3Al) and D022 structure (Ni3Cr) phases precipitate simultaneously, a part of D022 phase transmits to L12 structure phase, and other part retains its previous structure. For high supersaturated alloy, congruent ordering appears first, then followed by spinodal decomposition, the nonstoicheometric ordered phases are produced in this process, which occurs before clustering. The precipitation mechanism of Ni-8at.%Cr-18at.%Al alloy is similar to Ni-10at.%Cr-12at.%Al alloy, but the ordering process of the former is ahead of the latter.     

合金元素对新型镍基粉末高温合金的热力学平衡相析出行为的影响

通过热力学平衡相计算方法,系统研究了某新型镍基粉末高温合金时效温度下合金元素对热力学平衡相析出行为的影响.计算结果表明:René104合金析出的主要平衡相为γ′、MC、M23C6、M3B2和TCP相.Cr和Co含量主要影响TCP相的析出行为及γ′相的析出温度,Cr含量对M23C6和M3B2的析出行为有一定的影响,Cr的建议质量分数为13%;Mo和W含量影响TCP相和M3B2的析出行为.质量比Al/Ti和Nb/Ta影响γ′相的析出行为,建议控制Al/Ti和Nb/Ta比平衡,以使γ′相起到理想的强化效果.C和B含量显著影响碳化物和硼化物的析出量,还可间接抑制TCP相析出;Zr含量对MC和M23C6碳化物的析出有影响;增Co降Cr和调节合金元素含量以获得小的点阵错配度是第3代涡轮盘用粉末冶金高温合金成分优化设计的趋势.     

Ni-Hf非晶合金及其团簇式成分解析

Ni-Hf是一类重要的二元非晶形成体系,但其非晶形成能力较弱,最佳非晶成分尚不明确.本文利用团簇加连接原子模型,首先解析了二元深共晶点Ni65Hf35对应共晶相Ni7Hf3和Ni10Hf7的团簇结构,获得了可代表各自结构特征的主团簇;随后依据非晶合金的通用团簇式[团簇]（连接原子）1或3,设计出若干可能具有高非晶形成能力的合金成分.实验结果表明,急冷甩带后只有Ni71.43Hf28.57和Ni68.75Hf31.25两个成分点形成完全非晶,其中后者成分由团簇成分式[Ni-Ni7Hf5]Ni3描述,并具有最高的热稳定性（877K）和最低的液相线温度Tl（1482K）,被认为是Ni-Hf系中高非晶形成能力的成分点,其位于Ni65Hf35共晶点的富Ni侧,靠近共晶相Ni7Hf3.     

Ni-Mo四近邻作用能对Ni75Al14Mo11合金沉淀行为影响的微观相场

基于微观扩散方程,采用微观离散格点相场法研究Ni-Mo原子间四近邻相互作用能对Ni75Al14Mo11合金沉淀过程微观机制的影响。通过原子尺度的结构演化图、表征浓度和有序度的成分序参数和长程序参数分析沉淀相的有序化、簇聚、镍原子反向析出及粗化行为等。研究结果表明:最近邻、第三近邻原子间作用能增大,可促进沉淀相的簇聚及有序化,但抑制后期镍基原子团簇的反向析出及粗化;次近邻、第四近邻原子间作用能增大的影响则与之相反;在相同条件下,外层作用能对沉淀相的有序化和簇聚影响最大。     

Dendrite growth and micromechanical properties of rapidly solidified ternary Ni-Fe-Ti alloy

The rapid solidification of undercooled liquid Ni_(45)Fe_(40)Ti_(15)alloy was realized by glass fluxing technique.The microstructure of this alloy consists of primaryγ-(Fe,Ni)phase and a small amount of interdendritic pseudobinary eutectic.The primaryγ-(Fe,Ni)phase transferred from coarse dendrite to fragmented dendrite and the lamellar eutectic became fractured with the increase of undercooling.The growth velocity ofγ-(Fe,Ni)dendrite increased following a power relation with the rise of undercooling.The addition of solute Ti suppressed the rapid growth ofγ-(Fe,Ni)dendrite,as compared with the calculation results of Fe-Ni alloy based on LKT model.The microhardness values of the alloy and the primaryγ-(Fe,Ni)phase increased by 1.5 times owing to the microstructural refinement caused by the rapid dendrite growth.The difference was enlarged as undercooling increases,resulting from the enhanced hardening effects on the alloy from the increased grain boundaries and the second phase.     

时效处理对2205 DSS组织及力学性能的影响

首先对2205 DSS进行了1 100℃固溶处理,随后将试样分别在650,700,750,800,850和900℃下进行不同时间的时效处理,探究2205 DSS中σ相的析出规律及其对材料组织和力学性能的影响.研究结果表明:2205 DSS中σ相的析出分为有碳化物伴随和无碳化物伴随两种方式,前者发生在α-γ相界上,后者则主要发生在α相的晶内和晶界;2205 DSS在850℃时效时σ相的析出行为最严重;在析出σ相后,合金元素Cr和Mo在各相中会发生不同程度的偏聚;2205 DSS中析出少量的σ相对材料的塑性影响不大,但会显著降低材料的冲击韧性,而σ相的大量析出则会使两者均发生严重恶化;σ相的析出对材料的屈服强度影响不大,对材料的抗拉强度有略微的提高作用.     

High temperature creep mechanisms of a single crystal superalloy: A phasefield simulation and microstructure characterization

The high temperature creep behavior of a single crystal Ni-based superalloy was studied by combined experimental and numerical methods. The creep test results showed that the creep curves exhibited a three-stage feature. The qualitative explanations for each stage of the creep curves were carried out based on the microstructure characterizations of γ/γ′ phases and dislocations. An elastoplasticity incorporated phase-field model was developed to provide quantitative understanding on directional coarsening(rafting) of γ′ phase. The simulation results showed that the directionality of γ′ coarsening was induced by both dislocation activity in γchannels and elastic inhomogeneity between γ and γ' phases, therein the dislocation activity played a major role.This findings provide new insights into the design of novel single crystal superalloys with improved creep properties.     

La-Mg-Ni/Co储氢合金中的相结构

应用真空电弧熔炼方法制备La-Mg-Ni/Co5：19和2：7型储氢合金.应用X射线衍射系统研究这两类合金的相结构,并测定各相的原子占位.研究表明：5：19型的（La1-xMgx）5Co19合金是由Pr5Co19,LaCo5和LaSb3V3种类型结构组成;在2：7型的（La1-xMgx）2Ni7合金中,除了（La0.85Mg0.15）2Ni7合金只含LaNi5类型相结构外,其他合金均含有LaNi5类型相结构及LaNi3或La2Ni7类型相之一.应用尝试法确定合金中各相的晶胞参数和体积的变化规律,并利用Rietveld全谱拟合分析方法测定了（La0.95Mg0.05）2Ni7合金的相结构及相含量.研究表明：两种储氢合金相结构中主相与晶界相的点阵常数之间存在良好的共格性.Mg原子同时部分取代La和Ni原子,随着Mg含量的增加,晶胞内空隙变大.由于吸收的H原子将占据这些空位,所以空位空间的增加有助于容纳更多的H.这暗示Mg原子的占位导致的晶体畸变与储氢合金储氢能力相关,同时由于Mg原子与H原子之间强的亲和力,以及主相与晶界相之间的共格关系,可以使得H原子更容易进人合金中,并形成稳定的相结构.     

Progress of phase-field investigations of γrafting in nickel-base single-crystal superalloys

With the development of nucleation theory,the calculation of phase diagrams(CALPHAD)method and microscopic elasto-plasticity mechanics,it is possible to apply the phase-field method to simulate the γrafting behavior of nickel-base single-crystal superalloys under the conditions of heat treatment,fatigue and creep testing.Based on the experimental progress in γrafting behavior and in combination with the microstructural simulation of the precipitation and rafting of c0phase,this paper reviews the phase-field investigation of γrafting in nickel–base single-crystal superalloys.     

Precipitation of ordered α2 phase in a near-α titanium alloy with duplex microstructure

The precipitation of ordered α2 phase in a near-α Ti-6.3A1-4.8Sn-2.0Zr-1.0Mo-0.34Si-0.9Nd (mass fraction) alloy with duplexmicrostructure, during aging at various temperatures, was investigated. It is concluded that the precipitation and growth of the α2 phasecan be controlled by suitable selection of the aging temperature. Aging at higher temperatures can result in the uniform precipitation andgrowth of α2 ordered phase in αp whereas the α2 ordered phase precipitated only at the lamella boundaries and dislocations in βt. Aging ata moderate temperature can promote the tendency of uniform precipitation of α2 phase in both αp and βt-Aging at a relatively low tem-perature is suitable for the uniform precipitation and growth of fine α2 particles throughout both the αp and βt matrix.     

有序化对(Fe,Ni)3V合金环境氢脆的影响

研究了室温下不同有序度的(Fe,Ni)3V在真空、空气和氢气中的力学性能.结果表明不同有序度的(Fe,Ni)3V均不存在空气中水气诱发的环境氢脆;无序态(Fe,Ni)3V在氢气环境下存在轻微的脆性;而有序态在氢气中有强烈的脆化作用,其脆性随有序化程度提高而增加.扫描电镜观察表明无序态合金在不同气氛中断裂时全部为韧性断口;有序态合金在空气和真空中基本上也为穿晶韧性断口,但在氢气中的断口形貌大部分为脆性断口.     

Morphology and kinetics evolution of γ′ and γ phases in Ni-xAl-(20-x)Cr at % alloys

The morphology and kinetics evolution of γ' and γ phases in Ni-xAl-(20-x)Cr at%(x=7.5-13.7) alloys aged at700℃ were studied by utilizing the phase-field simulation.The separated γ' phases from γ matrix in low Al content(x 13) alloys transferred to the interconnected morphology with separated y phases in high Al content(x 13) alloys,and long-time aging produced near cubic γ' phase.The coarsening rate of γ' phase declined firstly when the Al content x=7.5-9.0,then increased sharply as x ranges from 9 to 12,while the coarsening rate of γphase declined directly.Additionally,the average edge-to-edge distance of neighboring γ' phases showed a threestage variation when Al content x 9,it decreased to minimum value and increased slowly then decreased again with aging time.In contrast,when 9 ≤ x 13,the average particle distance of γ' phase decreased to a nearly constant value.With the coarsening of y phase,their average particle distance increased.The kinetics evolution was clarified with the combined variations of the particle number density,average particle radius and volume fractions in the continuous composition Ni-xAl-(20-x)Cr at% alloys.     

微观组织对GH4720Li合金力学性能的影响

对GH4720Li合金锻制棒坯进行热处理前后的微观组织观察,对一次γ'相进行能谱分析,并对其进行20,650℃拉伸力学性能检测.结果表明,合金中一次γ'相的数量由棒坯边缘向中心逐渐减少,但其尺寸逐渐增大;热处理对一次γ'相的数量和分布的影响不显著,但对二次γ'相的影响十分显著;合金强度由棒坯边缘向中心先升高再降低,其塑性则是逐渐升高,一次γ'相的数量和塑性是影响合金塑性的主要因素;一次γ'相与基体的相界是拉伸断裂的主要裂纹源;随着析出温度升高,一次γ'相的塑性增加,其Al,Ti元素含量下降,而Cr,Co,Mo和W元素含量升高.     

弛豫铁电体铌镁酸铅/钛酸铅陶瓷的内耗及其界面动力学性能

采用动态力学分析仪研究了弛豫铁电体铌镁酸铅/钛酸铅（PMN-15PT）陶瓷在室温附近的内耗峰随振幅、频率及升温速率变化的规律，并用界面动力学模型分析了PMN-15PT中极化微区的界面动力学特性.结果表明，PMN-15PT的内耗峰与其极化微区的界面运动有关.界面动力学模型能够描述PMN 15PT内耗峰的升温速率及其频率效应，所对应的界面为具有较小回复系数的软界面，且与其他微米级材料的硬界面有所不同.