Microscopic phase-field simulation coupled with elastic strain energy for precipitation process of Ni-Cr-Al alloys with low Al content

The precipitation process of Ni-Cr-Al alloy with low Al content was studied at atomic scale based on the microscopicphase-field kinetic model coupled with elastic strain energy.The aim is to investigate the effect of elastic strain energy onprecipitation mechanism and morphological evolution of the alloy.The simulation results show that in the early stage of precipitation,D022 phase and L12 phase present irregular shape,and they randomly distribute in the matrix.With the progress of aging,L12 phaseand D022 phase change into the quadrate shape and their orientations become more obvious.In the later stage,L12 phase and D022phase present quadrate shape with round corner and align along the[100]and[010]directions,and highly preferential selectedmicrostructure is formed.The mechanism of early precipitation of L12 phase in Ni-17%Cr-7.5%Al(mole fraction)alloy is the mixedstyle of non-classical nucleation growth and spinodal decomposition and the D022 phase is the spinodal decomposition.Themechanisms of early precipitation of L12 phase and D022 phase in Ni-12.5%Cr-7.5%Al alloy are both the non-classical nucleationand growth.The coarsening process follows the rule of preferential selected coarsening.     

Ni-Cr-Al合金有序化早期原子尺度的模拟

基于三元体系的离散格点的微观相场模型，模拟研究温度1123K时三元合金Ni—Cr-Al有序化早期过程，通过研究沉淀过程原子图像和序参数曲线的演化，发现低饱和度合金Ni-15at．％Cr-10．5at．％Al沉淀机制为非经典形核长大，沉淀过程包括D022有序相的形核长大，Ll2有序相的形核和D022有序相向Ll2有序相的转化3个阶段。由于Cr原子替代Al原子位置，在Ll2有序相内两种原子占位几率接近，形成Ni3（CrxAl1-x）结构的Ll2有序相，并且与D022有序相共存。高饱和度合金沉淀机制为等成分有序化和失稳分解混合机制，并且有序化和簇聚过程比低饱和度合金提前。     

钒浓度与Ni75Al25-xVx合金形核孕育期的相关性研究

基于微观相场动力学模型,用原子形貌演化图、平均序参数等研究钒(V)原子浓度与Ni75Al25-xVx合金沉淀析出L12相和D022相的形核孕育期的相关性.结果表明,若V元素的浓度在不同区间变化,则Ni75Al25-xVx合金沉淀析出L12和D022两相的孕育期也发生变化,两者呈现完全不同的相关性:当9.0≤x＜19.7时,两相的孕育期与V浓度呈正相关性,且D022相的孕育期长于L12相的孕育期;当19.7＜x≤23.0时,两相的孕育期与V浓度呈负相关,且L12相的孕育期长于D022的孕育期;当x=19.7时,两相的孕育期几乎一样长.     

Ni75CrxAl25-x合金原子替代行为的微观相场模拟

利用微观相场动力学模型模拟研究873 K时Ni75CrxAl25-x合金中Cr原子的替代规律。在合金沉淀过程中,Cr原子部分替代Al原子格点形成L12结构的γ′相（Ni3Al1-xCrx）。Cr原子在L12相内的占位几率极限值较小,当Cr含量超过3%时,L12相内Cr原子的浓度接近饱和值。在L12相的有序畴界处,Cr原子完全取代Al原子位置,形成稳定的Ni3Cr相（D022结构）。该合金最终沉淀产物为Ni3Al-Ni3Cr混合相。     

Ni75CrxAl25-x合金原子替代行为的微观相场模拟

利用微观相场动力学模型模拟研究873K时Ni75CrxAl25-x合金中Cr原子的替代规律。在合金沉淀过程中,Cr原子部分替代Al原子格点形成L12结构的γ’相(Ni3Al1-xCrx)。Cr原子在L12相内的占位几率极限值较小,当Cr含量超过3%时,L12相内Cr原子的浓度接近饱和值。在L12相的有序畴界处,Cr原子完全取代Al原子位置,形成稳定的Ni3Cr相(D022结构)。该合金最终沉淀产物为Ni3Al-Ni3Cr混合相。     

Microscopic phase-field study on aging behavior of Ni_(75)Al_(17)Zn_8 alloy

The precipitating kinetics of Ni75Al17Zn8 alloy was studied at both 873K and 973K by microscopic phase-field model.The calculation results show that the order-disorder transformation experiences the matrix→lowly-ordered L10 phase→L12 phase at 973 K.And the nucleation of L12 particles belongs to the spinodal decomposition mechanism.As temperature increases,orderings of Al and Zn atoms are resisted,but coarsening of L12 particles is promoted.The value of coarsening kinetic exponents approaches to 1/2.In addition,the discussions about Ni-Al anti-site defect and Zn substitutions for Ni site and Al site exhibit that the higher the temperature,the more distinctive the Ni-Al anti-site defect,but the less the Zn substitution.     

Al—Yb合金的析出强化行为

研究了稀二元Al一Yb合金在不同时效温度下的析出强化行为。结果表明,在时效过程中析出了细小、弥散的L12结构Al3Yb相,时效析出所能达到的峰值硬度为400～416MPa,各温度的峰值硬度比较接近。L12结构的Al3Yb析出相的粗化动力学遵循LSW理论,表明粗化由溶质原子扩散控制。当Al3Yb析出相的半径小于11nm时其与基体保持共格关系,大于11nm时开始出现半共格现象。当析出相的半径小于2nm时,时效强化的机理是位错切割机制,大于2nm时则主要为位错绕过的Orowan机制。     

Ni75Cr16.4Al8.6合金粗化过程标度行为的微观相场研究

基于微观相场模型,研究Ni75Cr16.4Al8.6的粗化后期演化过程。结果表明：L12相和DO22相的标度函数曲线图表明合金沉淀在粗化阶段均表现出标度行为,不加应变能时DO22相结构函数因子和标度函数峰值均大于L12相;加入应变能后,两相的结构函数因子和标度函数的峰值均变小,反映了应变能对两相沉淀粗化过程的阻碍影响;相对于L12相,DO22相减小幅度更大,L12相结构函数因子和标度函数峰值大于DO22相,应变能对DO22相的阻碍作用更大。     

Coarsening behavior of γ particles in a nickel-base superalloy

The coarsening behavior of γ' particles in a nickel-base superalloy FGH95 was investigated by means of experimental observations and growth kinetics calculations. The results show that when aging at 1000,1080 and 1140°C for different times,the relation of average particle size to time obeys the cube law ( a /2)3= kt,where k is 15.49 × 103,77.5 × 103 and 230.04 × 103 nm3/min,respectively. The particle size distributions are better fit to the LSW theoretical distributions when aging at 1000°C within 1440 min....     

温度对Ni-Cr-Al合金中Cr原子替代规律的影响

利用微观相场动力学模型,模拟研究温度对Ni-12at%Cr-14.5at%Al合金沉淀过程中Cr原子的替代规律。在873～1173K范围内,随着温度的提高,合金沉淀机制由等成分有序化+失稳分解转化为非经典形核机制,沉淀孕育期逐渐延长;L12相体积分数增加,而D022相体积分数减少,在1173K时,D022相消失,最终形成单一的L12相。     

微弹性微观相场研究不同时效过程下L12和D022的原子占位

用包含弹性应变能的微观相场法研究L12-Ni3Al相和D022-Ni3V相在1000 K,1200 K单温度时效及1000 K和1200 K交变温度下时效的原子占位.研究表明:从1000 K单温度时效经由交变温度时效至1200 K单温度时效过程中,L12相中的正位原子NiNi和AlAl及D022相中的正位原子NiNi和VV的占位几率随时间延长而下降,两种结构中的反位缺陷NiAl,NiV,VNi和AlNi及替代缺陷AlNi,AlV和VNi的占位几率却随时间延长而上升.平衡时的L12相中的NiNi占位几率大于D022相中的NiNi,L12相中的AlAl占位几率小于D022相中的VV,反位缺陷和替代原子在L12相中的占位几率均大于D022相.在交变时效下,原子占位几率的时间演化曲线呈"长城"状,曲线顶点的占位几率值小于相应的单温度时效下的平衡值,但是曲线谷值大于相应的单温度时效下的平衡值.     

Al-Li合金中δ′相沉淀过程原子图像的计算机模拟

利用微观Langevin方程对δ'用(Al3Li)沉淀过程的原子图像进行模拟研究．该方程不但能同时描述原子簇聚和有序化过程,将用分离和粗化在同一物理框架内考虑, 而且无须预先设定第二相结构,可观察到动力学演化过程中可能出现的瞬时相,模拟结果表明:对于Al-15Li(原子分数,%)合金,最初在无序基体中出现的L12相浓度与无序用相同,在L12相之间形成重位与阵界面;随后,L12相有序度进一步增加,重位点阵界面逐渐转变为L12结沟;最后形成被反相畴界分开的L12结构单相有序相,单相有序相一经形成,便开始分解,分解主要发生在反相畴界处,富Li区向平衡δ'相转化,贫Li区自发无序化,形成δ'相与无序基体共存的平衡结构,在沉淀过程后期,δ'相租化待证明显,大颗粒长大,小颗粒变小或消失,两相界面由不规则变为平直。     

Ni75Al5.5V19.5合金沉淀行为的微观相场模拟

利用微观相场方法模拟了Ni75Al5.5V19.5合金两种有序相D022和L12随温度变化时的不同沉淀过程.发现过冷度在相变驱动力中处于主导地位.高温下D022相首先析出,之后L1 2相在D022相和无序相的界面以及D022相形成的界面处析出,L1 2相长大时同时向无序基体和D022相推移;低温下L1 2相先析出,D022相在L1 2相的界面处形核长大,同时L1 2相通过失稳分解由非化学计量相向平衡相转变,其尺寸减小.该合金最终两相体积分数同时达到平衡并基本相等.随温度降低,L1 2相由高温时的非经典形核与失稳分解的混合机制向低温时的失稳分解转变;D022相的沉淀机制由非经典形核与失稳分解的混合机制向低温时的非经典形核转变.     

Concurrent growth and coarsening of spheres

A theory is developed of concurrent growth and coarsening of a dispersion of spheres that accounts for the exchange of heat by diffusion among the spheres due to their curvature differences and between the spheres and the environment due to an externally imposed heat extraction rate. The results show that in concurrent growth and coarsening the average particle radius asymptotically increases with the cube root of time, which is the same behavior as in separate growth and coarsening. The growth rate constant increases linearly with the heat extraction rate, from the LSW value in pure coarsening to a value that is 1.89 times larger in concurrent growth and coarsening with a heat extraction rate that just prevents particles from disappearing due to coarsening interactions. For larger heat extraction rates, coarsening has no effect on the particle growth rate, because the distribution becomes mono-sized.     

Al-Sc二元合金中次生Al_3Sc的析出和长大行为

研究了温度、时间等因素对Al-0.4Sc合金时效过程中次生Al3Sc粒子的析出和长大规律及其对合金性能的影响。指出在350、400和450℃下时效,次生Al3Sc粒子长大行为基本符合Lifshitz-Slyozov-Wagner(LSW)理论预测;在500℃下时效1h,粒子长大行为接近LSW理论预测值,1h以上,粒子长大速度变慢,与LSW理论偏差较大。当Al3Sc粒子半径在4～40nm的范围内,Al-0.4Sc合金硬度值随着粒子尺寸上升而下降;当Al3Sc半径为4～7.5nm时,硬度为750～850MPa,大约是热处理前的硬度值(200MPa)的3.75～4.25倍,析出强化作用显著;当Al3Sc半径达到40nm时,合金硬度下降到300MPa。     

Coarsening of grain-refined semi-solid Al–Ge32 alloy: X-ray microtomography and in situ radiography

The Lifshitz, Slyozov and Wagner theory (LSW) describes the coarsening of low volume fraction dispersed particles in a supersaturated solution as governed by a t^1/3 power law, while stating that ripening occurs in a self-similar manner. Only a few experiments have reported three-dimensional (3D) coarsening in binary semi-solid alloys, which differs from the LSW theory. We report here on in situ coarsening of Al–Ge32 (wt.%), which is used as a model system for a large variety of technical alloys. Numerical analysis of 2D and 3D images of the microstructure measured by X-ray radiography and microtomography reveals the evolution of the solid particles during annealing. Ripening of a grain-refined particle network is found to be quite well described by LSW theory, although somewhat smaller exponents (t^1/4–t^1/5) are found. Changes in coarsening behavior are observed in samples which are thinner than 0.5 mm, as well as in non-equiaxed alloy microstructures, characterized by anisotropic dendrites.     

Dispersoid Formation and Stability in Alloys

Analysis of dispersoid formation and stability indicates that in-situ formation of an adequate volume fraction of fine particles can be thermodynamically incompatible with stability against high-temperature coarsening. The theory of particle coarsening is extended to include the effects of grain boundaries and dislocations. Theoretical analysis predicts that particle dragging by migrating grain boundaries combined with enhanced coarsening by grain boundary diffusion can give denuded regions near grain boundaries. These predictions of enhanced coarsening and particle dragging are in accord with experimental observations on α-Ti and Ti₃Al based alloys.     

Pd3-xRhxV合金的结构和弹性性能的第一性原理计算

利用第一性原理对Pd3-xRhxV合金的2种结构（L12和D022）的相对稳定性、电子特性以及弹性性能等方面进行研究。计算结果表明：随着铑含量的增加,L12和D022型结构的合金晶胞体积均减小,晶胞有一定程度的压缩。与Pd3V相比,加入铑元素,有利于Pd3-xRhxV合金的2种结构的稳定,并且合金结构趋于从D022型转化为更加稳定的L12型。对合金电子结构（态密度）的计算和分析说明,随着铑的加入,在费米能级以下铑和钒的杂化作用越来越明显,进一步影响L12和D022结构的稳定性。还对Pd3-xRhxV合金的L12和D022结构的弹性常数,如体积模量（B）、剪切模量（G）、弹性模量（E）和泊松比（ν）等随着铑加入的变化规律进行计算和讨论。     

The mechanical behavior of a cryomilled Al–10Ti–2Cu alloy

The mechanical behavior of a cryomilled Al–10Ti–2Cu (wt.%) alloy has been studied by performing uniaxial tension tests at temperatures ranging from room temperature to 525°C. Elastic–nearly perfectly plastic stress–strain behavior is observed at all temperatures. Tension–compression asymmetry of the room temperature yield stress is also observed. These characteristics are in agreement with those recently reported in the literature for single-phase NC materials. The flow stress (700 MPa at room temperature) decreases dramatically with increasing temperature. Testing of material following thermal exposures suggests that microstructural coarsening alone cannot account for the decrease in strength with increasing temperature. From a coarsening standpoint, this material appears to be very thermally stable. The ductility is influenced by several factors. Low levels of internal porosity along with the presence of fine oxide and carbide dispersoids contribute to lower ductility. The absence of work hardening exhibited by the Al–10Ti–2Cu also leads to reduced strain to failure. The features observed on fracture surfaces suggest that fracture occurs by the nucleation and growth of voids at particle–matrix interfaces. Evidence of fracture along prior powder particle boundaries is present as well. The microstructure consists primarily of regions containing grains measuring in the range 30–70 nm. Large grained regions consisting of nominally pure Al ranging in size from 300 to 500 nm are also present. No evidence of dislocation activity within either the fine or large grained regions can be found in the as extruded material. Specimens deformed at room temperature and 93°C reveal evidence of dislocation activity within the large grain regions. Dislocation configurations suggest an Orowan bypass mechanism. No dislocations are found within the 30–70 nm size grains following tensile deformation.     

时效温度对Ni-Al-V合金筏化影响的微观相场模拟

基于微观相场动力学模型,以Ni<,75>Al<,25-x>V<,x>合金为对象,研究时效温度变化对沉淀相竞争生长机制及筏状组织形成的影响.结果表明:相的生长和粗化存在各向异性和竞争机制;当具有生长各相异性的DO<,22>相数量较少、尺寸较大时,易形成单一方向排布的组织,从而促使具有生长各向同性的L12相也沿着特定的方向生长,最终形成具有高度择向生长的"筏状"组织,且随着时效温度的降低,沉淀相提前析出;若L12相先析出,时效温度越低,DO<,22>相越多,组织筏化越不明显;若DO<,22>先析出,时效温度越低,DO<,22>相越少,组织筏状越显著.