Atomic-scale computer simulation for early precipitation process of Ni75Al10V15 alloy

The kinetic model for a ternary system is introduced based on the microscopic diffusion form of the phase-field equations for a binary alloy. The equation is solved in the reciprocal space. This model is used to investigate the early precipitation process of Ni75-Al10V15 by simulating the atomic pictures of the two ordered phases and calculating the order parameters of γ′(Ni3Al) phase. Simulation results show that the γ′ ordered phases precipitate from the disordered matrix by a non-classical nucleation mechanism, and the nonstoichiometric γ′ ordered phase appears first and then transforms into the stoichiometric one. Clusters of V atoms appear at the γ′ phase boundaries followed by the formation of the nonstoichiometric θ ordered phase. The farther the location from γ′ phase boundary is, the lower the order degree of θ phase is. There exist two kinds of DO22 ordered domains: a horizontal one and a vertical one, related to their adjacent γ′ phase boundaries. The model could describe the atomic ordering and composition clustering simultaneously, and any a priori assumption about the new phase structure and precipitation mechanism etc. is unnecessary.     

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...     

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.     

75%La(Ni_(0.85)Co_(0.15))_(5-x)(Mn_(0.4)Al_(0.3))_x+12.5%Mg_2Ni(x=0,0.3,0.6)合金储氢性能研究

利用高频感应熔炉制备摩尔比率为75%La(Ni0.85Co0.15)5-x(Mn0.4Al0.3)x+12.5%Mg2Ni(x=0,0.3,0.6)合金,测试合金的储氢性能,分析Mn、Al元素组合对合金储氢性能的影响。结果发现,合金均由多相组成,其中主相分别是CaCu5型的LaNi5相和PuNi3型的(La,Mg)Ni3相。随着元素(Mn,Al)含量增大,合金电极的循环稳定性有一定的改善,80次循环放电容量保持率从x=0时的59.1%提高到x=0.6时的74.5%。     

Microstructure evolution and mechanical properties of Ti_2AlNb/TiAl brazed joint using newly-developed Ti–Ni–Nb–Zr filler alloy

Joining of Ti_2AlNb alloy to TiAl intermetallics was conducted by the newly-developed Ti–Ni–Nb–Zr brazing filler alloy.The microstructure evolution of the joints was investigated by scanning electron microscope (SEM),energy dispersive spectrometer (EDS) and electron backscatter diffraction (EBSD).The macro-micro mechanical properties were studied by shear test and nano-indentation test.Typical interfacial microstructures across the brazing seam were Ti_2AlNb substrate,α_2-Ti_3Al+β-Ti,γ-TiAl+Ti_2Ni+TiNi+α_2-Ti_3Al,α_2-Ti_3Al+β-Ti,TiAl substrate.The Ti_2Ni phase were firstly dissolved in the joints brazed at 1000°C for 10 min and then precipitated after a prolonged holding time of 15 min.The nano-indentation test revealed that Ti_2Ni phase exhibited the highest hardness of 12.60 GPa.The joints brazed at 1000°C/15 min presented the maximum shear strength of271 MPa.The dissolution and precipitation behavior of Ti_2Ni phase was also discussed.     

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.     

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.     

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.     

La0.7Mg0.3Ni3.4-x(Al0.3Co0.4)0.2+x(x=0~0.3)合金电极电化学性能研究

在氩气保护下,采用悬浮熔炼法制备La0.7Mg0.3Ni3.4（Al0.3Co0.7）x（x=0,0.2,0.4,0.6）储氢合金,用X射线衍射仪测试相组成,并用MDI Jade 5.0软件分析相组成和晶胞参数,用开口三电极法测试电极电化学性能。结果表明,合金相主要由LaNi5、LaMg2Ni9、La2Ni7和LaNi2.28相组成,随着合金中Al和Co含量的增加,合金放氢平台压下降,最大吸氢量为1.43%（x=0）,合金电极最大放电容量Cmax为381mA.h.g-1（x=0）,合金电极100个充放循环后的容量保持率S100从53.0%（x=0）增加到57.1%（x=0.3）,循环稳定性增强。当x=0.1时,合金电极的电化学动力学性能较好。     

Effects of heat treatment on the microstructure and mechanical properties of Ni3Al-based superalloys: A review

Ni₃Al-based alloys have drawn much attention as candidates for high-temperature structural materials due to their excellent comprehensive properties.The microstructure and corresponding mechanical properties of Ni₃Al-based alloys are known to be susceptible to heat treatment.Thus,a significant step is to employ various heat treatments to derive the desirable mechanical properties of the alloys.This paper briefly summarizes the recent advances in the microstructure evolution that occurs during the heat treatment of Ni₃Al-based alloys.Aside fromγ′phase andγphase,the precipitations ofβphase,α-Cr precipitates,and carbides are also found in Ni₃Al-based alloys with the addition of various alloying elements.The evolution in morphology,size,and volume fraction of various types of secondary phases during heat treatment are reviewed,involvingγ′phase,βphase,α-Cr precipitate,and carbides.The kinetics of the growth of precipitates are also analyzed.Furthermore,the influences of heat treatment on the mechanical properties of Ni₃Al-based alloys are discussed.     

An atomistic simulation of site preference and vibrational properties of UMxAl12-x （M = Fe, Co, Ni, Cr and Mn） and UMxAl1z-xHx

A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and their related hydrides. Calculated results show that Fe, Co, Ni, Cr or Mn atoms preferentially substitute Al at the 8f site. Interstitial H atoms only occupy 2b interstitial sites in UMxAl12-x. Calculated lattice constants are found to agree with a report in the literature. Elastic constants and bulk modulus of UMxAl12-x and UMxAl12-xH were also investigated. In particular, the phonon densities of states (DOS) of these actinide compounds were evaluated for the first time.     

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.     

羰基铁镍纤维的磁场诱导制备及结构特性研究

以羰基铁与羰基镍为原料,采用磁场诱导热分解法制备了羰基铁镍纤维.研究了羰基铁和羰基镍在不同的流量比下,所制备纤维的结构、形貌特征.结果发现:不同组份的羰基铁镍纤维,呈现不同的结构(bcc或fcc),且碳元素以不同形式存在,其形貌呈现直线型、“Y”型和“Z”形的特征.通过对羰基铁镍纤维生长机理的研究,发现纤维呈现不同形貌的原因,是由于受到晶体生长界面干扰的影响.通过对影响羰基铁镍纤维生长因素的调控(分解温度和磁场强度等),可改变羰基铁镍纤维的形貌和直径.     

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.     

CaO-Al_2O_3-P_2O_5玻璃的结构与相变

FT -IP分析表明 ,5 0CaO·(5 0 -x)P2 O5·xAl2 O3 (x=0～ 7 5 )玻璃中同时存在偏磷酸盐和焦磷酸盐结构基团 ,随着摩尔比增大 ,P原子聚合度下降 ,析晶种类受此影响。Al3 存在于网络外 ,随着Al2 O3 含量增加 ,玻璃熔体粘度增大 ,玻璃分相受到抑制     

Effects of Ru on microstructure stability and mechanical properties of Ni_3Al single crystal alloy

The effect of Ru on microstructure stability and stress rupture properties of a Ni_3Al single-crystal alloy was investigated. The experimental results showed that the addition of 2%Ru(mass fraction) improved the microstructure stability due to the restraint of harmful Y-NiMo phase formation during the thermal exposure at the high temperature above 1 000℃.And the reason may be that the addition of Ru increased the degree of Mo supersaturation in bothγandγ' phases,and hence suppressed the precipitation of ...     

La_(1-x)Sr_xCo_(1-x)B_xO_3(B=Fe,Ni,Cr)催化CO氧化活性及其表面氧研究

研究了 L a1-x Srx Co1-x Bx O3 (B=Fe,Ni,Cr)复合氧化物催化剂催化 CO氧化活性 ,并通过氧的程序升温热脱附 (TPD)研究了该类催化剂的表面氧 ,结合活性与表面氧随 x的变化规律讨论了表面活性氧种     

多主元FeNiMnCr0.75Alx高熵合金微观结构和力学性能的研究

研究了合金中Al含量的增加对铸态FeNiMnCr_0.75Al_x（x=0.25，0.5，0.75，原子分数）高熵合金晶体结构及力学性能的影响。采用X射线衍射仪（XRD）和透射电子显微镜（TEM）对合金的微观结构及形貌进行分析，采用维氏硬度计和MTS万能试验机测试合金的硬度和室温压缩性能。试验结果表明，铸态下，FeNiMnCr_0.75Al_x高熵合金均由bcc和fcc两种晶体结构的相构成。随着Al含量的增加，合金中bcc结构的相的相对含量逐渐增加，导致硬度和压缩屈服强度也随之升高，应变量降低；且Al含量的增加最终也促使合金中无序bcc结构的相逐渐转变为Ni：（Mn+Al）=1：1（原子分数比）型有序bcc结构的相。     

尺寸可控的固相萃取吸附剂Ni/Al LDH的制备

采用非稳态共沉淀方法制备了无定形的Ni/Al LDH纳米粒子,水热处理过程促进了无定形沉淀的结晶,从而得到稳定的六边片状Ni/Al LDH纳米粒子胶体分散体系。通过调整胶溶温度和胶溶时间控制Ni/Al LDH纳米粒子的形貌和尺寸,对比不同胶溶温度和胶溶时间下得到的样品,得出制备Ni/Al LDH纳米粒子的最佳条件为胶溶温度130℃,胶溶时间24 h。由于Ni/Al LDH纳米粒子独特的带电及结构性质,具有较好的吸附性能,可将其制作成固相萃取柱,实现纳米材料与样品前处理技术的有机结合,优化样品前处理技术。