Microscopic phase-field simulation for nucleation incubation time of Ni_(75)Al_xV_(25-x)alloy

1INTRODUCTION Theincubationtimeandnucleationofalloysinprecipitationprocesshavebeenofscientificinterestformanyyearsduetotheirimportanceinphasetransformation[13].Theincubationtimehasdirectrelationswithprecipitationmechanism,soitcer tainlyaffectsthemorphologyofalloytosomeex tent.Howevertheincubationtimeisveryshortanddifficulttomeasurewithexperimentalmeth ods.Withthecomputersimulationtechnique,theinstantaneousmessageoftheincubationtimeandprecipitationmechanismsonnanometricscalecanbeobtained.K…     

Simulation of the precipitation process of Ni75AixV25-x alloys incorporated in the microelasticity field

The microelasticity field was incorporated into the microscopic phase-field equation for the ternary alloy systems, the morphology evolution and coarsening behavior of the Ni75AixV25-x alloy were simulated. The γ phase precipitates initially for Ni75Al7aV17.9 and Ni75Al5.5V19.5 alloys and the two phases transform from the equiaxed or strip-like to the quadrate as the growth and coarsening processes. For the anisotropic elasticity interaction of the system, the orientation of γ is along the 〈001〉 directions and the θ phase is along the short axis direction of [10]. Analysis of the structure and the pair-correlation functions indicate that the average precipitate length scale of the particles increases at the late-stage coarsening, and the dynamical scaling behavior is obeyed.     

Microscopic phase-field simulation for coarsening behavior of L12 and DO22 phases of Ni75Cr x Al25? x alloy

Based on the microscopic phase-field dynamic model and the microelasticity theory, the coarsening behavior of L1₂ and DO₂₂ phases in Ni₇₅Cr _x Al_25−x alloy was simulated. The results show that the initial irregular shaped, randomly distributed L1₂ and DO₂₂ phases are gradually transformed into cuboidal shape with round corner, regularly aligned along directions [100] and [001], and highly preferential selected microstructure is formed during the later stage of precipitation. The elastic field produced by the lattice mismatch between the coherent precipitates and the matrix has a strong influence on the coarsening kinetics, and there is no linear relationship between the cube of the average size of precipitates and the aging time, which does not agree with the results predicted by the classical Lifshitz-Slyozov-Wagner. The coarsening processes of L1₂ and DO₂₂ phases are retarded in elastically constrained system. In the concurrent system of L1₂ and DO₂₂ phases, there are two types of coarsening modes: the migration of antiphase domain boundaries and the interphase Ostwald ripening. Foundation item: Project(50671084) supported by the National Natural Science Foundation of China; Project(20070420218) supported by China Postdoctoral Science Foundation     

Microscopic phase-field simulation for coarsening behavior of L12 and DO22 phases of Ni75CrxAl25-x alloy

Based on the microscopic phase-field dynamic model and the microetasticity theory, the coarsening behavior of L12 and DO22 phases in Ni75CrxAl25-x alloy was simulated. The results show that the initial irregular shaped, randomly distributed L12 and DO22 phases are gradually transformed into cuboidal shape with round comer, regularly aligned along directions [100] and [001], and highly preferential selected microstructure is formed during the later stage of precipitation. The elastic field produced by the lattice mismatch between the coherent precipitates and the matrix has a strong influence on the coarsening kinetics, and there is no linear relationship between the cube of the average size of precipitates and the aging time, which does not agree with the results predicted by the classical Lifshitz-Slyozov-Wagner. The coarsening processes of L12 and DO22 phases are retarded in elastically constrained system. In the concurrent system of L12 and DO22 phases, there are two types of coarsening modes: the migration of antiphase domain boundaries and the interphase Ostwald ripening.     

Microscopic phase-field simulation of Cr atom substitution character during formation of Ll2 and DO22 phases in Ni-Cr-Al alloy

The simulations of Cr atom substitution character during the formation of L12 and DO22 phases in Ni-Cr-Al alloy were performed at 873 K based on microscopic phase-field model. It is found that the substitution of Cr is affected by Cr and Al contents and limits of occupation probabilities of Cr atom in L12 phase are present. The precipitate is single L12 phase when the component is less than the limit, Cr atoms substitute the Al sublattices in Ll2 phase, and both of atoms Al and Cr occupy the β-sites and complex phases Ni3（Al1-xCrx） are formed; Cr atoms enter Ni sites when Al and Cr contents exceed the limit, and substitute β-sites or both of α- and β-sites. The DO22 phase is formed at the boundary of Ll2 phase.     

Microscopic phase-field simulation of L12 and D022 phases during the early precipitation process of Ni-Cr-Al alloys

1. Introduction The microscopic phase-field kinetics model was developed as a novel method of material simulation in 1990s. It is a deterministic phase-field method based on Onsager and Ginzburg-Landau theory. Ginzburg- Landau method was aimed at investig…     

Microscopic phase-field simulation of the coarsening behavior of coherent precipitates in Ni-Al alloys

On the basis of the microscopic phase-field dynamic model and the microelasticity theory, the characteristics of the coarsening behavior of γ＇ phase in Ni-Al alloys have been systematically studied in a certain volume fraction of the precipitates. It was found that the initial irregular shape, randomly distributed γ＇ phase, gradually transformed into cuboidal shape, regularly aligned along the [100] and [010] directions, and a highly preferential selected microstructure was formed during the later stage of precipitation. The volume fraction of the precipitates produced some effects on the precipitate morphology but did not produce an obvious effect on the regularities of precipitate distribution. The coarsening rate constant from the cubic growth law decreased as a function of volume fraction for small volume fractions, remained constant for intermediate volume fractions, and increased as a function of volume fraction for large volume fractions. During the coherent coarsening process, four ＂splitting＂ patterns between γ＇ phases, which belonged to different antiphase domains, were produced via particle aggregation, such as an L-shaped pattern, a doublet, a triplet, and a quartet.     

Microscopic phase-field simulation of Cr atom substitution character during formation of Ll2 and DO22 phases in Ni-Cr-Al alloy

The simulations of Cr atom substitution character during the formation of Ll2 and DO22 phases in Ni-Cr-Al alloy were performed at 873 K based on microscopic phase-field model. It is found that the substitution of Cr is affected by Cr and Al contents and limits of occupation probabilities of Cr atom in Ll2 phase are present. The precipitate is single Ll2 phase when the component is less than the limit, Cr atoms substitute the Al sublattices in Ll2 phase, and both of atoms Al and Cr occupy the β-sites and complex phases Ni3(Al1-xCrx) are formed; Cr atoms enter Ni sites when Al and Cr contents exceed the limit, and substitute β-sites or both of α- and β-sites. The DO22 phase is formed at the boundary of Ll2 phase.     

Cooling Rate Dependence of Structural Order and Energy Landscape in Zr55Cu35Al10 Glass

论冷却速率对Zr55Cu35Al10合金结构和能量的影响

赵静锋,谢祥续,陈锋,狄凯龙,周雪峰*

（常熟理工学院 材料工程学院,江苏 常熟 215500）

中文说明：

经典分子动力学模拟被广泛应用于非晶合金的快速冷却过程研究。然而,模拟冷却速率比实验冷却速率高几个数量级。本文以Zr55Cu35Al10合金为例,发现在略低于玻璃转变温度的温度下加入等温退火,延长等温退火时间可有效降低冷却速率。用这种方法获得的非晶样品具有显著的能量稳定性和更有序的中短程序结构。

关键词：经典分子动力学模拟,冷却速率,等温退火,能量稳定性,短程有序,中程有序

     

Transport Properties of Polycrystalline La2/3Ca1/3Mn1-xCuxO3

The infuence of Cu dopant (x) and sintering temperature(Ts) on the troansport propeties of La2/3Ca1/3Mn1-xCuxO3 series samples prepared by Sol-Gel technique was investigated.X-ray diffraction patterns show that all the samples with different Cu dopant and sintering temperatures (Ts) are of single phase without obvious latice distortion.Experimental results indicate that the insulator-metal transition temperature is diectly related to the sintering temperature and Cu dopant x.It is interesting to observe that a proper amount of Cu dompant can substantially improve magnetoresistance effects.     

First-principle investigation on stability of Co-doped spinel λ-Mn4-xCoxO8

The mechanism of stability of Co-doped spinel λ-MnO2 that is referred to as spinel LixMn2O4 （x=0） was studied by using the first-principle calculation method. The total energy and formation enthalpy can be decreased remarkably due to the Co substation, resulting in a more stable structure ofλ-MnxCr2-xO4. The bond order and DOS analysis were given in detail to explain the nature of stability improvement. The calculated results show that as the content of Co dopant increases, the bond order of Mn-O becomes larger and the peak of density of states around Fermi level shifts toward lower energy. The charge density distribution illustrates that the Mn-O bonding is ionic and partially covalent, and the covalent Mn-O bonding becomes stronger with the increase of Co dopant content. The results confirm that the Co-doping will enhance the stability of λ-MnO2 and hence improve the electrochemistry performance of LixMn2O4.