TC17钛合金自表面纳米化机制及组织演化

采用二元合金晶体相场模型,耦合原子密度场和浓度场,在扩散时间尺度上模拟过冷熔体的形核,生长及粗化过程.研究表明:增加冷却速率,模拟区域内晶核富集,快速长大;一定范围内,随着冷却速率增大,晶粒尺寸减小,组织细化;晶粒长大过程中,晶界主要依靠位错的迁移或攀移进行运动.二元合金模拟还可以应用到枝晶凝固、外延生长,调幅分解中,前景广阔.     

Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations

A recently developed phase-field crystal (PFC) model incorporates elasticity and plasticity in the microstructural evolution of materials naturally by representing the density field for the crystalline state by periodic functions and by using a constant density for liquid state. PFC is of great interest in nano- and micro-structural modeling of materials because it is a model with atomistic scale details but is applicable to diffusive time scales. However, determining model parameters for specific materials is one of the less developed aspects of PFC modeling. In this article, molecular dynamics (MD) simulations of solid–liquid structures for Fe were performed using the modified embedded-atom method to determine the melting point, latent heat, expansion in melting, density profile, and liquid structure factor. The influence of simulation cell size on the results of MD simulations was also investigated. The melting temperature, density profile, and liquid structure factor were used as inputs to find model parameters required by the PFC model for Fe. The spatial derivative order of the PFC time-evolution equation was reduced from four to two, and the resultant system of partial differential equations was solved numerically using the finite element method. The required simulation domain and element size for the convergence of the PFC simulations were determined, and the expansion in melting, latent heat and solid–liquid surface free energy were calculated. The PFC results were compared with the results of other computational and experimental works in the literature.     

液态Al凝固过程的微观结构转变特性

采用分子动力学方法对液态Ａｌ的凝固过程中的微观结构转变特性进行了模拟研究,发现在凝固过程中以１５５１键型数目的变换最为显著,模拟结果表明：随着温度降低,系统有序度增加,无序度下降。     

平面流铸雾化制取锡铅合金粉末的研究

传统平面流铸技术是用于生产微晶或非晶合金薄带的一种快速凝固技术。在传统平面流铸技术的基础上,开发出一种新型的快速凝固制粉技术—平面流铸粉末制备技术。自行设计制造了平面流铸粉末制备工艺试验装置,用此工艺装置制取了锡铅合金粉末,试验分析了制粉工艺参数对所制取锡铅合金粉末的尺寸分布和形貌的影响规律。大量工艺试验表明,平面流铸制粉工艺能对所制取的锡铅合金粉末进行速度分级。     

Sn60Pb40 solder powders produced by the planar flow casting atomization process

Conventional planar flow casting (PFC) is one of rapid solidification processes for the fabrication of microcrystalline or amorphous ribbons. Based on the conventional PFC process, the planar flow casting atomization (PFCA) process has been developed, which is a new rapid solidification process for the production of metal powder directly from alloy melts. A prototype experimental apparatus was designed and manufactured.With the apparatus, Sn60Pb40 alloy solder powders were prepared, and the effects of the main technological parameters on the powder size distribution and morphology were experimentally studied. The experimental investigations indicate that the metal powders produced by the PFCA process can be classified by velocity; and fine spherical tin-lead alloy solder powders can be fabricated by adjusting the technical parameters. The new PFCA process has such features as high productivity and efficiency, low energy consumption, simple operation,short technological process, and large gross yield.     

Phase Field Crystal Model and Its Application for Microstructure Evolution of MaterialsEI北大核心CSCD

With the rapid development of computer technology, the roles of computer numerical simulation technology in materials are more and more prominent. Computer numerical simulation technology, real experimental observation and theoretical model analysis are the same important and are known as three great scientific research methods since the 20th century. In this paper, several important computational numerical simulation methods are briefly compared, firstly, in the spatial characteristic resolution scale and the characteristic time scale, for example, for molecular dynamics (MD), traditional phase field (TPF), and phase field crystal (PFC) method. For simulation of microstructure evolution in nano-scale, the PFC method is of the advantage on the characteristic time scale. Then, the PFC model, and its physical and mathematical basises for establishment, as well as the special feature of the method, are introduced. Next, the development of the PFC models are presented, including the PFC model of binary and multi-element alloys, of gas-liquid-solid three systems, of two-mode and multimode systems, as well as the key technology and the main procedure of the numerical calculation of the dynamic equation solution. After that, combining with the research works of the authors' group in the microstructure evolution of materials, several examples of important aspects of application of the PFC model are presented, including the nanostructure of defects of materials, dendritic growth and heterogenous epitxial growth, premelting under deformation at high temperature and dynamic recovery, extension and bifurcation of cracks on nanoscale, matalllic glass transition, defect structures of graphene, voids formation of electromigration in metal interconnects, microstructure in multiferroic composite matrials, and the formation of the structure of the metal foams. Finally, a summary is given and the development direction and future emphasis application and new fields of the PFC model are pointed out.     

微弧等离子增材制造NiCr合金的分子动力学数值模拟

微弧等离子增材制造NiCr合金快速凝固过程对增材制造的结构件微观组织结构性能具有重要影响. 采用分子动力学对微弧等离子增材制造NiCr合金构件生长过程中温度场变化及等轴晶生长过程进行模拟. 结果表明,冷却速率为3.38 K/ps和0.675 K/ps时,Ni-Cr体系呈现非晶凝固,0.077 5 K/ps冷却速率下,Ni-Cr体系自发形核长大,实现等轴晶凝固结晶过程,这为微弧等离子增材制造组织演变研究提供了理论支撑.     

Mg_7Zn_3合金玻璃转变过程局域结构与动力学关联的分子动力学模拟(英文)

采用分子动力学方法对Mg7Zn3合金快速凝固过程进行计算机模拟,研究玻璃转变过程局域结构与动力学之间的关联。结果表明:以Mg原子为中心的FK多面体和以Zn原子为中心的二十面体局域结构,对Mg7Zn3金属玻璃的形成起关键性作用。Mg(Zn)原子的扩散系数在熔点附近开始偏离Arrhenius关系,而满足幂指数规律。根据均方位移、非相干中间散射函数和非Gauss函数等时间相关函数,发现:随着温度的降低,β驰豫越来越显著,α弛豫时间以VFT指数规律迅速增加;而且半径较小的Zn原子比Mg原子呈现较快的弛豫动力学行为。另外,部分短程有序局域原子结构具有较慢的动力学行为,对β驰豫中笼子效应起主导作用;并随着其数目的大量出现,体系扩散系数开始偏离Arrhenius关系,玻璃形成过程微观结构转变温度T Strg与动力学转变温度Tc非常接近。     

Influence of Liquid Film Characteristics on Hot Cracking Initiation in Al-Cu Alloys at the End of Solidification

In this study, Al-4Cu alloy specimens with spherical grains and liquid films were obtained by isothermal reheating treatment. The hot cracking of the solidification process was determined using a modified constrained rod casting experimental apparatus, and the effect of liquid film characteristics at the end of solidification on hot cracking initiation of Al-4Cu alloys was systematically investigated by combining molecular dynamics simulations and other methods. With the extension of soaking time, the liquid fraction (liquid film fraction at the end of solidification) and grain shape factor increased with higher isothermal reheating temperatures. Additionally, the widened filling channel decreased the hot cracking initiation temperature and the critical hot cracking shrinkage stress was found to increase, thus reducing the hot cracking severity in Al-4Cu alloys. Molecular dynamics simulations revealed that with the extension of soaking time, the composition of the liquid film changed at different isothermal reheating temperatures, but the short-range structure and atomic ordering of the liquid film remained the same. The activity of the liquid film increased in equilibrium, leading to a decrease in viscosity and an increase in fluidity, which contributed to the filling behaviour. After isothermal reheating at 640 °C for 60 min, the liquid fraction reached the maximum, and the viscosity of the liquid film was the minimum. In addition, almost no hot cracks were found.     

计算机对“T”型铸钢件接头凝固特性的研究

本文针对普通铸钢件,用数值模拟法计算研究了不同比例、不同尺寸的“T”型接头在普通砂型铸造条件下凝固时间分布规律、凝固系数变化和拐角冷铁对其凝固过程的影响。得到有益于认识铸件中此类接头凝固特性和热节位置的变化规律,对工艺设计者认识和防止成型过程中产生凝固收缩缺陷是很必要的。     

Recent Progresses in Modeling of Nucleation During Solidification on the Atomic ScaleEI北大核心CSCD

Nucleation, the starting point of first-order discontinuous phase transformations, has long been an important issue in condensed matter physics and materials science. It plays a key role in determining the microstructures and mechanical properties of crystalline materials. As nucleation occurs at the atomic length scale and the diffusional time scale and is a typical stochastic event, investigating such kind of multiple scale issues will be taken up an enormous challenge. Because of the limitations of present experimental methods, it is still very hard to observe the nucleation process in situ. With the development of computational materials science, a deeper understanding of nucleation process has been obtained with the numerical modeling of nucleation process on the atomic scale. In this paper, some recent developments in modeling and simulation of nucleation process during solidification on the atomic scale are reviewed. Firstly, the development of classical nucleation theory and the step nucleation theory are reviewed. Then the developments in modeling of nucleation process by using the phase field method, Monte-Carlo method, Molecular dynamics method and the phase field crystal model are discussed. After that, some recent progresses in modeling of nucleation process during solidification in our research group by using the phase field crystal model are demonstrated. Finally, the outlooks of the future study on the nucleation during solidification are also presented.     

喷射成形中金属液滴凝固过程的计算机模拟

在群体动力学方法的基础上，提出了描述合金雾化液滴凝固过程动力学的数学模型，并将其与液滴的传热方程和运动方程相耦合，对A1—4．5％Cu(质量分数)合金液滴的冷却凝固过程进行了分析．结果表明，液滴冷却至一定温度时开始形核，随后晶粒长大；在形核过程中，晶粒尺寸分布区间较宽，形核后晶粒尺寸分布区间逐渐减小；液滴直径越小，冷却速度越快，晶粒数量密度越大，凝固结束时晶粒越细小．     

用改进的浓化时间法预测大型钢锭的宏观偏析

从宏观偏析产生的物理原理出发,对浓化时间法加以改进,并利用改进的浓化时间法对大型钢锭凝固过程中的碳偏析进行了计算。该方法计算简便、计算时间短、物理意义清晰,实现了对钢锭凝固时溶质富集过程的模拟。     

金属Cu熔化及晶化行为的计算机模拟

采用分子动力学方法对500个金属Cu原子的模型体系在熔化及晶化过程中的结构组态、能量变化进行了计算机模拟研究．原子间作用势采用FS势．模拟结果表明：在连续升温过程中，金属Cu在1444K熔化；在较慢冷却条件下，液Cu在1014K结晶；在较快冷速条件下，液Cu形成非晶态．从能量的角度分析了模拟过程中温度变化速率对结果的影响，并给出了体系微观结构与能量变化关系的物理图像．     

铸件定向凝固微观组织模拟

铸件微观组织模拟研究向定向凝固及单晶方面发展.简介了微观组织模拟的基本思路,引进三维枝晶包膜跟踪模拟理论,它是一种定向凝固的数值微观组织模拟方法,主要用于模拟一些特殊的对缺陷的存在很敏感的零部件.同时给出了用枝晶包膜跟踪法计算的二维凝固模拟结果.     

Stress/strain distributions for weld metal solidification crack in stainless steels

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Conference Reports

Abstract

The outcome of a long-term programme on the computer-aided design of castings, carried out at Sharif University of Technology, has been the development of computer simulation software known as SUTCAST. This is currently employed in 16 local foundries. The program is based on a numerical method involving a classical approach to an explicit three-dimensional heat-transfer finite difference method. The software has been designed for the solidification simulation of pure metals, and eutectic and long-freezing-range alloys. It has been written for IBM personal computers and compatibles in the Turbo C version 2.01 programming language.

This paper discusses the computer solidification simulation of an Al—12%Si casting poured in a sand mould and the heat- transfer coefficient at the metal—mould interface. A mathematical model for the estimation of the gap width at the metal—mould interface during solidification based on the plane strain thermoelasticity equations is suggested.

The solidification process for Al—12%Si contained with a sand mould was monitored by measuring temperature at different locations within the casting and the sand mould. An experimental procedure was employed to measure the displacement of the metal and mould walls during solidification. The width of the gap was measured as the difference between the location of the casting and the inner surfaces of the mould, which varies with time.

The computer results are compared with the experimental data and are shown to be in good agreement as regards to cooling curves, solidification time and gap size.     

液态Ca70Mg30合金快速凝固过程中纳米团簇结构形成演变特性模拟

采用分子动力学方法对液态Ca70Mg30合金快速凝固过程中纳米团簇结构的形成和演变特性进行模拟。采用原子团类型指数法(CTIM)对凝固过程中纳米团簇结构的演变进行分析。结果表明：系统在5×1011 K/s的冷速条件下形成以1551、1541和1431为主的非晶态结构,非晶转变温度约为530 K;(120120)二十面体基本原子团对系统非晶结构的形成起到决定性的作用,并且原子半径较小的Mg原子更容易占据二十面体基本原子团中心原子的位置;同时,纳米团簇主要是通过中等尺寸团簇的合并而形成,纳米级大团簇的形成演变过程呈现出类似于非晶晶化过程的3个阶段式的变化。     

磁控溅射薄膜生长的模拟方法

磁控溅射技术制备的薄膜膜层均匀,内部无气孔,密度高,与衬底的附着性良好,薄膜质量高,被广泛应用于科学研究和工业生产中,且适合应用计算机模拟来研究溅射过程和溅射结果,这样既可以检验模拟的准确性,又可以对实验现象的内在意义进行挖掘,为后续实验提供参考信息。在介绍磁控溅射薄膜生长常用模拟方法原理的基础上,详细讨论了第一性原理(First-principles calculations)、分子动力学(Molecular dynamics,MD)和蒙特卡洛(Monte Carlo,MC)等3种方法的适用条件和模拟结果,从3种方法适合解决的问题、相互之间的区别等方面,对国内外最新的研究进展进行总结与分析。发现3种方法在精确度和计算量上依次递减,在可模拟的时间和空间尺度上依次递增,在模拟对象上,第一性原理方法由于其高度的精确性被广泛应用于对薄膜本身的性质或对粒子间的运动等方面,且模拟结果可以是具体数值,从而对实验进行更加精确的预测和指导,分子动力学方法多用于模拟薄膜生长过程和原子间行为等方面,蒙特卡洛方法相较于前两者,用途更加广泛,可模拟的对象除了薄膜本身,也可以对电磁场等进行模拟。最后,对磁控溅射薄膜生长模拟未来的研究方向进行了展望。