介观尺度模拟方法及其在金属材料微观组织演变中的应用

介观尺度模拟方法是表征金属材料微观结构变化或微观组织结构与力学性能之间关系的重要手段，可以在减少实验数量的基础上，将结果性实验向过程性实验转移，从而更直观地表征实验结果。针对金属材料常见的介观尺度模拟方法，对晶体塑性模型、蒙特卡罗法、相场法以及元胞自动机法进行了综述，回顾了不同方法的理论基础和发展历程，阐述了其特点及局限性；分别从金属材料织构演变、动态再结晶、固态相变和凝固相变等角度介绍了不同方法的典型应用场合，最后展望了该领域未来的发展趋势，以期为金属材料微观组织演变的介观尺度模拟提供更具参考性的方法。     

微观相场模型及其在合金固态相变中的应用

材料科学与工程领域中,相场法是计算材料学的重要分支。相场法在模拟与预测材料微观组织、形貌演化等方面的作用越来越突出。材料微观组织决定其宏观服役性能。商业合金材料性能的改变与控制,在很大程度上依赖于精细调控固态相变过程以期获得理想的微组织图斑。实验对于合金材料固态相变的分析侧重于结果的观测与讨论,对于相变动力学过程研究较少。基于微观扩散理论的相场模型在原子尺度上研究合金固态相变过程,这显著不同于其它的相场模型。本文系统阐述了微观相场模型在合金固态相变方面的研究思路及研究成果。在此基础上,阐述了当前研究的难点,展望了微观相场在固态相变领域的发展前景,最后特别指出了微观相场在合金相变方面未来的研究方向。     

铁基形状记忆合金及其相变特性

通过对铁基形状记忆合金从微米到亚纳米尺度的显微观察,讨论了铁基合金形状记忆效应的机制和特性。大多数有应用前景的铁基形状记忆合金与面心立方到体心四方（ｆｃｃ／ｂｃｔ）和面心立方到密排六方（ｆｃｃ／ｈｃｐ）相变有关。在这些相变体系中,对直接与形状记忆效应有关的应力诱发马氏体相变及其逆相变的模型进行了详细的研究。为取得良好的形状记忆效应,必须满足以下一些条件：（１）对ｆｃｃ／ｂｃｔ相变,ｂｃｔ马氏体的正     

铸造速度对Al-1.2Mg-0.7Si半固态合金组织演化影响的多尺度模拟

利用多尺度模拟方法研究了半连续铸造过程铸造速度对Al-1.2Mg-0.7Si合金凝固组织的影响.建立了温度场模型及相变模型,通过固相率变化将宏观尺度上的温度场计算和介观尺度上的微观组织模拟耦合起来,将计算得到的宏观尺度上的稳态温度场数据映射到介观尺度上,利用液固相变区域中元胞的平均过冷度确定半连续铸造过程中各个元胞的形核,采用溶质扩散模型描述晶粒长大.以Al-1.2Mg-0.7Si合金为研究对象,模拟了浇注温度为660℃,铸造速度分别为100、120、150、170、200mm/min时微观组织的演变.结果表明,当速度为150mm/min时,得到的组织均匀、细小、近球形,并进行试验验证,模拟结果与试验结果吻合.     

NiTi形状记忆合金的热瞬态相变与变形行为研究

通过材料的热-力循环实验及数字图像相关(DIC)测量方法来系统研究Ni Ti记忆合金的热瞬态行为,得到不同恒应力水平下及不同温度变化率下的热瞬态响应。根据得到的实验结果,系统分析了温度诱发马氏体相变中的马氏体带演化出现的原因、演化规律以及临界相变应力与温度的关系,揭示了Ni Ti记忆合金的热瞬态相变及变形演化与所在的应力状态及温度变化速率的密切关系,为Ni Ti记忆合金的热瞬态过程的有限元多尺度模拟提供重要的参考。     

Cr5支承辊用钢马氏体相变的相变塑性研究

以Cr5支承辊用钢为研究材料，采用热模拟实验对单轴应力作用下马氏体相变的相变塑性进行了研究。介绍了从径向膨胀曲线分离出相变塑性应变的数据处理方法，并讨论了该方法带来的误差，分析了马氏体相变动力学对实验结果的影响。实验结果表明，在Cr5支承辊用钢马氏体相变结束时，相变塑性应变与应力成线性关系，Greenwood—Johnson模型中的相变塑性参数是与应力无关的常数。     

板条状FCC／BCC相界结构和长大机制

魏氏体铁素体，上贝氏体和板条马氏体均是在过冷奥氏体板条状相变产物，它们的ＦＣＣ／ＢＣＣ相界都接近（１１１）ｔ密排面，本文用高分辨电镜在原子尺度上观察证实了板条马氏体相界台阶一位错结构，结合相变晶体学改进了板条马氏体和魏氏铁素体相界结构模型，这两个模型代表了（１１１）ｆ／（０１１）ｂ原子界面外延匹配可能的位错配置类型，同它们各自的长大动力学相容，贝氏体不可能上述二者之外的相界结构，应通过试验确定，它     

相变内耗与伪滞弹性

Fe-Ni-C在扩散型(珠光体)相变时呈现较高的内耗峰，说明相界面(尤其是高能相界面)的运动对相变内耗起到重要作用，建议建立一个内耗峰值与相界面能量之间的关系式，Fe-Ni-C中贝氏体相变的内耗特征与珠光体的相似，贝氏体相变孕育期内已发现相变内耗峰．结合溶质区的实验结果，证明贝氏体相变系扩散形核马氏体相变中相界面能量较低，导致其内耗峰值低于扩散型相变的峰值．马氏体相变的软模现象为相变形核机制提供启迪．fcc→hcp反铁磁相变抑制了马氏体相变动力学，但促发了fcc→fct相变，在ZrO2-CeO2一Y2O3陶瓷中，因m→t逆相变而引起的滞弹性可称其为伪滞弹性，其弛豫时间长达数日之久。     

半连续铸造速度对ZL201凝固组织影响的多尺度模拟

用多尺度模拟方法研究了近液相线半连续铸造中的ZL201合金的液/固相变。建立了描述连续铸造过程的温度场模型及相变模型,通过固相率变化将宏观和介观尺度上的模拟耦合起来。利用外推边界条件对ZL201合金在近液相线半连续铸造过程的稳态温度场进行了计算;根据连续铸造特点,提出了用液/固相变区域中元胞的平均过冷度作为形核计算的基本参数。对ZL201合金在铸造速度为1.5~10.0mm/s时的近液相线浇注的凝固组织进行了模拟。计算表明,铸造速度对半固态合金组织的形成有较大影响,当铸造速度在2.0~2.5mm/s时,可获得晶粒大小和分布良好的合金组织。     

高储氢量的钛一锰基储氢合金及制备方法

本发明涉及一种通过氧空位催化相转变控制纳米二氧化钛晶型的方法以及由此得到的纳米二氧化钛。本发明方法可以根据需要得到晶型完全可控的纳米二氧化钛，并克服了二氧化钛在相变温度跨越范围较大时造成晶粒粒径生长很大、难以满足纳米尺度的问题。     

Size dependence of martensite transformation temperature in nanostructured Ni-Mn-Sn ferromagnetic shape memory alloy thin films

In the present study, we report the influence of grain size on structural and phase transformation behaviour of nanostructured Ni-Mn-Sn ferromagnetic shape memory alloy thin films synthesized by dc magnetron sputtering. With increase in substrate temperature, the structural phase changes from austenite with L2₁ cubic crystal structure to martensite with monoclinic structure. In addition, field-induced martensite-austenite transformation is observed in magnetization studies using superconducting quantum interference device magnetometer. The martensitic transformation behaviour of these films depends critically on the microstructure and dimensional constraint. Both, the martensite start temperature (M_s) and austenite finish temperature (A_f) of these nanostructured films decreases with decreasing grain size. The excess free volume associated with grain boundaries has been observed to increase with decrease in grain size which in turn leads to an increase in the number of grain boundaries. It has been proposed that the grain boundaries impose constraints on the growth of the martensite and confine the transformed volume fraction in nanocrystalline structure. A martensite phase nucleated within a grain will be stopped at the grain boundaries acting as obstacles for martensite growth. The investigations revealed that below a critical grain size of 10.8 nm, the austenite phase is observed to be more stable than the martensite phase which leads to the complete suppression of martensitic transformation in these films.     

INFLUENCE OF GRAIN SIZE AND ORDERING OF PARENT PHASE ON M_s IN A CuZnAl ALLOY CONTAINING BORON

The effect of grain size and ordering of the parent phase on the critical points of thermoelasticmartensitic transformation in Cu-25.62 Zn-3.97 Al-0.0018 B(wt-%)shape memory alloyhas been investigated.Based on the thermodynamics of phase transformation,a linear rela-tionship between the starting temperature of martensitic transformation and the reciprocal ofthe square root of grain size is obtained,i.e.M_s temperature rises with increasing grain size.It shows a good agreement with the results of electric resistance measurement.Applying theLandau's theory,a quantitative relationship between M_s and the ordering parameter of theparent phase is set up,which is well confirmed by the results of X-ray diffraction and electricresistance measurement.The activation energy of the ordering process in the parent phase ofthe alloy is calculated to be 46 kJ/mol.     

Thermodynamic properties and phase stability of nanocrystalline metals

The fundamental thermodynamic functions of enthalpy, entropy, and Gibbs free energy, as functions of the excess free volume at interfaces, temperature, and grain size, have been derived for single-phase metal nanocrystals. The model was applied to predict the thermal features of nano-grain boundaries and the characteristics of phase transformation in nanocrystalline metals, such as the transformation temperature and the critical grain size for phase transformation at a given temperature. The model predictions have been verified by experimental studies on the β-Co ←→α-Co phase transformation in nanocrystalline Co prepared by ball milling.     

含硼的Cu—Zn—Al合金中母相晶粒度和有序度对Ms的影响

研究了母相平均晶粒尺寸和有序度对Cu-25.62Zn-3.97Al-0.0018B(wt-％)形状记忆合金热弹性马氏体相变点的影响。从相变热力学出发,得到马氏体相变点和晶粒尺寸的平方根的倒数成线性关系,并且随晶粒尺寸增大,马氏体相变点升高,与电阻法测得的结果符合很好。运用Landau理论,得到马氏体相变点和母相有序度的定量关系式,与X光衍射和电阻法试验的结果符合较好。求得试验用合金母相DO_3有序化的激活能约为46kJ/mol。     

Mechanically driven phase transformation in single phase Al62.5Cu25Fe12.5 quasi-crystals: Effect of milling intensity

In this work the effect of mechanical milling on the structure, thermal stability and hardness of single phase Al_62.5Cu₂₅Fe_12.5 icosahedral quasi-crystals has been investigated for different milling intensities. The results indicate that, irrespective of the milling intensity used, the quasi-crystals transform to a body-centered cubic (bcc) phase during milling. This transformation starts when the grain size of the QC phase is about 10 nm, which represents the critical grain size initiating the phase transformation. Upon heating the milled powder displays grain growth of the bcc phase at low temperatures, followed by transformation to the original icosahedral QC phase at higher temperatures. The phase transformations occurring during milling and subsequent annealing have a remarkable effect on the indentation hardness, which can be tuned within a wide range (7–10 GPa) as a function of the volume fractions of the different phases. This suggests that a composite material with optimized mechanical properties can be produced by appropriate thermo-mechanical treatments.     

Microstructure and mechanical properties of austenitic stainless steels after cold rolling

The effect of austenite stability on the evolution of microstructure and mechanical properties of three austenitic stainless steels during cold rolling has been studied. Samples of different grain sizes have been used to characterize the microstructures during deformation. In the case of 304/8% Ni and 304/10% Ni stainless steels, the transformation microstructures consist of mechanical twins: ε-martensite and α′-martensite. No hexagonal close-packed (hcp) ε-martensite was detected in 316 stainless steel. The volume fraction of α′-martensite formed increases with increasing strain in 304 and 316 stainless steels for a given grain size. The amount of α′ phase increases with a decrease in grain size in 304 stainless steel, while the formation of this phase has been found to be grain size insensitive in 316 stainless steel. The strain-hardening behavior exhibited by the three stainless steels used in this study indicates the contribution of both α′-martensite and grain size strengthening in the case of both 304 stainless steels, while only grain size contribution was found in the case of 316 stainless steel.     

改进高Cr铁素体耐热钢奥氏体化行为

开发了一种改进型的铁素体耐热钢,采用高精度差分膨胀仪对该钢种的奥氏体化行为进行了研究。研究表明加热速率对其微观组织和相变行为有着显著影响。随着加热速率的提高,原奥氏体晶粒尺寸下降,奥氏体转变所需的时间变短,奥氏体相变温度升高,并且还会导致沉淀无法充分溶解至基体中。     

晶粒尺寸对超低膨胀合金组织稳定性及相变特性的影响

系统地研究了晶粒尺寸对超低膨胀合金Ni32Co4Nb膨胀系数、组织稳定性及相变特性的影响。结果表明:平均晶粒尺寸对于Ni32Co4Nb棒材马氏体相变特性具有一定的影响,晶粒粗大更加易于发生相变,但平均晶粒尺寸对于Ni32Co4Nb棒材的平均线膨胀系数影响不大。因此,从保证Ni32Co4Nb棒材的内部质量和相变特性考虑,应将平均晶粒尺寸控制在150μm以下。     

The effect of boron and alpha grain size on the massive transformation in Ti–46Al–8Nb–xB alloys

Samples of Ti–46Al–8Nb containing up to 1 at.% B have been examined using optical microscopy after cooling over a wide range of cooling rates from the α phase field in order to understand the influence of boron and grain size on the massive transformation. The grain size of the samples was controlled either by varying the boron level or by appropriate processing of B-free and B-containing alloys. The results show that the addition of boron suppresses the feathery and the Widmanstätten transformation. The massive transformation and the lamellar transformation are strongly influenced by prior α grain size independent of whether the grain size was achieved by heat treatment or by addition of boron. In fine-grained samples the range of cooling rates over which the massive transformation occurs is restricted by formation of the lamellar microstructure at high cooling rates. These observations are discussed in terms of the factors controlling the nucleation and the progression of these transformations.     

临界区磁场热处理双相钢组织及性能的研究

采用定量金相、扫描电镜、透射电镜观察分析以及常规力学性能的试验等手段，研究施加磁场对临界区双相处理过程中的马氏体转变以及双相钢组织及性能的影响。结果表明：在不同的临界区热处理工艺下，外加磁场均明显促进冷却时的马氏体相的形成。外加磁场在使马氏体相尺寸更细小，分布更均匀的情况下使马氏体体积分数增加，相应地在磁场下处理的双相钢，其强度和塑性的配合水平得到进一步提高。