钢铁材料组织超细化机理的电子理论研究

通过计算机编程建立奥氏体相中的1/2［110］刃位错，用实空间的递推方法计算碳、氮及合金元素在完整晶体及位错区引起的环境敏感镶嵌能，进而讨论碳、氮及合金元素在位错区的 偏聚及交互作用.计算结果表明：分立的轻杂质C，N易偏聚在位错区，它们在刃位错上方形 成柯氏气团；合金元素在完整的奥氏体晶体中趋于均匀分布，强、中碳化物形成元素（Ti, V, Nb, Cr）易在刃位错区偏聚，它们在位错上方形成柯氏气团，而非碳化物形成元素Ni偏 聚于位错线下方，或分布于非缺陷区；轻杂质加剧强碳化物形成元素在刃位错区的偏聚.当 温度下降使得C，N及合金元素的浓度超过其最大固溶度时，在钢的奥氏体刃位错区将有C，N化合物脱溶，这些化合物可作为奥氏体再结晶的异质晶核，细化晶粒. 关键词： 电子结构 位错 超细化     

微合金化元素晶界偏聚与钢的超细化理论研究

通过计算机编程建立钢奥氏体相中Σ5〈001〉/(210)大角晶界模型，用实空间的递推方法计 算碳、氮及微合金元素在完整晶体及晶界区引起的环境敏感镶嵌能，进而讨论碳、氮及微合 金元素在晶界区的偏聚及交互作用.计算结果表明，轻杂质C，N易偏聚于晶界区，且形成气 团；微合金元素在完整的奥氏体中趋于均匀分布，Ti，V，Nb易占位于晶界三角棱柱的顶部( 压缩区)，且其加入量足够大时，它们能够在晶界区形成气团；微合金元素能够偏聚于C，N 掺杂的大角晶界区，当温度下降使得C，N及微合金元素的浓度超过其最大固溶度时，在钢的 奥氏体晶界区将有C，N化合物脱溶，这些化合物既可成为奥氏体再结晶的异质晶核，又可以 阻碍奥氏体晶粒长大，故可起到细化晶粒作用.在微合金元素中Nb的细化效果最好. 关键词： 电子结构 晶界偏聚 超细化     

α-Fe裂纹的分子动力学研究

通过分子动力学方法，模拟了α-Fe裂纹的单轴拉伸实验中的形变过程.研究了不同晶体取向裂纹的形变特点和断裂机理，观察到各种形变现象，如位错形核和发射，位错运动，堆垛层错或孪晶的形成，纳米空洞的形成与连接等.计算结果表明，裂纹扩展是塑性过程和弹性过程相结合的过程，其中塑性过程表现为由裂尖发射的位错导致的原子切变行为，而弹性过程的发生则是由无位错区中的原子断键所导致.同时还研究了α-Fe裂纹的形变特点和断裂机理与温度场和应力场的依赖关系.     

第一性原理研究合金元素对逆变奥氏体在Cu沉淀上异质形核的影响

超高强度马氏体钢的力学性能强烈依赖于逆变奥氏体的形状、尺寸及含量.通常,提高逆变奥氏体含量,有助于改善超高强度钢的塑韧性.对含Cu马氏体淬火钢时效处理时, Cu粒子会在马氏体组织边界沉淀,并作为质点促进逆变奥氏体形核.为了探索不同合金元素对逆变奥氏体在Cu沉淀上异质形核的影响,本文利用第一性原理方法研究了合金元素X (X=Cr, Al, Mo, W, Ni, Co, Mn)对Cu/γ-Fe界面性质的影响,并分析了合金原子替换界面处Cu和Fe原子前后界面的黏附功、界面能和电子结构.研究结果表明,合金元素Cr,Mo, W, Mn替换Cu/γ-Fe界面处Cu原子时, Cu/γ-Fe界面处产生强烈的X—Fe共价键,黏附功增大且界面能减小,显著提高界面稳定性,促进γ-Fe在Cu沉淀上异质形核.而替换界面处Fe原子时,界面稳定性变化很小,掺杂原子与相邻的其他原子成键较弱.     

两相钛合金再结晶退火组织与织构演变的蒙特卡罗模拟

蒙特卡罗(MC)方法被广泛应用于模拟金属材料在退火过程中的静态再结晶行为. 在已有两相材料晶粒长大MC模型基础上, 引入形核阶段, 综合考虑再结晶晶粒吞并形变晶粒和再结晶晶粒竞争长大两种情况, 建立了退火时两相合金再结晶MC模型.结合电子背散射衍射所测 初始晶粒形貌、相成分、晶体学取向及应变储能相对值, 该模型被应用于TC11钛合金退火过程中的微观组织及织构演变模拟.结果表明, 所建模型能够较好体现退火过程中两相晶粒的形核及晶粒长大行为. 与β相相比较, α相具有较低的再结晶速率和较高的晶粒长大速率, 前者主要归结于α相较低的初始应变储能, 后者则体现了该条件下初始组织形貌、分布及两相比例对晶粒长大具有重要影响; 由于非均匀形核的影响, 模拟得到的再结晶速率变化与 假设均匀形核的Johnson-Mehl-Avrami-Kolmogorov 再结晶方程存在明显差异.同时, 两相的基本织构特征在退火过程中无明显变化, 但织构强度增加. 关键词： 两相钛合金 再结晶 蒙特卡罗方法 织构     

γ-α相变中不同晶界特征下铁素体生长形貌的相场模拟

利用多相场模型模拟了奥氏体(γ)-铁素体(α)相变过程中不同晶界特征下铁素体晶粒的形貌与生长动力学.模型中通过能量梯度系数和耦合项系数的协同变化定量表达晶界能与晶界迁移率的各向异性,同时固定相场界面宽度来保证计算精度.模拟结果显示:随着原奥氏体晶界能与铁素体-奥氏体晶界能比值σ_(γ,γ)/σ_(α,γ)的增加,三叉相界面处的平衡角β减小,铁素体晶粒沿原奥氏体晶界与垂直于奥氏体晶界方向的生长速率差变大.铁素体与奥氏体晶粒间的晶粒取向越接近,铁素体生长越缓慢.模拟结果可描述铁素体晶粒生长形貌的多样性,与实验结果符合.     

含Nb微合金钢应变诱导析出的模拟

基于物理冶金原理建立了微合金钢在热轧过程中流变应力、回复、再结晶和析出模型，模拟了含Nb微合金钢Nb（C,N）析出动力学，并利用Thermo-Calc软件计算了不同条件下析出粒子形核驱动力和元素平衡含量值，同时考虑了回复和再结晶对析出的影响.计算结果表明，该模型对含Nb微合金钢在不同热轧形变条件下模拟结果与实验结果符合较好，因此可以有效预测在不同热轧形变条件下析出粒子体积分数和析出粒子尺寸. 关键词： 微合金钢 位错密度 回复 再结晶     

Mg-Zr合金微观组织电子结构研究

用递归法计算了α-Mg与α-Zr的结构能、原子结合能,Mg/Zr界面能与Mg的表面能,Mg中Zr及Zr中Fe,Mn,Si,H等杂质原子相互作用能,Mg,Zr原子态密度及其在合金中的电荷变化. 计算发现,在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近,从而界面电子环境与Mg相似,为Mg形核生长提供有利条件;α-Zr的结构能、原子结合能低于相应的α-Mg,且Mg/Zr界面能低于Mg的表面能,从能量角度合理解释了Zr先于Mg从Mg熔体析出,并作为异质核心细化Mg晶粒的实验现象. 原子相互作用 关键词： 电子结构 晶粒细化 Mg合金     

Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响

基于密度泛函理论第一性原理方法,采用广义梯度近似下的PW91泛函形式,计算了合金元素Cr,Mo,Ni固溶于γ-Fe(C)的电子结构,从重叠聚居数、电荷布居数、态密度、差分电荷密度及结合能等计算结果分析探讨了合金元素在γ-Fe(C)中的键合性质及对奥氏体相稳定性的影响.结果表明:Cr,Mo在奥氏体晶胞中都存在金属键、共价键和微弱的离子键的共同作用,而Ni仅有金属键和共价键作用,几乎不受离子键作用,成键轨道主要是Cr,Mo,Ni的d轨道与Fe 3d,C 2p轨道的交互作用形成的.依据合金元素对γ-Fe(C)电子结构的影响,探讨了Cr,Mo,Ni固溶后对奥氏体相稳定性的影响.     

Bi，Sb合金化对AZ91镁合金组织、性能影响机理研究

利用大角重位点阵模型建立了AZ91镁合金α相［0001］对称倾斜晶界原子结构模型，应用实空间的连分数方法计算了Mg合金的总结构能，合金元素引起的环境敏感镶嵌能及原子间相互作用能，讨论了主要合金元素Al及Bi，Sb在AZ91中的合金化行为.计算结果表明，Al，Bi，Sb固溶于α相内或晶界区使总结构能都降低，起到固溶强化作用；合金元素在AZ91α相内趋于均匀分布，在晶界区易占位于三角椎上部.AZ91镁合金中加入Bi或Sb时，Bi或Sb比Al容易偏聚于晶界，从而抑制了Al在晶界的偏聚，促进基体中连续的Mg₁₇Al₁₂相的析出，提高AZ91合金室温性能； AZ91合金中(α相内和晶界区)主要合金元素Al和微加元素Bi，Sb都能够形成有序相Mg₁₇Al₁₂，Mg₃Bi₂或Mg₃Sb₂，且在晶界区形成的量大.Bi，Sb加入AZ91合金中，由于Bi，Sb抑制Al在晶界的偏聚，晶界区主要析出相为Mg₃Bi₂或Mg₃Sb₂，提高镁合金高温性能. 关键词： 电子理论 合金化 晶界偏聚 镁合组织与性能     

Multi-phase field simulation of grain growth in multiple phase transformations of a binary alloy

This work establishes a temperature-controlled sequence function, and a new multi-phase-field model, for liquid–solid–solid multi-phase transformation by coupling the liquid–solid phase transformation model with the solid–solid phase transformation model. Taking an Fe–C alloy as an example, the continuous evolution of a multi-phase transformation is simulated by using this new model. In addition, the growth of grains affected by the grain orientation of the parent phase(generated in liquid–solid phase transformation) in the solid–solid phase transformation is studied. The results show that the morphology of ferrite grains which nucleate at the boundaries of the austenite grains is influenced by the orientation of the parent austenite grains. The growth rate of ferrite grains which nucleate at small-angle austenite grain boundaries is faster than those that nucleate at large-angle austenite grain boundaries. The difference of the growth rate of ferrites grains in different parent phase that nucleate at large-angle austenite grain boundaries, on both sides of the boundaries, is greater than that of ferrites nucleating at small-angle austenite grain boundaries.     

Dislocation structure of coarse-plate perlite in carbon steel after cold and high-temperature strain

It is demonstrated that during cold plastic deformation of coarse-plate perlite in carbon steel, planar cementite defects play the key role in deformation transfer through interphase boundaries and promote dissolution of cementite plates. It is first established that the austenite substructure formed upon high-temperature deformation is inherited by cementite and ferrite components of perlite during the subsequent phase transformation.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 18–27, August, 2004.     

Effect of carbonitride precipitates on the abrasive wear behaviour of hardfacing alloy

Hardfacing alloy of martensitic stainless steel expect higher abradability to be achieved through the addition of nitrogen being provided by the fine scale precipitation of complex carbonitride particles. Niobium and titanium as the most effective carbonitride alloying elements were added in the Fe–Cr13–Mn–N hardfacing alloy to get carbonitride precipitates. Carbonitride was systematically studied by optical microscopy, scanning electronic microscopy and energy spectrum analysis. Abrasive wear resistance of hardfacing alloy in as-welded and heat-treated conditions was tested by using the belt abrasion test apparatus where the samples slide against the abrasive belt. It is found that carbonitride particles in the hardfacing alloy are complex of Cr, Ti and Nb distributing on the grain boundary or matrix of the hardfacing alloy with different number and size in as-welded and heat-treated conditions. A large number of carbonitrides can be precipitated with very fine size (nanoscale) after heat treatment. As a result, the homogeneous distribution of very fine carbonitride particles can significantly improve the grain-abrasion wear-resisting property of the hardfacing alloy, and the mass loss is plastic deformation with minimum depth of grooving by abrasive particles and fine delamination.     

The austenite microstructure evolution in a duplex stainless steel subjected to hot deformation

Abstract

The austenite microstructure evolution and softening processes have been studied in a 23Cr–6Ni–3Mo duplex stainless steel, comprising equal fractions of austenite and ferrite, deformed in uniaxial compression at 1000 °C using strain rates of 0.1 and 10 s^?1. The texture and microstructure evolution within austenite was similar in character for both the strain rate used. The observed large-scale subdivision of austenite grains/islands into complex-shaped deformation bands, typically separated by relatively wide transition regions, has been attributed to the complex strain fields within this phase. Organised, self-screening microband arrays were locally present within austenite and displayed a crystallographic character for a wide range of austenite orientations. The microband boundaries were aligned with the traces of {1?1?1} slip planes containing slip systems having high, although not necessarily the highest possible, Schmid factors. The slightly lower mean intercept length and higher mean misorientation obtained for the sub-boundaries at the higher strain rate can be ascribed to the expected more restricted dynamic recovery processes compared to the low strain rate case. Dynamic recrystallisation within austenite was extremely limited and mainly occurred via the strain-induced migration of the distorted original twin boundaries, followed by the formation of multiple twinning chains.     

Extended planar boundary inclinations in fcc single crystals and polycrystals subjected to plane strain deformation

When fcc single crystals with high-symmetry crystal orientations are deformed to moderate strains by rolling, tension or channel die compression, long dislocation boundaries inclined to the extension axis form. Similarly, long dislocation boundaries are often found in grains embedded in polycrystals deformed in the same manner. These extended planar boundaries (EPBs) are characteristically -30-40° from the extension direction and contain the transverse specimen axis. The objective of the present article is to demonstrate that EPBs formed during plane strain deformation are parallel to equivalent slip planes, a pair of hypothetical slip systems used for analyses of the strain and crystal rotation components in place of the larger number of physical slip systems. The coincidence of EPBs and equivalent slip plane inclinations is shown to account for persistent observations of EPBs in the angle range -30-40° from the rolling direction, in rolled single crystals of various initial orientations. The tendency of EPBs towards tilt or twist boundary character can also be rationalized on the basis of the equivalent slip system concept and consideration of the dislocation types available to be incorporated into EPBs.     

Dislocation emission from interphase boundaries in deformed nanocomposites

A theoretical model for emission of lattice dislocations from small-angle interphase boundaries characterized by both orientational and dilatational misfit in deformed nanocomposites is proposed. With allowance for the free surface of the material, the forces acting upon the dislocation structures of the interphase boundaries are calculated, through which the dependences of the critical shear stress for dislocation emission on different parameters of the boundary are found. It is shown that the influence of dilatational misfit and proximity of the interphase boundary to the free surface on dislocation emission is insignificant. It is established that the ability of interphase boundaries to emit dislocations is not uniform: emission of certain dislocations is facilitated as compared to ordinary small-angle grain boundaries, while emission of other dislocations may be inhibited.     

Kinetics of the eutectoid colony growth in a solid solution for simple alloy models

A simple model, which reflects the main features of the phase equilibria between austenite, ferrite, and cementite, is proposed to study the growth kinetics of pearlite-type eutectoid colonies. The previously developed microscopic theory of diffusional phase transformations in alloys developed earlier is used to simulate steady-state colony growth for several versions of this model. The existing phenomenological approaches are found to describe the main features of the colony growth kinetics qualitatively correctly; however, these approaches are insufficient to draw quantitative conclusions. The changes in the colony front shape as temperature T approaches eutectic point T _e and the structure of the interphase boundaries at various T are studied. At T near T _e , the initial phase (austenite) is found to wet the boundaries between the forming phases (ferrite, cementite), which results in a sharp increase in the interphase boundary thickness and a decrease in the junction angle between the phases at the colony front. The differences in the diffusion mobilities of interstitial (carbon) atoms in different phases are shown to be important to adequately describe the colony growth kinetics.