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     

钢铁材料中形变诱导相变超细化机理研究

通过计算机编程建立奥氏体相中12[1 1 0]刃位错、奥氏体相中非形变区和形变区奥氏体/铁 素体相界模型.用实空间的连分数方法计算了非形变区和形变区奥氏体/铁素体相界界面能， 计算了碳、氮及微合金元素在完整晶体及位错区引起的环境敏感镶嵌能，进而讨论形变过程 中铁素体形核的难易程度，碳、氮及合金元素在位错区的偏聚及析出与铁素体细化的关系. 计算结果表明：α-Fe易于在高密度位错区（形变带、亚晶界、晶界）形核，在奥氏体形变 过程中，就会大大提高α-Fe形核率，细化铁素体晶粒；碳、氮和微合金元素易于单独或共 同 关键词： 奥氏体/铁素体相界 刃位错 形变 晶粒细化     

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     

杂质对镁合金耐蚀性影响的电子理论研究

利用大角重位点阵模型建立了Mg合金［0001］对称倾斜晶界模型，应用实空间的连分数方法计算了杂质在晶界的偏聚能，杂质原子间相互作用能和不同体系的费米能级，讨论了杂质在晶界的偏聚行为，杂质间的相互作用与有序化的关系及杂质对镁合金腐蚀性能影响的物理本质. 计算结果表明，杂质原子偏聚于晶界，且主要偏聚于晶界的压缩区；杂质原子间相互排斥，因此在晶界区形成有序相；费米能级与材料的腐蚀电位存在这样的关系：材料的费米能级越高，其腐蚀电位就越低，容易被腐蚀，相反费米能级低，其腐蚀电位就高，不容易腐蚀. 体系中成分不同区域的费米能级差导致电子从费米能级高的区域流向费米能级低的区域，正是费米能级差构成了镁合金电化学腐蚀的电动势. 关键词： 电子理论 晶界偏聚 镁合金 腐蚀机理     

合金元素对钢中NbC异质形核影响的第一性原理研究

为了探索不同合金元素对Nb C异质形核的影响,本文利用第一性原理研究了合金元素X(X=Cr,Mn,Mo,W,Zr,V,Ti,Cu和Ni)对ferrite(100)/Nb C(100)界面性质的影响,并且分析了上述合金元素掺杂前后界面的黏附功、界面能和电子结构.研究结果表明,Cr,V和Ti掺杂的界面具有负的偏聚能,说明它们容易偏聚到ferrite/Nb C界面,但Mn,W,Mo,Zr,Cu和Ni却难以偏聚到此界面.当Mn,Zr,Cu和Ni取代界面处的Fe原子后,界面的黏附强度降低,即这些合金减弱铁素体在Nb C上的形核能力.然而Cr,W,Mo,V和Ti引入界面后,其黏附功比掺杂前的界面要大,且界面能均降低,即提高了界面的稳定性.因此,W,Mo,V和Ti,尤其是Cr,能够有效地促进铁素体形核和细化晶粒.电子结构分析表明,Zr和Cu引入界面后,界面处的Zr,Cu原子和C原子的相互作用变弱;然而Cr和W引入界面后,Cr,W和C原子之间形成了很强的非极性共价键,提高了ferrite/Nb C界面的结合强度.     

Bi，Sb及稀土元素对AZ91镁合金高温性能影响机理研究

利用大角重位点阵概念建立了AZ91镁合金基体(α相)和镁［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体系的结构能,环境敏感镶嵌能以及相互作用能.结果发现,在镁合金基体中,Al和稀土形成团簇时比较稳定,Al,Bi或Sb与稀土形成团簇时不稳定.Bi或Sb和稀土元素同时存在于AZ91镁合金中时,一方面Bi或Sb将可与RE结合形成RE₂Bi(RE₂Sb)或RE-Bi(RE-Sb)化合物弥散分布于晶界,另一方面镁合金基体中会形成Al_{11关键词： 电子理论 晶界偏聚 合金元素 高温性能}     

铜基大块非晶合金添加微量元素对腐蚀行为的影响机理研究

通过分子动力学方法模拟了Cu-Al合金液相,然后模拟降温过程得到Cu-Al非晶合金.通过计算机编程建立了Cu-Al-M非晶基体、Cu-Al-M非晶表面及吸附O原子Cu-Al-M非晶表面原子结构模型.利用实空间连分数方法,研究了添加微量合金元素Zr,Nb,Ta,V,Y,Sc对Cu基大块非晶合金的腐蚀行为的影响机理.研究发现合金元素Zr,Nb,Ta,V,Sc不向清洁Cu基非晶表面偏聚,但除Y外向有氧吸附的表面偏聚,说明有氧吸附后Cu基非晶表面偏聚发生逆转.键级积分计算表明Zr,Nb,Ta,V,Y,Sc元素均增大与氧之间的结合力,易形成氧化膜,提高Cu基大块非晶的耐蚀性.稀土Y提高Cu基大块非晶的耐蚀性可能是由于它向合金与氧化膜界面偏聚并提高了合金与氧化膜的结合力.     

ZA27合金中稀土及铁的晶界偏聚与交互作用

根据分子动力学理论建立了液态ZA27合金的原子集团，结合计算机编程构造出ZA27合金α相与液相共存时的原子构形及α相大角度重位点阵晶界模型.利用递归法计算了铁、稀土元素 固溶 于晶粒内，游离于固液相界面及其在α相晶界处的环境敏感镶嵌能，计算了铁、稀土元素与 Al 的键级积分.由此得出：铁、稀土处于固液相界区比在晶内更稳定，解释了铁、稀土在α相内溶解度很小，结晶时富集于固液相界前沿液体中，从而导致凝固结束后铁、稀土元素偏聚于晶界，并形成成分复杂的稀土化合物的事实. 关键词： 稀土 晶界 递归方法 电子结构     

稀土对镁合金应力腐蚀影响电子理论研究

建立了镁合金纯净晶界及其析出Mg₁₇Al₁₂相的晶界原子集团，应用实空间的递归方法计算了铝、稀土元素在晶界的偏聚能，晶界处铝、稀土原子间相互作用能和不同体系的费米能级.讨论了铝、稀土在晶界的偏聚行为，铝、稀土原子间的相互作用与有序化的关系及稀土对镁合金晶间应力腐蚀影响的物理本质.研究发现：铝、稀土原子偏聚于晶界；铝原子间相互排斥，在晶界区形成有序相Mg₁₇Al₁₂，稀土原子间互相吸引，形成原子团簇；稀土原子团吸引铝原子，使铝原子渗入稀土团簇中，形成稀土化合物.因此，稀土具有抑制铝在晶界形成导致应力腐蚀的阴极相Mg₁₇Al₁₂的作用，提高镁合金的晶间应力腐蚀抗力. 关键词： 电子理论 镁合金 应力腐蚀 稀土     

Nb-Al合金高温氧化机理

通过自编软件建立了铝氧化膜与基体铌界面的原子集团模型,用递归法计算了合金的原子埋置能、原子结合能等电子参数,从电子层面分析铌合金高温氧化机理.研究表明:铝通过晶界扩散偏聚在合金表面,并与氧结合生成致密的Al2O3氧化膜,阻挡氧向铌基体扩散.晶界和稀土元素能提高氧化膜与基体间的原子结合能,增加其界面的结合强度,加强氧化膜与基体铌间的黏附性.因此,通过在合金中添加稀土元素或细化合金晶粒均能提高铌合金的抗高温氧化性能.     

Surface modifications of upgraded high-speed tool steel

The SW7M high-speed tool steel of composition Fe (80%), Mo (5%), Cr (4%), V (2%) and C (1%) was studied by conversion electron Mössbauer spectroscopy at 293 K. The specimen consists mainly of -Fe, martensite and austenite grains. The unwanted fraction of austenite was reduced by polishing the sample in an external magnetic field. At elevated temperatures, the SW7M steel exhibits a selective oxidation of its fraction. The corrosion rate is sigificantly reduced by N and Ti low-energy ion bombardment.     

Modelling of austenite grain growth kinetics in a microalloyed steel (30MSV6) in the presence of carbonitride precipitates

Austenite grain growth kinetics in the presence of secondary precipitates of a microalloyed steel (30MSV6) was studied employing quantitative metallographic techniques. Austenitizing experiments were carried out at 1,000, 1,100 and 1,200?°C. According to the experimental data, abnormal grain growth behaviour is observed at 1,100?°C while it is normal at 1,000 and 1,200?°C. TEM observation represents multicomponent carbonitride precipitate, (Ti,V)(C,N), in the as-received steel with a mean radius of 35?nm. A mathematical model is proposed considering austenite grain growth along with dissolution and coarsening kinetics of the multicomponent precipitates. The austenite grain growth model for short-term non-isothermal and subsequent long-term isothermal heating stages was developed using a statistical approach. The model includes an algorithm to estimate the size distribution of austenite grains. Precipitate mean field dissolution and Lifshitz–Slyozov–Wagner coarsening models were integrated in the proposed model to calculate the pinning pressure retarding the grain boundary movement. The mean austenite grain size and the grain size distribution (normal and abnormal) calculated by the model are in good agreement with experimental data.     

Electronic structure and bonding properties for Laves-phase RV2 (R=Ti, Nb, Hf, and Ta) compounds

The electronic structure and bonding properties of Laves-phase compounds RV₂ (R=Ti, Nb, Hf, and Ta) with C15 structure have been investigated using the full-potential linearized augmented plane-wave method. The results show that the chemical bonding is metallic–ionic–covalent in nature in these compounds, and the covalent bonding between V and V atoms strengthens with the atomic number, increasing among the RV₂ (R=Ti, Nb, Hf, and Ta) compounds. The density of states (DOS), equilibrium volume, and elastic properties are discussed, which is important for understanding the physical properties of RV₂ (R=Ti, Nb, Hf, and Ta) and may inspire future experimental research.     

Effect of alloying on the self-diffusion activation energy in γ-iron

The experimental data on the self-diffusion coefficient of austenite with different chemical compositions obtained by the radioactive isotope method have been analyzed quantitatively. The self-diffusion activation energy in pure γ-iron is shown to be ∼312 kJ/mol. Alloying of austenite with such elements as Mn, Mo, Nb, Ti, and Si (to a lower degree) increases the self-diffusion activation energy, and alloying with C, V, or Cr (for the element content ≥3 at %) decreases it. The empirical formula is derived for calculation of the self-diffusion activation energy in austenite solid solutions with complex composition.     

合金工具钢的X射线荧光光谱分析

本文介绍了用X射线荧光光谱仪测量合金工具钢中Mn,Cr,V,W,Ti,Nb,Co,Zr,Ni,Mo,S,P,Si和Cu十四个元素的方法,度样经砂轮抛光酒精棉擦拭后直接测量,结果与内控标样吻合,方法的精密度（n=8)除W,Tr,Nb和Zr外,大多数元素在0．13－9．59％,适应铬钒钢,锰钢,模具钢,中低合金钢等多种钢种的分析。     

Local electrical characteristics of passive films formed on stainless steel surfaces by current sensing atomic force microscopy

A current sensing atomic force microscope was used to study the topography and the local electronic properties of the passive film formed on a duplex ferrite-austenite stainless steel (Uranus 50). Comparison of current maps with topography AFM images reveals that the passive film covering austenite and ferrite phases exhibits different properties. On freshly formed passive film, a high and homogenous resistance (typically 10 GΩ for 1 V) characterises the film on austenite grains while current maps of the passive layer covering the ferrite grains show a high density of spots (few 100 MΩ for 1 V). Besides the current maps, local I-V curves acquired on austenite show wider band gap energy than the ones obtained on ferrite grains. Finally, the conductivity difference in passive films covering ferrite and austenite grains is discussed.     

铌合金电子结构及其高温氧化行为

为了从电子层面揭示Nb合金高温氧化的物理本质,采用递归法计算了Nb合金的电子态密度、原子镶嵌能、亲和能等电子结构参数,探索Nb合金高温氧化机理.研究表明:氧在Nb中具备较高的扩散速率和溶解度,且氧与Nb较易发生反应,生成氧化物,这使Nb的抗高温氧化性较差.原子镶嵌能的计算结果表明,合金元素Ti,Si,Cr在基体中稳定性较低,易向Nb合金表面扩散,形成富Ti,Si,Cr的表层.合金表层中氧与Nb,Ti,Si,Cr间具有较大亲和性,可以生成相应的氧化物,形成对合金具有保护作用的氧化膜. 关键词： 递归法 高温氧化 Nb合金     

In situ identification of organic components of ink used in books from the 1900s by atmospheric pressure matrix assisted laser desorption ionization mass spectrometry

Transport of N, O, and Ti during dc magnetron sputtering deposition of nanoscopic TiN/Ti and TiN structures on plasma nitrided M2 tool steel, as well as transport of metallic species composing the plasma nitrided steel substrates were investigated. N and O depth distributions were determined with subnanometric resolution using narrow resonant nuclear reaction profiling, whereas Ti was profiled, also with subnanometric depth resolution, by medium energy ion scattering. The surface elementary compositions of the TiN/Ti/nitrided steel and TiN/nitrided steel structures were determined by low energy ion scattering. The chemical compounds formed during deposition were accessed by X-ray photoelectron spectroscopy, indicating the presence of TiN, TiO₂, Ti oxynitrides, as well as other metallic nitrides and oxynitrides, but no metallic Ti was observed. Owing to the observed intensive atom mobility, the compositions of the deposited films on plasma nitrided steel structures varied continuously on a nanoscopic scale, from the core of the steel substrate to the bulk of the stoichiometric TiN films. The Ti interlayer assists interdiffusion of all species, in contrast to the TiN film layer, which is known to be a diffusion barrier. The improved adhesion of TiN hard coatings to plasma nitrided steel under working conditions is discussed in terms of the gradual compositional change around the interfaces and the atomic mobility during their formation.