C~4~0, C~4~0^+, Nb@C~4~0^+, NbC~3~9^+, Nb@C~4~0H~4^+的 量子化学研究

用量子化学从头计算方法研究了C~4~0,C~4~0^+,Nb@C~4~0^+,NbC~3~9^+,Nb@C~4~0H~4^+的几何构型、电子结构和C~2~8一样,C~4~0(T~d)基态也为^5A~2态,笼骨架上具有四个悬挂键。计算结果表明C~4~0和C~4~0^+比NbC~3~9^+和Nb@C~4~0^+稳定,与实验结果一致。     

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.     

原位生成NbC增强YCF102熔覆层热力学与耐磨性研究

熔覆层性能难以满足特定的工艺要求,已成为限制激光熔覆发展的关键因素之一.鉴于此,在45号钢基体上制备出原位生成NbC增强YCF102熔覆层,并进行了热力学分析.通过XRD,SEM和EDS对其微观形貌及组成成分进行了分析,对其显微硬度及耐磨性进行了研究.结果表明:激光功率的改变对激光熔覆过程中原位反应的反应程度有显著影响,过大或者过小的激光功率均会对原位反应的发生起到抑制作用;YCF102熔覆层中原位生成的NbC颗粒的主要形态为四边形和花瓣形;当激光功率为525W时,原位生成NbC增强YCF102熔覆层具有较高的显微硬度及良好的耐磨性.     

VC、NbC、TaC 的价电子结构及其本质硬度

根据固体与分子经验电子理论对ＶＣ、ＮｂＣ、ＴａＣ相的价电子结构进行了定量分析,通过键距差（ＢｏｎｄＬｅｎｇｔｈＤｉｆｅｒｅｎｃｅ）方法计算了ＶＣ、ＮｂＣ、ＴａＣ晶体中各键上的共价电子数。结果表明,ＶＣ、ＮｂＣ、ＴａＣ中,晶体是靠键距为ａ２的Ｍｅ－Ｃ原子最强键连接的,且该最强键是对称分布的,从而解释了ＶＣ、ＮｂＣ、ＴａＣ相本质高硬度的产生原因。     

NbC纳米析出相对低合金高强钢氢致开裂的影响研究

We investigated the effect of nanosized NbC precipitates on hydrogen-induced cracking (HIC) of high-strength low-alloy steel by conducting slow-strain-rate tensile tests (SSRT) and performing continuous hydrogen charging and fracture analysis. The results reveal that the HIC resistance of Nb-bearing steel is obviously superior to that of Nb-free steel, with the fractured Nb-bearing steel in the SSRT exhibiting a smaller ratio of elongation reduction (I_δ). However, as the hydrogen traps induced by NbC precipitates approach hydrogen saturation, the effect of the precipitates on the HIC resistance attenuate. We speculate that the highly dispersed nanosized NbC precipitates act as irreversible hydrogen traps that hinder the accumulation of hydrogen at potential crack nucleation sites. In addition, much like Nb-free steel, the Nb-bearing steel exhibits both H-solution strengthening and the resistance to HIC.     

原位合成NbC及Nb/C比对Ni-Si体系组织的影响

利用激光熔覆技术,以Ni、Si、Nb和C元素粉末为原料,改变[Nb C]加入量及Nb和C之间的相对量,在高温合金表面原位合成NbC/Ni3Si基复合材料涂层.借助金相显微镜,X射线衍射仪对涂层组织进行分析.结果表明,熔覆层由-γNi固溶体、Ni3(Si,Nb)和NbC组成.衍射图中NbC峰的出现证明在激光熔覆过程中NbC强化相可以由Nb和C直接原位反应形成.当NbC的质量分数增加时,熔覆层的枝晶组织明显变细,主要以树枝状、等轴晶的形态存在.当NbC的质量分数一定,Nb相对量较多时,枝晶间形成弥散分布的富Nb增强相Nb3Ni2Si,增强了熔覆层的强度,另一方面还阻止晶粒长大使熔覆层组织细化;当C元素相对过量时,会以游离态的形式析出,从光学显微组织观察发现对晶粒有细化效果.     

高炉中铌还原产生的碳化铌滞留带

包头铁矿含有大量的铌,目前包钢提铌流程是钢铁冶金主流程的分支流程,其中高炉是火法还原富集铌的主要部分。实验研究发现,在高炉碳热还原过程中铌会被还原成碳化铌(NbC),并在渣铁界面形成NbC滞留带。由于滞留带的存在,阻碍了铌进入铁相,影响了铌的还原回收率。NbC在碳饱和铁液中有一定的溶解度,温度升高使溶解度增加,有利于提高铌的还原回收率。     

三维原子探针对微合金钢中G.P.区的观测

对Nb-V微合金钢进行模拟控轧控冷试验,利用光学显微镜、场离子显微镜、三维原子探针等测试分析技术和手段,研究铁素体基体中碳化物析出早期阶段的特点.用三维原子探针研究基体中碳化物的析出过程,发现在NbC析出初期,C和Nb原子在铁素体同一个(001)原子面上发生偏聚,且质量分数都不到5%,认为这是在基体中形成的G.P.区.     

Direct observation of the scaling relation between density of states and pairing gap in a dirty superconductor

Theories and experiments on dirty superconductors are complex but important in terms of both theoretical fundamentals and practical applications. These activities are even more challenging when magnetic fields are present because the field distribution, electron density of states, and superconducting pairing potentials become nonuniform. Here, we present tunneling microspectroscopic experiments on Nb C single crystals and demonstrate that Nb C is a homogeneous dirty superconductor. When applying magnetic fields to the samples, we found that the zero-energy local density of states and the pairing energy gap followed the explicit scaling relation proposed by de Gennes for homogeneous dirty superconductors in high magnetic fields. More significantly, our experimental findings indicate that the validity of the scaling relation extends to magnetic field strengths far below the upper critical field, calling for a new nonperturbative understanding of this fundamental property in dirty superconductors. On the practical side, we used the observed scaling relation to derive a simple and straightforward experimental scheme for estimating the superconducting coherence length of a dirty superconductor in magnetic fields.