MgB2超导体中的双能隙

MgB2的超导机制不同于传统的金属超导体.最近,来自美国加州大学(Berkeley)的Choi等采用从头计算的理论方法,研究了MgB2的超导能隙,即电荷载流子配对的形成能.研究结果表明,MgB2是一个双能隙超导体.在此基础上,一些可测量物理参数的理论结果被给出,从而解释了MgB2反常的超导特性,这包括:高的超导转变温度Tc,比热对温度的依赖关系,以及角分辨光发射谱和隧穿实验所给出的多能隙证据(小能隙Δ≈1.5-3.5meV,大能隙Δ≈5.5-8meV).MgB2晶体由B原子层和Mg原子层交替堆叠而成,具有六方对称性.B层的结构类似于石墨片,呈峰窝状;从M…     

MgB2超导体的正电子湮没研究

本文利用正电子湮没技术(PAT)对不同密度的MgB2样品分别进行了测定,结果发现正电子在MgB2中自由态的湮没时间(本征寿命τ1)和在捕获态的湮没时间(缺陷寿命τ2)比其他高温超导体都明显要高,这反映了MgB2的体电子浓度相对于其它超导体要低,可能归因于MgB2超导材料本身的晶体结构和化学组成,MgB2超导材料的正电子寿命不仅与晶体的结构缺陷,而且与样品的密度或孔隙度有关.     

前驱B膜沉积时间对MgB_2薄膜超导特性的影响

利用化学气相沉积法(CVD)在多晶Al2O3衬底上制备出了系列MgB2超导薄膜,研究了前驱硼膜沉积时间对MgB2薄膜超导特性的影响,通过XRD、SEM和R-T曲线对超导MgB2薄膜进行了表征。延长前驱硼膜的沉积时间,得到的硼膜结晶度越高,结构更致密。经退火后制备的MgB2薄膜表面富余的Mg可以改善晶粒间的连接,提升T c值。该实验沉积10min前驱硼膜得到的MgB2超导薄膜T c值为34K,且超导转变宽度比较窄。延长前驱硼膜沉积时间到15min后,薄膜的T c值降低,这是由于前驱硼膜较多,Mg和硼反应不充分所导致的。     

MgB2超导体的正电子湮没研究

本文利用正电子湮没技术（PAT）对不同密度的MgB2样品分别进行了测定，结果发现正电子在MgB2中自由态的湮没时间（本征寿命τ1）和在捕获态的湮没时间（缺陷寿命τ2）比其他高温超导体都明显要高，这反映了MgB2的体电子浓度相对于其它超导体要低，可能归因于MgB2超导材料本身的晶体结构和化学组成，MgB2超导材料的正电子寿命不仅与晶体的结构缺陷，而且与样品的密度或孔隙度有关．     

原位法MgB_2-B_4C复相超导体合成及相含量调控研究

以B4C和Mg为原料合成的MgB2-B4C复相超导体具有高的临界电流密度(Jc)和高的超导转变温度(Tc),是一种有潜力的实用MgB2超导材料,其成相机理对复相MgB2超导体的相含量调控和磁通钉扎研究具有重要意义。结合经典烧结理论,研究了B4C-Mg真空固相烧结制备MgB2-B4C复相超导体的超导相形成和晶粒生长过程,给出了B4C-Mg的金斯特林格扩散模型和MgB2晶粒生长过程。通过选择B4C原料粒径,MgB2-B4C复相超导体超导相体积相含量在18%-88%范围可控。相含量88%的MgB2-B4C复相超导体临界转变温度达33.5K,转变宽度1.5K。10 K环境6T外场下电流密度可以达到1×104A/cm2,表明MgB2-B4C复相超导体具有良好的磁通钉扎行为。     

Mg14B30笼状团簇结构与性质的理论研究

运用杂化密度泛函B3LYP方法,在6-31G*水平上优化得到了一种Mg₁₄B₃₀团簇稳定的笼状结构,包括4个Mg原子层和3个B原子层.18个B原子组成的圆环层内B-B键长为0.155～0.157 nm,三角形层内B-B键长为0.161 nm; Mg原子层内Mg-Mg键长为0.305 nm;层间B-Mg键长在0.221～0.260 nm之间;从中间向两侧,Mg、B原子层间距分别为0.180、0.107和0.188 nm.Mg₁₄B₃₀团簇笼状结构中Mg原子和B原子之间发生了大量的电子转移,在B原子层堆积了大量的电子,而且随着团簇的生长,层间电荷转移大量增加;表明MgB₂的超导作用主要发生在B原子层,而Mg原子起了提供电子的作用.B原子主要是sp杂化轨道参与成键,Mg原子主要是s轨道参与成键;体系中前线分子轨道均包含B原子层内多个原子形成的π键轨道、电子存在较强的离域性,这也为其超导电性提供了条件.     

3C-SiC(001)-(2×1)表面原子与电子结构研究

采用广义梯度近似的密度泛函理论方法计算了3C-SiC（001）-（2×1）表面的原子及电子结构．计算结果表明,3C-SiC（001）-（2×1）表面为非对称性的Si二聚体模型,其二聚体的Si原子间键长为0.232 nm．电子结构的计算结果表明,在费米能级处有明显的态密度,因此3C-SiC（001）-（2×1）表面呈金属性．在带隙附近存在四个表面态带,一个位于费米能级附近,一个位于费米能级以上5 eV处,另外两个位于费米能级以下的价带中． 关键词： 碳化硅 密度泛函理论计算 原子结构 电子结构     

Al掺杂对MgB_2结构的影响

本文采用改进的固相反应烧结法成功制备了一系列Mg1-xAlxB2(x=0.00～0.15)超导体,并对它们的成相、结构和超导特性作了研究.发现随着Al掺入量的增加晶格参数及临界转变温度都有减小的趋势.本文对此现象的产生原因作了分析,结果表明可能是由于Al原子引起的缺陷和Al2O3的生成及样品中Al分布不均匀所形成的MgAlB4共同影响了MgB2的结构,而MgB2结构的改变最终又引起它超导性的变化。     

MgB2超导圆线基底交流损耗的计算分析

二硼化镁(MgB2)超导体在非铜氧化物陶瓷超导体中具有最高临界转变温度,给超导应用带来了新的契机.铁与镁不反应,且价格低廉,在需要热处理的超导成材工艺中,常常采用铁作MgB2的基底;然而,这种高磁导率的材料有可能增大基底的损耗.本文采用有限元分析软件ANSYS计算了工频下不同材料基底超导圆线传输交流的基底损耗,分析了基底损耗与电流大小、基底厚度之间的关系,对双层基底的损耗也进行了研究.本文的结果对于适当选取截面尺寸、基底材料和工作电流以期减小交流损耗,具有一定参考意义.     

二硼化镁颗粒超导体的特性研究

我们通过B2O3和Mg的置换反应制备了MgB2复合超导体,对其物理特性的研究发现:在超导转变过程中dR/dT～T曲线出现了两个转变峰,而在I～V测量中也观测到了电压的两次转变,我们认为这起源于二硼化镁晶界效应的增强.并利用二维渗流模型对这些现象进行了讨论.     

Superconductivity of metallic boron in MgB2

Boron in MgB2 forms stacks of honeycomb layers with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizable electron-phonon coupling. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700 cm(-1), this produces a high critical temperature, consistent with recent experiments. Thus MgB2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.     

笼状团簇Mg12B24结构与性质的密度泛函理论研究

运用杂化密度泛函B3LYP方法,在6-31G*水平上优化得到了一种Mg₁₂B₂₄团簇的笼状稳定结构,其IR最强吸收峰位于205.23 cm^-1,Raman谱的最强峰位于242.63 cm^-1. Mg₁₂B₂₄团簇笼状结构中B原子主要是sp杂化轨道参与成键,Mg原子主要是s轨道参与成键.团簇中B原子层堆积了大量的电子,表明MgB₂的超导作用主要发生在B原子层;B原子层电子存在较强的离域性,也为超导电性提供了条件;Mg原子起了提供电子的作用.     

IMD-MgB_(2)超导线材的研究进展

中心镁扩散技术(IMD)自2003年被Giunchi等人首创以来,国内外学者系统地揭示了Mg与B反应机制,MgB_(2)烧结成相过程及掺杂物的影响;IMD-MgB_(2)线材具有致密的MgB_(2)层,J_(e)远高于同等条件下传统PIT法制备的线材.目前IMD-MgB_(2)百米级线材已被成功制备,为IMD-MgB_(2)超导线材的生产应用奠定了基础.本文首先简要介绍了IMD-MgB_(2)超导线材的发展历程,其次讨论了对线材超导性能影响的相关因素,包括B粉和C掺杂、有效的MgB_(2)层密度、晶粒尺寸、粉末填充系数、线材直径、热处理条件及线材的交流损耗,最后简述了IMD-MgB_(2)超导线材目前存在的技术难题及未来的工作重心.     

原位法MgB2-B4C复相超导体的成相与特性

以B4C粉末与Mg粉为原料,采用真空同相反应法成功制备了复相MgB2超导块材,研究了不同制备工艺下MgB2的成相,测量分析了材料的X射线衍射谱、扫描电镜图像、低温电输运特性等.结果显示,合成的复相超导材料含MgB2超导相、B4C绝缘相和少量MgB2C2杂相,MgB2超导相含量与B4C粒径、合成温度、反应时间等有关,并在...     

P掺杂单壁硅纳米管Mg原子吸附性能的第一性原理研究

采用密度泛函理论的广义梯度近似和平面波赝势方法,研究P掺杂单壁硅纳米管对Mg原子的吸附性能.计算本征、掺杂P、施加形变作用（压缩和拉伸）的（6,6）硅纳米管外壁对Mg原子的吸附能,分析掺杂P前后的成键情况及电荷布局数.结果表明,掺杂P使体系形成Mg-P和Si-P间的离子性键,增强了Si-Si间的离子性键,P掺杂硅纳米管超晶格中离子键与共价键共存;掺杂P后显著提高了硅纳米管外壁对Mg原子的吸附能力;硅纳米管外壁对Mg原子的吸附能在0.25%,0.50%,1.00%,1.25%的压缩量和1.00%,1.25%的拉伸量时增大,可显著增强硅纳米管材料作为增强相时与基体界面间结合的粘附性.     

An ordered surface ternary alloy of a c(6 × 4) structure formed on Cu(0 0 1) by substitutional coadsorption of Mg and Bi

A c(6 × 4) structure formed on Cu(0 0 1) by the coadsorption of Mg and Bi atoms at room temperature has been determined by a tensor low energy electron diffraction analysis. It is an ordered surface ternary alloy with a thickness of single layer, in which Mg, Bi and Cu atoms are mixed in the top layer. In the primitive unit cell, there are one Mg, four Bi, six Cu atoms and one vacancy in the top layer, and substituted Mg and Bi atoms form MgBi₄ plane clusters being arranged in the c(6 × 4) order. Structural parameters show that Mg-Bi bond distances in the MgBi₄ cluster are 3.01 and 3.07 Å, which are shorter than the summation of metallic radii of Mg and Bi. It is concluded that a direct, attractive interaction between Mg and Bi atoms plays critical role in the formation of the c(6 × 4) structure.     

基于碳化硼复相MgB2超导体制备及特性

以廉价的B4C粉和Mg粉为原料,用真空固相反应法成功制备了复相MgB2-B4C超导材料,通过X-射线和扫描电子显微镜分析了样品的成相和织构,除MgB2、B4C和MgB2C2外样品中未明显检测到其它杂相,其中MgB2相含量高达87.7%.电阻-温度特性测量表明,所制备的样品零电阻温度Tc(0)=31.5 K,转变宽度(T...     

超导体MgB2成相过程研究

根据镁和硼的基本化学性质、杂化轨道理论、前线轨道理论和粉末反应理论,分析了粉末反应中MgB<,2>晶核的形成及生长过程.这一过程可分三步完成:(1)两种粉粒碰撞接触,做反相微幅受追振动,产生MgB<,2>成相区;(2)两个硼原子相遇,价轨道经sp<'2>杂化生成B<,2>,镁原子的两个3s价电子自旋相反成对填入B<,2...     

Metallurgical phases and their magnetism at the interface of nanoscale MgB2/Fe layered structures

We report on the characterization of metallurgical phases and their magnetism at the interfaces of nanoscale MgB(2)/Fe layered structures. MgB(2)/(57)Fe multilayers with varying layer thicknesses were prepared by vacuum deposition and investigated, before and after annealing by electrical resistance measurements, x-ray diffraction and (57)Fe conversion-electron M?ssbauer spectroscopy (CEMS) down to 5 K. Interfacial Fe-B phases, such as Fe(2)B, were identified by CEMS. A superparamagnetic-to-ferromagnetic transition is observed with increasing (57)Fe film thickness. Ultrahigh vacuum annealing at 500 °C of the multilayers leads to strong diffusion of Fe atoms into the boundary regions of the MgB(2) layers. MgB(2) in the as-grown multilayers is non-superconducting. Structural disorder and the effect of Fe interdiffusion contribute to the suppression of superconductivity in the MgB(2) films of all the as-grown multilayers and the thinner annealed multilayers. However, an annealed MgB(2)/(57)Fe/MgB(2) trilayer with thicker (500 ?) MgB(2) layers is observed to be superconducting with an onset temperature of 25 K. At 5 K, the annealed trilayer can be conceived as being strongly chemically modulated, consisting of two partially Fe-doped superconducting MgB(2) layers separated by an interdiffused weakly magnetic Fe-B interlayer, which is characterized by a low hyperfine magnetic field B(hf) of ～11 T. This chemically modulated layer structure of the trilayer after annealing was verified by Rutherford backscattering.     

Suppression of Jahn-Teller distortion by chromium and magnesium doping in spinel LiMn2O4: A first-principles study using GGA and GGA+U

The effect of doping spinel LiMn₂O₄ with chromium and magnesium has been studied using the first-principles spin density functional theory (DFT) within generalized gradient approximation (GGA ) and GGA+U. We find that GGA and GGA+U give different ground states for pristine LiMn₂O₄ and same ground state for doped systems. For LiMn₂O₄, the body-centered tetragonal phase was found to be the ground-state structure using GGA and face-centered orthorhombic using GGA+U, while for LiM_0.5Mn_1.5O₄ (MCr or Mg) it was base-centered monoclinic and for LiMMnO₄ (MCr or Mg) it was body-centered orthorhombic in both GGA and GGA+U. We find that GGA predicts the pristine LiMn₂O₄ to be metallic while GGA+U predicts it to be insulating, which is in accordance with the experimental observations. For doped spinels, GGA predicts the ground state to be half metallic while GGA+U predicts it to be insulating or metallic depending on the doping concentration. GGA+U predicts insulator-metal-insulator transition as a function of doping in case of Cr and in case of Mg the ground state is found to go from insulating to a half metallic state as a function of doping. Analysis of the charge density and the density of states (DOS) suggest a charge transfer from the dopants to the neighboring oxygen atoms and manganese atoms. We have calculated the Jahn-Teller active mode displacement Q₃ for doped compounds using GGA and GGA+U. The bond lengths calculated from GGA+U are found to be in better agreement with experimental bond lengths. Based on the bond lengths of metal and oxygen, we have also estimated the average oxidation states of the dopants.