YBa_2Cu_3O_7能隙及低温物性的第一原理计算

采用密度泛函理论（DFT）中的BLYP和ROBLYP交换．相关泛函,基于YBa2Cu3O7单晶胞即39个原子组成的团簇模型,计算了其能隙、磁化系数、电子比热及比热系数随温度的变化关系,并分析了在不同温度下其最高占据态的分子轨道图。结果表明,YBa2Cu3O7存在3个特征温度Tc、T^＊和T^0,在正常态存在赝能隙,并且其超导能隙和赝能隙均具有d波对称性。     

YBa2Cu3O7能隙及低温电子比热容的第一性原理计算

用电子密度泛函方法(DFT)对YBa2Cu3O7晶胞39个原子模型系统计算了其能隙随温度的变化规律,并在能隙计算基础上,应用电子比热的双极化和热激发的极化子模型计算了电子比热及其系数随温度的变化关系.计算结果表明:超导能隙在超导临界温度点93 K附近有不为零的极小值;能隙曲线中的几个转折温度点依次分别与Tc,T*和T0相对应;在Tc～T*温度范围,超导态消失,但有反铁磁自旋相干引起的自旋能隙的存在;在T*～T0温度范围,有周期性条纹相产生的电子密度波引起的能隙的存在;在T=T0,电子比热系数发生了从增大到减小的转折变化.     

YBa2Cu3O7和YBa2Cu3O6能隙结构的计算

用电子密度泛函方法（DFT）,系统计算了高温超导体YBa2Cu3O7单胞的能隙随温度变化（5K～300K）的规律.计算结果表明,其超导能隙值2△（T）在101meV量级;并在超导临界温度点（Tc=93 K）附近,有超导能隙不为零的极小值;当温度超过Tc时,YBa2Cu3O7有赝能隙存在,且赝能隙随温度升高至T^＊=120K时,达到极大值;当温度超过T^＊时,赝能隙又有明显减小趋势.用DFT方法对YBa2Cu3O6单胞的能隙进行了计算,发现其能隙值是10^2 meV量级,表明它具有半导体能级特征,因而是非超导体.     

高、低温Mg2NiH4相结构稳定性的第一原理计算

采用基于密度泛函理论的第一原理计算方法,对高、低温Mg2NiH4氢化物的晶体与电子结构及稳定性能进行研究.合金形成热及氢原子解离能的计算结果表明:相对低温相而言,高温Mg2NiH4相具有较低的相结构稳定性及较高的解氢性能.电子结构分析发现:两种氢化物相结构稳定性存在差异的主要原因在于费米能级EF处的价电子数N(EF)的多少及EF附近HOMO-LUMO能隙△EH-L的大小不同,而两者解氢性能存在差异则归因于Ni-H及Mg-NiH4间相互作用的强弱不同;此外,在两种氢化物的NiH4单元内,Ni-H间均存在复杂的离子-共价键的相互作用.     

金属铈及其氧化物电子结构的第一性原理计算及紫外光电子能谱实验

采用基于投影缀加平面波赝势结合Hubbard修正的局域自旋密度泛函近似的第一性原理计算方法,系统研究了金属γ-Ce及其CeO2、Ce2O3的电子结构,并和紫外光电子能谱实验进行对比。结果表明,LSDA+U方法能够对这类强关联电子体系给出正确的描述,在γ-Ce首先氧化为Ce2O3并最终转变为CeO2的过程中,最显著的特征是,4f电子发生了局域性向离域性的转变。     

掺Sn锐钛矿相TiO2的第一原理计算

从第一原理角度,用基于密度泛函理论(DFT)的全电势线性缀加平面波法(FLAPW)和广义梯度近似(GGA),计算了掺Sn锐钛矿相 TiO2的晶格优化结构和电子结构.结果表明:掺Sn以后晶胞体积明显增大,在z方向有伸长的趋势;掺Sn锐钛矿相TiO2典型晶面的电子密度分布与纯的锐钛矿相TiO2的比较表明,掺杂后的Sn-O键比原来的Ti-O键强;掺Sn锐钛矿相TiO2的能带结构图表明,掺杂后仍为间接带隙的半导体,与未掺杂时比较,能隙减小了0.24 eV,与实验趋势相符.     

Al2O3/Cu复合材料的导热性能研究

利用高能球磨及粉末冶金法制备了Al2O3/Cu复合材料,采用双试样叠加激光脉冲法测试室温条件下的导热性能.研究发现,随着Al2O3体积分数的增加,热导率逐渐下降,特别是当Al2O3体积分数大于10％以后热导率急剧下降,这说明热导率受Al2O3含量影响很大.要获得良好导热性能的Al2O3/Cu复合材料,应该严格控制Al2O3颗粒的体积分数不高于10％,尽量提高致密度,减少烧结体内的位错、空隙等缺陷.     

IVB和VB过渡族金属碳化物及其表面的结构和电子态的第一原理研究

通过第一原理方法系统地研究了IVB和VB过渡族金属碳化物块体以及表面的结构和电子态性质．讨论了不同碳化物表面褶皱的共同特征和相互差别、碳化物表面褶皱的产生对表面电子分布情况和表面能的影响、碳化物的结合能和表面能的变化趋势、以及表面能与结合能之间的关系．提出了块体结合能和表面褶皱程度两种因素共同影响和决定IVB和VB过渡族金属碳化物（001）表面能的观点．     

Al(001)、Al(110)、Al(111)面表面能的密度泛函理论计算

用密度泛函理论方法，采用超晶胞模型，计算了Al(001)、Al(110)、Al(111)面的表面能.计算表明，Al(001)面的表面能为0.87 eV，Al(110)面为1.07 eV，Al(111)面为0.76 eV.分析了表面能差异与表面电荷平均面密度的关系，表面原子层和次表面原子层的电荷面密度在s,p轨道上重新分布.表面原子层电荷密度越大，表面能越低.计算结果与已有的实验和计算值比较吻合.      

Cr掺杂LiFePO4导电性能的第一原理研究

基于第一原理方法,由广义梯度近似(GGA)的密度泛函理论计算了Cr在Fe位掺杂的LiFePO4的电子结构,分析了不同掺杂量对品胞参数,体积和费米能的影响.掺杂Cr后,系统的态密度图中费米能级移入导带;费米能级附近的价带和导带的峰强度增强;能带结构图中最低空轨道与最高占有轨道之间的能隙变窄,从LiFePO4的0.75 e...     

EFFECTS OF Pb COMPOUND ADDITIVES ON THE PROPERTIES OF YBa2Cu3O7-δ

The melting temperature and critical transition temperature T, of YBa2Cu3O7-δ with deferent content additives of PbO and BaPbO3 were studied. When PbO was doped in YBa2Cu3O7-δ the melting temperature of YBa2Cu3O7-δ was reduced, however its superconductivity was weakened. From the XRD pattern of the sintered mixture of YBa2Cu3O7-δ and PbO, it was known that there was a reaction between YBa2Cu3O7-δ and PbO, and the product was BaPbO Hence different contents of BaPbO3 (10mass%, 20mass% and 30mass% ) were added in YBa2Cu3O7-δ It was proved that there were no reactions between YBa2Cu3O7-δ and BaPbO3.And the superconductivity of the mixtures was much better than that of the samples with PbO additive.     

EFFECTS OF Pb COMPOUND ADDITIVES ON THE PROPERTIES OF YBa2Cu3O7-δ

The melting temperature and critical transition temperature Tc of YBa2Cu3O7-δ with deferent content additives of PbO and BaPbO3 were studied. When PbO was doped in YBa2Cu3O7-δ the melting temperature of YBa2Cu3O7-δ was reduced, however its superconductivity was weakened. From the XRD pattern of the sintered mixture of YBa2Cu3O7-δ and PbO, it was known that there was a reaction between YBa2Cu3O7-δ and PbO, and the product was BaPbO3. Hence different contents of BaPbO3 ( 10mass%, 20mass% and 30mass% ) were added in YBa2Cu3O7-δ. It was proved that there were no reactions between YBa2Cu3O7-δ and BaPbO3. And the superconductivity of the mixtures was much better than that of the samples with PbO additive.     

Improvement of epitaxy and crystallinity in YBa2Cu3Oy thin films grown on silicon with double buffer of ECO/YSZ

A novel double buffer of Eu2CuO4 （ECO）/YSZ （yttrium-stabilized zirconia） was developed for growing YBa2Cu3Oy （YBCO） thin films on Si substrates. In these films, the severe reaction between Si and YBCO is blocked by the first YSZ layer, whereas, the degradation of crystallinity and superconductivity in the grown YBCO is greatly improved by the second ECO layer. Such an ECO material possesses a very stable 214-T＇ structure and excellent compatibilities with YBCO and YSZ. The result shows that the epitaxy and crystallinity of YBCO deposited on Si could be considerably enhanced by using the ECO/YSZ double buffer. The grown films are characterized by high-resolution X-ray diffraction, grazing incidence X-ray reflection, and transmission electron microscopy （TEM）, respectively. It is found that well defined interfaces are formed at YBCO/ECO/YSZ boundaries. No immediate layer could be seen. The defect density in all grown layers is kept at a lower level. The YBCO film surface turns out to be very smooth. These films have full superconducting transitions above 88 K and high current carrying capacity at 77 K. The successful growth of highly epitaxial YBCO thin films on silicon with ECO/YSZ buffer, demonstrate the advantages of such a double buffer structure.     

The effect of BaZrO3 addition on melt-processed YBa2Cu3O7–x superconductors

The effects of BaZrO₃ addition on the thermal behavior and microstructure of YBCO superconductors have been investigated. The differential thermal analysis indicates that the peritectic decomposition temperature of YBCO precursor powder is not change when BaZrO₃ is doped. The solidification temperature of YBCO changes with increasing of BaZrO₃ addition, thus the window of solidification temperature is affected. The results of scanning electron microscopy show that the BaZrO₃ particles are accumulated along the growth boundary, which result in the constitutional segregation of YBCO. The pushing–trapping theory is used to explain the phenomenon of segregation in the YBCO matrix.     

Al2O3/Cu复合材料制备中的Cu2O-Al体系化学反应

对Cu2O与Al进行热力学分析后将其粉末压制成块,测试了不同温度下反应的热分析曲线,并对反应后的试样进行X射线衍射分析.结果表明Cu2O-Al体系化学反应包括3个阶段,即第1阶段体系温度T＜910 K,有少量Al2O3和Cu生成;第2阶段体系温度为910 K≤T＜1103 K,Cu2O-Al体系未发生化学反应;第3阶段体系温度为1103 K≤T≤1373 K,Cu2O-Al体系发生化学反应,其产物为Cu、Al2O3及CuAlO2.     

Melt processed YBa2Cu3O7−x superconductors

The superconducting YBa₂Cu₃O_7−x samples were prepared by an Arc-Cast-Annealing (ACA) and Arc-Quench-Powder-Growth (AQPG) processes as modifications of QMG and MPMG techniques. Pe'lets of YBa₇Cu₃O_7−x were quenched by arc-casting in a water cooled copper mould and then the solidified rods were annealed at different temperatures and times to store the superconductivity. Annealed at an appropriate temperature the cast rods showed rising superconducting properties with increasing the annealing time. Some of the rods after solidification were crushed to give powder which was compacted and then subjected to a melt growth process. As a result of this processing, large grained textured YBCO superconductors with dispersed 211 inclusions in the superconducting grains were produced. The microstructure and physical properties of these ACA and AQPG samples were investigated when subject to various temperature cycles. It was found that the volume fraction and size distribution of the second phase inclusions were dependent upon the maximum temperature during the melt growth process. The critical current density (J_c) for ACA and AQPG samples was estimated from magnetization loops using Bean's critical state model. It was found that the value of J_c of AQPG sample was much higher than that of ACA sample.