Mn掺杂石墨烯吸附二氧化硫分子的密度泛函理论研究

二氧化硫是典型的气态污染物,其浓度的精确检测有赖于高效传感器的研发。采用基于密度泛函理论的VASP计算软件在理论上探究了Mn掺杂石墨烯对二氧化硫分子的吸附特性,并揭示了其作为高效传感器的应用潜力。研究结果表明,二氧化硫分子在Mn掺杂石墨烯上表现出显著的吸附效果,吸附过程为化学吸附;与原始石墨烯上的物理吸附过程相比,具有更大的吸附能和更短的吸附间距;吸附过程伴随着明显的电荷转移并导致吸附系统光学性质的改变。理论上,Mn掺杂石墨烯可以作为有效的二氧化硫分子检测传感器材料。     

纳米二硫化钼氧化石墨烯复合材料的制备及催化性能研究

采用鳞片石墨及四硫代钼酸铵为初始反应物,通过热分解方法制备纳米二硫化钼氧化石墨烯（Mo S2/GO）复合材料。采用X射线衍射、扫描电镜和透射电子显微镜对所制备的纳米Mo S2/GO复合材料进行了表征。结果表明：纳米Mo S2颗粒均匀分布在氧化石墨烯片层表面,形成纳米Mo S2/GO复合材料,增大了纳米Mo S2比表面积,同时减轻了纳米Mo S2的团聚。研究了纳米Mo S2/GO复合材料在煤加氢热解中的催化性能,结果表明：与纳米Mo S2颗粒相比,纳米Mo S2/GO具有更高的催化活性。     

基于第一性原理的Fe(111)/Al2O3(0001)界面稳定性研究

稀贵金属催化剂催化甲烷分解效果显著但成本较高,为此,探寻低成本催化剂是实现其工业化推广的重要课题。铁基催化剂具有耐高温、价格低、性能好等优点,目前针对铁基催化剂的表面机理研究较少,催化剂界面组成及结构稳定性仍没有统一的观点。本研究基于密度泛函理论(DFT),利用第一性原理计算表面能、态密度、差分电荷密度,研究Fe(111)/Al₂O₃(0001)界面稳定性,并探讨不同端面的催化剂形成机制。结果表明：O端界面的吸附能和电荷浓度大于Al1和Al2端界面,O原子周围电荷聚集明显;Al1和Al2端界面的Fe和Al之间形成微弱金属键,而O端界面的Fe和Al之间形成共价键、金属键和离子键,O端共价键强度高于Al1和Al2端界面。因此,O端Fe/Al₂O₃催化剂相比于其他端面结合更加紧密,同时表现出更理想的催化效果,上述研究结果为制备Fe/Al₂O₃催化剂及研究其界面的形成机制提供理论基础。     

石墨烯纳米粉末在太阳能集热系统中应用的试验研究北大核心

利用石墨烯优异的高热导率,采用两步法将石墨烯纳米粉末加入去离子水中制成纳米流体;测试其稳定性和热导率,并同基液去离子水作比较;搭建太阳能集热系统试验台,在相同的太阳辐射下,以石墨烯纳米流体作为集热工质同去离子水作为集热工质进行试验比较。结果表明,添加石墨烯纳米粉末的纳米流体的热导率明显高于基液去离子水,以石墨烯质量分数0.1%、0.2%和0.3%纳米流体作为集热工质比基液去离子水作集热工质集热器进出口温差分别提高了9.2%、16.9%和12.8%;以石墨烯质量分数0.2%的纳米流体作为集热系统的工质比基液去离子水的绝热水箱水温高出13.2%,换热量提高30.5%。     

La-N共掺杂闪锌矿ZnS的电子结构和光学性质

ZnS能够用于光解水制氢,但是由于ZnS带隙较宽在一定程度上制约了可见光的吸收.采用密度泛函理论研究了 La-N掺杂闪锌矿ZnS的形成能、带隙、介电常数、吸收系数、光电导和态密度,研究结果表明,La、N掺杂闪锌矿ZnS的形成能为负值,因此结构都非常稳定.La、N单掺杂和共掺杂使得闪锌矿ZnS的带隙宽度由3.51 eV分...     

复旦大学制备出外尔半金属材料-砷化铌纳米带 电导率是石墨烯的1000倍北大核心

2019年3月19日,材料领域国际顶级期刊《自然·材料》发表复旦大学修发贤团队最新研究论文《外尔半金属砷化铌纳米带中的超高电导率》,制备出二维体系中具有目前已知最高导电率的外尔半金属材料--砷化铌纳米带。导电材料是电子工业的基础,现在最主要的材料是铜,已大规模用于晶体管的互连导线。     

Cr、Mn掺杂锐钛矿相TiO2的第一性原理研究

采用基于密度泛函理论的平面波超软赝势的方法,研究了纯锐钛矿相TiO2、Cr、Mn单掺杂TiO2的能带结构、电荷布居、态密度和光学性质.对电子性质分析发现:Mn掺杂引起杂质能带位于禁带中央,杂质能带最高点与导带相距大约0.6 eV,而最低点与价带相距大约0.65 eV,其中杂质能带主要由O原子的2p轨道和Mn原子的3d轨道杂化形成;Cr掺杂引起杂质能带位于导带底附近,杂质能带最高点与导带相距大约0.1 eV,而最低点与价带相距大约1.3 eV,其中杂质能带主要由O原子的2p轨道和Cr原子的3d轨道杂化形成,由于杂质能级的出现,使锐钛矿TiO2的禁带宽度变小.对光学性质分析发现:Cr、Mn单掺杂会使锐钛矿TiO2光学吸收带边红移,可见光区的光吸收系数明显增大,在低能区出现了新的吸收峰,Cr掺杂吸收峰对应能量为1.92 eV,Mn掺杂吸收峰对应能量为1.82 eV,与实验结果相符.     

Fe-Cu-Nb-Si-B薄带的淬态纳米化与巨磁阻抗效应

使用较低的快淬速度(V =2 2m·s- 1 ) ,可以使Fe Cu Nb Si B薄带实现淬态纳米晶化。Fe Cu Nb Si B薄带析出αFe(Si)纳米相,其晶粒尺寸在淬态薄带Fe73Cu1 .5Nb3Si1 3.5B9中约为15nm ,在Fe71 .5Cu3Nb3Si1 3.5B9中约为10nm。添加Cu元素可以细化淬态薄带的晶粒。实验发现磁阻抗ΔZ/Z0 ,磁电阻ΔR/R0 ,磁电抗ΔX/X0 三条曲线交叉于一点,通过推导发现此现象具有必然性。淬态薄带Fe74 .5-xCuxNb3Si1 3.5B9的磁阻抗显示了较强的Cu含量依赖性。在快淬速度v =2 2m·s- 1 下,在x =1.5和x =3左右观察到磁阻抗峰值现象。     

铂铑合金系基本力学性能的第一性原理研究

采用密度泛函理论和虚晶近似方法对铂铑合金系的结构和力学性能进行计算。给出了常用低Rh含量和鲜有相关研究报道的高Rh含量合金的晶格常数、弹性系数和体积模量(B)等。通过晶格常数计算了不同合金的密度,与实测结果基本一致。通过弹性系数和力学稳定性判据发现该合金系结构是稳定的。计算的合金杨氏模量(E),剪切模量(G)与实验结果接近。随Rh含量的增加,G,E均增加,但B,G/B和泊松比均减小。通过分析确定随Rh含量的增加,合金的拉伸曲线变陡,延伸率变小,塑性变形难度增加。基于位错应变能的计算结果,发现随着Rh含量的增加位错应变能也增加,但Rh含量低于40%(质量分数)时增速较快,高于40%后变缓,该关系与实测的Rh含量与硬度、抗拉强度的关系一致。通过判定材料塑脆转变的G/B比值与Rh含量的关系,发现以Rh含量为40%为界,小于该值时Rh含量增加比值下降迅速,说明合金脆性增加较快,高于40%后比值减小变缓,表明合金脆性增加变缓。综合分析后认为随Rh含量增加铂铑合金的变形抗力增加、延伸率下降,脆性增加,导致合金塑性加工难度增大,但该变化速度为先快后慢,大致以Rh含量等于40%为界。对于低Rh含量的铂铑合金可以进行大变形量冷加工,而高Rh含量的铂铑合金只有通过提高温度,从而降低材料的G和E值才能进行一定的塑性加工。     

圆盘锯齿型石墨烯量子点的电子结构研究

通过数值求解Dirac方程,研究了在垂直磁场下锯齿型（zigzag）石墨烯（graphene）量子点的能谱结构。无磁场时,量子点能谱没有带隙,并存在能量为零的边界态。当外加磁场时,能谱中出现朗道能级,最低朗道能级能量为零且与磁场大小无关,随着磁场的增加,朗道能级简并度会随之增加。同时发现,磁场对K点与K’点的能谱结构有不同的影响,导致谷（valley）间简并被破坏。     

B/Al掺杂ZnS电子结构的第一性原理研究

用第一性原理的赝势方法,计算了B和Al掺杂ZnS的电子结构差异.根据计算,掺杂时B原子p态在导带底附近形成高度局域态,而Al原子p态则较为离域;B和Al原子的s态均具有较好的离域性.以上结果表明,从获得n型导电性的角度而言,Al掺杂优于B掺杂.     

耐候钢带边裂问题及性能特性探讨

针对耐候钢出现的边裂问题进行了讨论,认为Cu的加入、加热温度以及板坯在加热炉中的停留时间是造成边裂的主要原因,N的增加使耐候钢强度明显提高,但塑性、冲击韧性以及冷冲压性能降低.同时讨论了耐候钢在时效前后性能的变化特征.     

铜包覆石墨烯增强316L奥氏体不锈钢力学性能研究

采用分子水平混合和低速球磨的方法制备铜包裹石墨烯/316 L不锈钢复合粉体,通过放电等离子烧结制备石墨烯增强316 L奥氏体不锈钢复合材料,研究铜及石墨烯对复合材料密度、硬度和拉伸性能的影响,并对拉伸断口形貌进行了分析.结果表明:通过分子混合和球磨混合可制备铜包裹石墨烯与不锈钢均匀混合的复合粉体.烧结过程石墨烯结构保持完整.铜包裹石墨烯增强体可明显改善烧结不锈钢复合材料的密度、硬度、抗拉强度和屈服强度,使其分别提高3.6%、17.4%、35.8%和34.5%.     

Compton scattering studies and electronic properties of cerium

Experimental electron momentum density of γ-Ce was measured at an intermediate resolution (0.38 a.u.) using 20 Ci 137Cs Compton spectrometer. The experiment was compared with the first ever theoretical Compton profiles computed using spin polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) method within atomic sphere approximation; and linear combination of atomic orbitals (LCAO) within generalised gradient approximation (GGA) and recently developed second order generalised gradient approximation (SOGGA). It was seen that the Compton profile derived from LCAO with GGA and SOGGA schemes gave a reasonable agreement with the experimental Compton line shape. Theoretical anisotropies in Compton profiles derived along [100], [110] and [111] directions were explained in terms of degenerate states in the energy bands.     

森吉米尔轧机轧件板形与边部减薄预报研究

利用接触元双坐标法（CEM）建立了双AS-U-Roll系统森吉米尔轧机轧制过程中轧件及辊系变形行为的CEM函数矩阵,开发了SM4SM软件。应用SM4SM分析了第一中间辊锥角、锥度长度和窜辊长度对轧件截面形状和轧件边部减薄控制的影响。研究结果对冷轧过程控制轧件板形和边部减薄具有重要的参考价值。     

Spin-label studies on the anchoring and lipid-protein interactions of avidin with N-biotinylphosphatidylethanolamines in lipid bilayer membranes

The specific binding of hen egg white avidin to phosphatidylcholine lipid membranes containing spin-labeled N-biotinylphosphatidylethanolamines (biotin-PESLs) was investigated by using ESR spectroscopy. Spin-labeled biotin-PEs were prepared with the nitroxide group at position C-5, C-8, C-10, C-12, or C-14 of the sn-2 chain and were incorporated at 1 mol % in lipid bilayer membranes of dimyristoylphosphatidylcholine. Binding of avidin produced a strong and selective restriction of the biotin-PE lipid mobility at all positions of chain labeling, as shown by the ESR spectra recorded in the fluid lipid phase. The spectral components of the fraction of the biotin-PESLs that were not complexed by avidin indicated that the mobility of the bulk membrane lipids was unperturbed by binding avidin, as demonstrated by difference spectroscopy. Comparison of the positional profiles and temperature dependences of the outer hyperfine splittings from the biotin-PESLs suggests that the C-12 and C-14 positions of the avidin-bound biotin-PEs are in register with the C-5 and C-7/C-6 positions, respectively, of the chains of the bulk membrane lipids. This indicates that the biotin-PEs are partially withdrawn from the membrane, with a vertical displacement of ca. 7-8 A, on complexation with avidin. In addition, the specific lipid-protein interaction with avidin results in a selective reduction in the rates of lipid chain motion, as shown by the increased ESR line widths. These data define the way in which avidin is anchored to lipid membranes containing biotin-PEs.     

Deformation and recrystallization textures of AI alloy with various precipitation states

The deformation and recrystallization textures of 6111 Al alloy with various precipitation states have been investigated by means of the orientation distribution functions （ ODFs ）. It was found that the precipitation state had significant effects on beth rolling and reerystallization textures of AI alloy. For the alloy with no or little precipitate, the orientation intensities were distributed more homogeneously along theβ-fiber. With increasing aging temperature, the orientation intensities along theβ-fiber increased firstly and decreased then. Simultaneity, the orientation intensities along theβ-fiber were distributed more and more inhomogeneously. On the other hand, with the precipitates increasing the recrystallization textures changed gradually from{001} 〈UVW〉andveryweak{011} 〈111〉 orientation to the strong { 001} 〈311〉 and{011} 〈 111 〉 orientation.     

不同析出状态下Al合金的形变及再结晶织构

The deformation and recrystallization textures of 6111 Al alloy with various precipitation states have been investigated by means of the orientation distribution functions ( ODFs ). It was found that the precipitation state had significant effects on both rolling and recrystallization textures of Al alloy. For the alloy with no or little precipitate, the orientation intensities were distributed more homogeneously along the β-fiber.With increasing aging temperature, the orientation intensities along the β-fiber increased firstly and decreased then. Simultaneity, the orientation intensities along the β-fiber were distributed more and more inhomogeneously. On the other hand, with the precipitates increasing the recrystallization textures changed gradually from {001} and very weak {011} <111> orientation to the strong {001} <311> and {011}< 111 > orientation.     

Mn、Cu掺杂Ce-Zr固溶体电子结构的理论研究

根据密度泛函理论（DFT）．采用“总体能量平面波”超软赝势方法,对Mn、Cu掺杂Ce—Zr固溶体进行了儿何优化。从理论上给出了上述元素掺杂Ce—Zr固溶体的晶体结构参数及性质,同时计算了掺杂情况下Ce—Zr固溶体的能带结构、态密度和电子密度分布。分析了Mn、Cu掺杂Ce—Zr固溶体对其电子结构和催化性能的影响。