First-principles analysis of the structural,electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH_2)_2PbI_3

The structural, electronic, and elastic properties of cubic HC(NH_2)_2PbI_3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH_2 and I ions is found to have a crucial role in FAPbI_3 stability. The first calculated band structure shows that HC(NH_2)_2PbI_3 has a direct bandgap(1.02 eV) at R-point, lower than the bandgap(1.53 eV) of CH_3NH_3PbI_3. The calculated density of states reveals that the strong hybridization of s(Pb)–p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R–Γ and R–M directions are estimated to be smaller: m_e~*= 0.06 m0 and m_h~*= 0.08 m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH_2)_2PbI_3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH_2)_2PbI_3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.     

橡胶粘结颗粒材料粘弹性性能的试验研究与离散元模拟

制备了颗粒规则四方排列和六方排列的橡胶粘接颗粒材料试样,实验测试了所制备试样在单向拉伸载荷下的应力松弛曲线和不同应变率时的应力应变曲线。基于所测试的应力松弛曲线,采用曲线拟合方法得到了所测试材料的宏观Burger’s粘弹性本构模型参数。采用离散元模型中单元间连结模型代表颗粒间橡胶粘接剂的作用,并基于试样的宏观Burger’s模型参数与离散元模型中细观Burger’s连结模型参数间的关系,建立了橡胶粘接颗粒材料的无厚度胶结离散元分析模型。最后采用所建立的离散元模型计算了所测试试样的松弛和拉伸力学性能。离散元预测结果与实验结果的对比表明,采用无厚度胶结离散元模型能较好的计算颗粒规则排列的橡胶粘接颗粒材料松弛和拉伸力学性能,但基于应力松弛实验拟合而来参数不能准确反应橡胶粘接剂在高应变率条件下其力学性能的应变率相关性。     

多缸液压调节机构的冲击特性研究

采用自制四油缸液压调节机构对油缸受撞击时的动态响应进行了实验研究. 利用电阻式位移传感器测量了各活塞杆的位移—时程曲线, 使用MATLAB软件得到了速度和加速度的时程曲线, 获得了各活塞杆的最大位移、最大速度和最大加速度随落锤下落高度的变化. 结果表明: 在任一油缸受撞击时, 其他3个油缸的反应时间一致; 随着落锤下落高度的增加, 各油缸的最大响应速度和最大加速度逐渐增加.     

Structural,elastic, electronic,and thermodynamic properties of MgAgSb investigated by density functional theory

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material Mg Ag Sb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states(TDOS) and partial density of states(PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s,Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.     

扭转塑性变形对6063铝合金拉伸力学性能的影响机理研究

扭转是一种常用的冷作硬化方法。本文通过实心圆轴扭转实验和预扭试件的单向拉伸实验,研究了扭转塑性变形程度对6063铝合金拉伸力学性能的影响。通过理论研究和硬度分析探究了造成这一影响的内在机理。结果表明,试件扭转后其内部形成的以屈服强度为特征参数的梯度结构,是造成预扭试件力学性能得到改善的根本原因。并且,扭转不同的角度,材料内部产生的梯度结构也是不同的。而不同的梯度结构对试件力学性能的影响则表现为后继拉伸屈服强度随预扭角度的增大而增大。为了预测预扭试件的后继拉伸力学行为,验证前述结论的正确性,建立了由内到外屈服强度逐渐变化的有限元模型。此模型代表了预扭转变形试件,对其施加位移载荷,模拟后继单向拉伸加载过程。模拟所得材料力学性能随扭转角的变化趋势与实验结果基本吻合,从而验证了扭转冷作硬化后,圆轴试件内部产生了以屈服强度为特征参数的梯度结构这一结论。同时,也提供了一种有效的预测材料扭转后拉伸力学性能的数值模拟方法。     

液态金属锂对于316L不锈钢焊接件的腐蚀行为研究

通过失重法结合SEM、金相分析等手段,研究了含焊缝的316L 不锈钢试样在350°C、0.15MPa 液态锂中500h 的静态腐蚀,并采用LIBS 结合台阶仪表征液态锂的渗入深度。结果表明,锂对含焊缝的316L 不锈钢样式的平均腐蚀速率为99.8mg·m^-2·h^-1;腐蚀深度为6.4μm;渗入深度在316L 不锈钢焊缝处为8.6μm,在母材处为4.8μm。在焊缝处锂对材料有明显的晶间腐蚀。     

自由液态锡表面结构的流体模型

应用SolidWorks 和ANSYS 软件设计了自由液态锡表面流体结构模型,计算了初始流速和热通量不同时液态锡的速度变化和温度变化,得到了流动液态锡的速度分布和温度分布。结果表明,垂直流动方向液态锡流速较为均匀,沿流动方向液态锡流速逐渐增大、液态锡液面厚度逐渐变薄。初始温度为600K 的条件下,热通量为1MW·m⁻² 时,液态锡出口温度为623.38K;热通量为5MW·m⁻² 时,液态锡出口温度为720.18K。在相同条件下使用液态锂作为计算流体,结果表明出口处液态锂的温度低于液态锡的温度。     

微波法制备纳米碳点反应机制与发光机理

为探讨微波法制备纳米碳点发光性质的影响规律与本质,采用微波加热法通过控制微波功率、反应时间以及pH值合成了一系列纳米碳点,并利用荧光激发光谱与发射光谱测试对纳米碳点的发光性质进行了表征,结合紫外吸收光谱与傅立叶红外光谱对反应产物官能团变化分析,最终揭示了微波加热过程中葡萄糖向纳米碳点转变的机制与发光机理。结果表明,采用微波法制备纳米碳点,当微波功率为560 W,反应时间为2.5 min时,获得纳米碳点发光性能最佳。当采用波长370 nm紫外光激发时,对应451 nm的蓝光发射强度最高。伴随纳米碳点溶液pH值从酸性变为碱性,纳米碳点最强发光峰的激发光波长由350 nm显著向高波长方向移动,且发光峰强度显著升高。紫外吸收光谱与傅立叶红外光谱显示反应过程中形成了多环芳香族碳氢化合物,表明微波加热过程中是葡萄糖单糖向多糖聚合并最终发生碳化的过程。不同pH值下纳米碳点发光性质的差异,源于对纳米碳点中C=C键与C=O键比例的调整,从而实现对纳米碳点的光学带隙宽度及激子束缚能等的综合调控。     

单层FeSe薄膜/氧化物界面高温超导

单层FeSe/SrTiO₃界面增强超导的发现为理解高温超导机理提供了一个新的途径,也为实现新的高温超导体开拓了新思路.本文通过在SrTiO₃（001）表面高温沉积Mg进而沉积单层FeSe薄膜,制备出了FeSe/MgO双层/SrTiO₃异质结.利用扫描隧道显微镜研究了异质结的电学及超导特性,观测到约14–15 meV的超导能隙,比体相FeSe超导能隙值增大了5–6倍,与K掺杂双层FeSe/SrTiO₃的超导能隙值相当.这一结果可理解为能带弯曲造成的界面电荷转移和界面处电声耦合共同作用导致的超导增强.FeSe/MgO界面是继FeSe/TiO₂之后的一个新界面超导体系,为研究界面高温超导机理提供了新载体.     

包含暗物质的强子夸克混合星

研究了含有暗物质的夸克核心混合星的观测属性。用相对论平均场理论和有效质量口袋模型分别描述夸克核心的混合星物质内强子相和夸克相,用Gibbs相平衡条件描述强子-夸克混合相,研究了由于包含强、弱相互作用的费米子暗物质对混合星质量、半径、引力红移、自转频率和转动惯量等整体观测属性的影响。结果表明,在强、弱相互作用下,暗物质粒子质量大于等于0.5 GeV时暗物质会使混合星的状态方程比无暗物质时有一定软化,相应的混合星最大质量减少。当调节暗物质粒子质量研究表明,随着暗物质粒子质量的增大,夸克核心的混合星物质的状态方程变软,混合星的质量、半径变小,并且引力红移、自转频率和转动惯量等整体观测属性也明显依赖于暗物质粒子的质量。当暗物质粒子质量0.1 GeV时,包含强、弱作用暗物质的混合星质量达到2.0 M_⊙和2.8 M_⊙（其中M_⊙为太阳质量）,说明大质量脉冲星PSR J1859-0131和J1931-01可能是包含小质量暗粒子暗物质的强子夸克的混合星。整体观测属性的计算结果均在中子星的天文观察数据范围内,也说明强子夸克的混合星内可能包含暗物质。The observational properties of quark core hybrid star contain dark matter are studied. The influences of containing of strongly or weakly interacting dark matter to global observational features of hybrid stars, mass, radius, gravitational red-shift, rotational period and moment of inertia are studied by using relativistic mean field theory to describe hadron phase, effective mass bag model to quark phase, and Gibbs phase equilibrium conditions to hadron-quark mixed phase respectively. Our results indicate that, both in the strong and weak interacting case, the equation of state for hybrid star matter contain dark matter become softer than that of without dark matter while the mass of dark matter particles larger than 0.5 GeV, which leads to the decrease of the mass and corresponding radius of hybrid star. With the increase of the dark matter particle mass, the equation of state for hybrid star matter become softer, this cause the decrease of the mass and radius of hybrid star obviously. The gravitational red-shift and the rotational period, obviously increase of the moment of inertia of the hybrid stars are influenced by the dark matter particle mass. When the dark matter particle mass is equal to 0.1 GeV, the masses of the star with strong and weak interacting dark matter reach to 2.0 M_⊙ and 2.8 M_⊙(M_⊙ is the solar mass), this result indicates that the giant mass PSR, J1859-0131 and J1931-01, can be a hadron-quark hybrid star and containing dark matter with small dark particle mass. The computational results of all above global observational features of hybrid stars are in the range of astronomical observation data, these also indicate that hybrid star with quark core may contains dark matter.