稀土元素(La,Y)掺杂GaN的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,对稀土元素La,Y单掺杂和La和Y共掺杂GaN的晶格常数、电子结构及光学性质进行了计算与分析.计算结果表明:掺杂改变了GaN的能带结构,未掺杂和Y掺杂形成导带底和价带顶位于G点的直接带隙半导体,而La掺杂和La和Y共掺杂形成导带底位于G点,价带顶位于Q点的间接带隙半导体.可以通过掺杂元素来调制GaN的禁带宽度和带隙类型,掺杂均提高GaN在低能区的静态介电常数、反射率、折射率,使光子的跃迁强度增大,说明稀土元素La,Y掺杂可有效调制GaN的光电性质.     

氦在铝表面辐照和积聚的团簇动力学模拟

我们利用团簇动力学模型(IRadMat)研究了keV-He离子辐照金属铝的缺陷动力学和氦的聚集行为.通过对不同俘获类型(团簇、晶界和位错)俘获He浓度的定量分析,我们发现大多数He原子被晶界吸收,这成为铝在低辐照通量下发生脆化的主要原因.随着辐照能量的增加,He滞留峰的位置会变得更深.然而,随着辐照通量的增加,He在体内的滞留量会变得更多,但滞留深度的峰值位置不变.我们的结果表明,晶界的影响在He的滞留分布以及铝的脆化行为中起着关键作用,这也有助于我们理解He在金属中的动力学行为和损伤的分布.     

Surface Modification of ZrO2–3Y2O3 with Highintensity Pulsed N2+ Ion Beams

Russian Physics Journal -     

Theoretical investigation of the crystallographic structure,anisotropic elastic response,and electronic properties of the major borides in Ni-based superalloys

ABSTRACT

In Ni-based superalloys, it is usually found that borides can strengthen the grain boundaries, thereby resulting in an increase in mechanical strength and high-temperature creep properties. Due to their importance and prevalence in Ni-based superalloys, this study employs first-principles methods to investigate the crystallographic structure, anisotropic elastic response, and electronic properties of the major borides, such as M₂B, M₅B₃ and M₃B₂ (M: Cr, Mo, W), respectively, which is necessary for the assessment of complex mechanical responses of Ni-based superalloys. The results demonstrate that the studied borides are all thermodynamically and mechanically stable. Among the M _x B _y binary borides analysed, Cr _x B _y exhibits the largest shear modulus, Young’s modulus, and Vicker hardness values, and these properties increase with the increase of B contents. The studied borides display nearly isotropic elastic properties except for W₅B₃ and W₃B₂. The electronic structure analysis of M _x B _y shows that the strong hybridisation between M-d and B-p orbitals leads to these borides exhibiting higher theoretical hardness, and the overlapping peaks of M-d and B-p orbitals move to a lower energy area with the increase of B contents, which leads to the increase of shear and Young’s moduli of M _x B _y . Furthermore, for M₃B₂ borides, the Cr-B bonds and Cr–Cr bonds are much stronger than the W-B & Mo-B bonds, and W-W & Mo-Mo bonds, respectively, which leads to Cr _x B _y yielding the largest values of elastic moduli.     

An improved evaluation of the neutron background in the PandaX-Ⅱ experiment

In dark matter direct detection experiments,neutron is a serious source of background,which can mimic the dark matter-nucleus scattering signals.In this paper,we present an improved evaluation of the neutron background in the PandaX-II dark matter experiment by a novel approach.Instead of fully relying on the Monte Carlo simulation,the overall neutron background is determined from the neutron-induced high energy signals in the data.In addition,the probability of producing a dark-matter-like background per neutron is evaluated with a complete Monte Carlo generator,where the correlated emission of neutron(s)andγ(s)in the(α,n)reactions and spontaneous fissions is taken into consideration.With this method,the neutron backgrounds in the Run 9(26-ton-day)and Run 10(28-ton-day)data sets of PandaX-II are estimated to be(0.66±0.24)and(0.47±0.25)events,respectively.     

High sensitivity conductivity-temperature-depth sensing based on an optical microfiber coupler combined fiber loop

In order to meet the practical needs of all-fiber conductivity-temperature-depth sensors with high sensitivity,compact structure,and easy packaging,this Letter uses a microfiber coupler combined with fiber loop(MCFL)reflective photonic device to conduct salinity,temperature,and deep sensing experiments.These MCFLs’dynamic range and resolution of salinity,temperature,and depth can meet the requirements of actual marine environment monitoring.This structure opens up a new design idea for the practical research of microfiber coupler-based marine environmental parameter sensors.     

Enhancing hydrogen evolution of MoS2 basal planes by combining single-boron catalyst and compressive strain

MoS₂ is a promising candidate for hydrogen evolution reaction (HER), while its active sites are mainly distributed on the edge sites rather than the basal plane sites. Herein, a strategy to overcome the inertness of the MoS₂ basal surface and achieve high HER activity by combining single-boron catalyst and compressive strain was reported through density functional theory (DFT) computations. The ab initio molecular dynamics (AIMD) simulation on B@MoS₂ suggests high thermodynamic and kinetic stability. We found that the rather strong adsorption of hydrogen by B@MoS₂ can be alleviated by stress engineering. The optimal stress of −7% can achieve a nearly zero value of ΔG_H (~ −0.084 eV), which is close to that of the ideal Pt–SACs for HER. The novel HER activity is attributed to (i) the B– doping brings the active site to the basal plane of MoS₂ and reduces the band-gap, thereby increasing the conductivity; (ii) the compressive stress regulates the number of charge transfer between (H)–(B)–(MoS₂), weakening the adsorption energy of hydrogen on B@MoS₂. Moreover, we constructed a SiN/B@MoS₂ heterojunction, which introduces an 8.6% compressive stress for B@MoS₂ and yields an ideal ΔGH. This work provides an effective means to achieve high intrinsic HER activity for MoS₂.     

悬臂梁中开闭裂纹的损伤识别

利用裂纹诱导弦挠度函数,建立了悬臂Euler-Bernoulli中开闭裂纹位置、深度、初始张开角等损伤参数的识别方法.为此,首先将梁中开闭裂纹等效为单向扭转弹簧,给出了考虑裂纹缝隙效应的裂纹梁等效抗弯刚度,并得到悬臂Euler-Bernoulli开闭裂纹梁弯曲挠度的显式闭合解及裂纹诱导弦挠度函数,证明了裂纹诱导弦挠度的...     

HIT太阳电池衬底形貌修饰及其应用研究

在HIT太阳电池非晶硅沉积过程中,单晶硅衬底的绒面金字塔沟壑处易发生外延生长,影响电池输出性能.采用碱性体系(NaClO溶液)对硅片进行绒面形貌修饰,在NaOH的各向异性刻蚀和NaClO的氧化作用下,金字塔结构由尖锐的四面体向较圆滑的“锥形”转变,尤其金字塔底部变得平滑.随着形貌修饰时间的增加,样品表面平均反射率呈线性增大,从未修饰样品的12.48;升高至13.79;,钝化后硅片少子寿命显著提升,绒面形貌修饰有效改善了界面钝化质量,中长波外量子效率提升,从而实现电池电性能的提升.样品绒面形貌修饰45 min后,开路电压从656.3 mV升高至699.8 mV,转换效率提高1.8;.此外,研究了反应温度对表面形貌修饰及HIT太阳电池性能的影响,基于70℃、10; NaClO溶液、45 min的绒面修饰条件下制备的HIT太阳电池转换效率达到最高,为12.02;.