Al原子在Pb基底上的沉积过程研究

利用分子动力学方法模拟了Al原子在Pb基底上的沉积过程. 对Al原子在Pb基底(001)面上沉积的形态与Pb原子在Al(001)基底上沉积的形态做了比较. 由于界面间势垒的不同, 两个体系界面间的形态有明显的差异. 分析了基底温度、基底晶面指向、沉积原子的入射动能对界面间原子混合的影响. 模拟结果显示: 随着基底温度升高, 基底原子的可移动性大大增加, 与沉积原子发生较大程度的混合; 入射能的改变对界面间原子的混合影响很小; 基底表面取不同的晶格指向时, 基底与沉积原子间的混合行为也有明显的不同. 利用径向分布函数分析了沉积原子的入射能对薄膜中原子排列有序性的影响. 较高入射能对应更有序的薄膜结构; 由径向分布函数的结构可以推测Al原子在Pb(001)基底表面沉积时界面间可能有金属间化合物生成. 关键词： Pb/Al体系 沉积过程 分子动力学 入射能     

石墨烯过渡层对金属/SiC接触肖特基势垒调控的第一性原理研究

由于SiC禁带宽度大,在金属/SiC接触界面难以形成较低的势垒,制备良好的欧姆接触是目前SiC器件研制中的关键技术难题,因此,研究如何降低金属/SiC接触界面的肖特基势垒高度(SBH)非常重要.本文基于密度泛函理论的第一性原理赝势平面波方法,结合平均静电势和局域态密度计算方法,研究了石墨烯作为过渡层对不同金属(Ag,Ti,Cu,Pd,Ni,Pt)/SiC接触的SBH的影响.计算结果表明,单层石墨烯可使金属/SiC接触的SBH降低;当石墨烯为2层时,SBH进一步降低且Ni,Ti接触体系的SBH呈现负值,说明接触界面形成了良好的欧姆接触;当石墨烯层数继续增加,SBH不再有明显变化.通过分析接触界面的差分电荷密度以及局域态密度,SBH降低的机理可能主要是石墨烯C原子饱和了SiC表面的悬挂键并降低了金属诱生能隙态对界面的影响,并且接触界面的石墨烯及其与金属相互作用形成的混合相具有较低的功函数.此外,SiC/石墨烯界面形成的电偶极层也可能有助于势垒降低.     

石墨烯过渡层对金属/SiC接触肖特基势垒调控的第一性原理研究

由于SiC禁带宽度大,在金属/SiC接触界面难以形成较低的势垒,制备良好的欧姆接触是目前SiC器件研制中的关键技术难题,因此,研究如何降低金属/SiC接触界面的肖特基势垒高度(SBH)非常重要.本文基于密度泛函理论的第一性原理赝势平面波方法,结合平均静电势和局域态密度计算方法,研究了石墨烯作为过渡层对不同金属(Ag,Ti,Cu,Pd,Ni,Pt)/SiC接触的SBH的影响.计算结果表明,单层石墨烯可使金属/SiC接触的SBH降低;当石墨烯为2层时,SBH进一步降低且Ni,Ti接触体系的SBH呈现负值,说明接触界面形成了良好的欧姆接触;当石墨烯层数继续增加,SBH不再有明显变化.通过分析接触界面的差分电荷密度以及局域态密度,SBH降低的机理可能主要是石墨烯C原子饱和了SiC表面的悬挂键并降低了金属诱生能隙态对界面的影响,并且接触界面的石墨烯及其与金属相互作用形成的混合相具有较低的功函数.此外,SiC/石墨烯界面形成的电偶极层也可能有助于势垒降低.     

压强对液态InGaAs快速凝固过程中微观结构变化的影响

采用分子动力学方法模拟不同压强下液态InGaAs的快速凝固过程,并采用径向分布函数、键角分布函数、配位数统计以及可视化等方法,从微观结构的不同层面分析了压强对凝固过程微观结构的影响机制.结果表明:对于InGaAs体系,压强对最近邻和次近邻的原子排布都有影响,但对次近邻原子排列的影响更为明显,通过次近邻原子键角的调整,使得原子排列更加紧密,体系的短程有序度增强.在原子的配位数结构上,随着压强的增加,部分三配位向四配位发生转变,从而使整个体系达到致密的结构.     

GaN/SiC异质结的慢正电子研究

通过对不同生长厚度GaN/SiC(n-n)的慢正电子研究,发现在GaN/SiC的界面中存在大量各种缺陷并在界面两端形成两个不同方向的电场. 这些缺陷的产生和SiC衬底表面制备以及GaN和SiC不同的热膨胀系数有关. 而缺陷中大量的带状缺陷在界面中形成一个费米能级钉扎(Fermi level pinning),它的存在使界面中存在一定高度的势垒,导致在界面两端的一定区域内形成两个不同方向的电场. 用VEPFIT模拟该电场的存在,分四层(GaN/Interface/SiC1/SiC2)进行拟合,得到了很好的拟 关键词： 正电子湮没 缺陷 半导体     

金属材料界面与辐照缺陷的交互作用机理

高能粒子辐照在材料内部产生大量的辐照缺陷,如间隙原子、空位、位错环、空洞和气泡等.大量辐照缺陷的形成和演化引起材料微观结构的失稳并造成严重的辐照硬化和脆化.界面工程是一种调控材料抗辐照性能的有效方法.通过引入高密度的晶界、相界、自由表面等来增加空位和间隙原子的复合概率,能有效降低辐照缺陷的积聚,提高材料的结构稳定性,消除或减弱辐照的有害效应.本文简述了几种典型金属材料界面与不同类型辐照缺陷的交互作用机理,分析了界面结构、缺陷类型和辐照条件对交互作用过程的影响,最后讨论了本领域需进一步关注的热点问题,期望运用多学科知识和研究方法更好地揭示辐照损伤过程并设计新型抗辐照损伤材料.     

SiC热氧化SiO_2层结构的光谱学表征

C原子的存在,不仅影响SiC热氧化SiO2层与SiC间的界面态,也直接影响SiO2层的结构和致密性。本文用红外光谱对SiC和Si热氧化生长SiO2层进行了研究,分析和讨论SiO2/SiC和SiO2/Si的红外反射光谱特征峰,以及不同的热氧化条件和退火过程对这些谱峰的影响,对SiC热氧化SiO2层质量的光谱学表征进行了初步探讨。     

用X射线异常色散效应测定二元非晶合金Fe82B18偏径向分布函数方法的简化

本文采用Mo,Cu,Co三种不同波长的X射线辐射,测定了Fe₈₂B₁₈二元非晶合金的径向分布函数。比较了不同波长辐射对测定径向分布函数的影响。应用X射线异常色散方法计算了Fe₈₂B₁₈二元非晶合金的偏径向分布函数。在计算时略去了B-B原子对对径向分布函数的贡献,因而简化了计算过程,并相对提高了计算精度。所得结果与国际上使用同类方法或其它方法的结果相近。 关键词：     

Ni/4H-SiC肖特基势垒二极管的γ射线辐照效应

对制备的Ni/4H-SiC肖特基势垒二极管（SBD）进行了γ射线辐照试验,并在辐照过程中对器件分别加0和-30?V偏压.经过1?Mrad（Si）总剂量的γ射线辐照后,不同辐照偏压下的Ni/4H-SiC肖特基接触的势垒高度和理想因子没有退化,SiC外延层中的少子寿命也没有退化.辐照后器件的反向电流下降,这是由于器件表面的负界面电荷增加引起的.研究表明,辐照偏压对Ni/4H-SiC SBD的辐照退化效应没有明显的影响. 关键词： 碳化硅 肖特基 辐照效应 偏压     

1 319 nm连续激光辐照皮肤组织的光热效应实验研究

实验测定了离体人皮肤组织在1 319 nm连续Nd:YAG激光辐照下径向和轴向不同位置的温度分布,研究了激光辐照功率密度和作用时间对皮肤组织温升分布的影响.结果表明,皮肤组织中的温度分布与探测位置、激光辐照功率密度以及作用时间密切相关;激光输出功率密度15.80 W/cm2时安全辐照时间阈值为120 s,功率密度48.92 W/cm2时安全辐照时间阈值为6 s.     

钨/石墨烯/钨面向等离子体复合材料力学与热学及耐辐照性能衰减的第一性原理计算

通过第一性原理计算研究了钨/石墨烯/钨复合材料相比于纯钨金属在力学与热学性质方面的变化,并用氦原子-空位缔合缺陷模拟核聚变辐照损伤评估等离子体辐照条件下的性能。计算结果表明：钨/石墨烯/钨复合材料的体积弹性模量、杨氏模量与剪切模量呈现一定程度的下降,但是提升了钨基材料的延展性;钨/石墨烯/钨复合材料的热膨胀系数有所增加,但是具有较高的最小热导率。本文阐述了石墨烯界面层可以对基体杂质与缺陷进行吸附的独特机制,通过这种机制,钨/石墨烯/钨复合材料在力学、热膨胀系数以及最小热导率有更低程度的衰减,这显示了钨/石墨烯/钨复合材料在抗辐照性能方面具有较大的应用潜力。     

分子动力学模拟BCC铁中级联碰撞产生的缺陷结构及其演变(英文)

用分子动力学模拟BCC铁中级联碰撞原子的演变过程.结果显示,级联碰撞的原子不仅可以临时地产生自间隙原子、空位、以及<100>,<110>和<111>哑铃型缺陷,也可以产生<110>和<111>,以及<110>和<110>哑铃型缺陷的复合缺陷.模拟显示在模拟的能量范围内,如果初级碰撞原子的能量越大,该原子引起的级联碰撞覆盖区域会越大.发现具有几千电子伏特初级碰撞能量的原子引起的级联碰撞覆盖区域大约为11~15个晶格常数大小.同时还发现在级联碰撞的初始阶段(0.0~0.75 ps)不仅会有自间隙原子与空位的生成,同时也会有少量的自间隙原子与空位缺陷复合而消失.     

基于第一性原理的Si/SiC、Al/SiC界面成键特性和结合强度对比研究

采用半固态搅拌铸造法制备Al Si7-Si C复合材料,并利用真空压铸工艺实现了其近净成形,结合第一性原理计算方法研究了共晶Si对Si C颗粒和基体界面结合强度的影响.结果显示,在Al Si7-Si C复合材料中,发现较为严重的共晶Si偏析现象,当Si C颗粒同时处于共晶Si和α-Al边界时,形成了少量的共晶Si夹杂、被大量共晶Si包裹、完全被共晶Si包裹三种典型的界面.第一性原理计算结果显示,在C端和Si端的Si/Si C界面中,弛豫后top Si¹配位方式具有最大的粘附功,与Al/Si C界面相比,Si/Si C界面具有更高的结合强度.Si偏析相提高了界面处的电荷密度,因而具有更好的界面结构稳定性.     

Studying the Degradation of Reinforced Composites by High-Resolution Ultrasonic Means

Nondestructive means of pulsed acoustic microscopy are used to visualize and assess the bulk microstructure of carbon fiber reinforced composites. Irreversible changes in the composite structure under the influence of external mechanical and climatic factors are studied, and the dynamics of the accumulation and growth of microscopic defects leading to destruction is studied. Ultrasonic explorations are conducted at frequencies of 50–100 MHz. It is shown that scattered (diffracted) radiation participates in image formation; this makes it possible to detect small cavities (detachment of reinforcing fibers), clusters of microscopic defects, and inclined extended cracks oriented along the fibers’ packing. These cracks are precursors to the brittle fracture of a composite, and their visualization is difficult with standard ultrasonic methods.     

Dielectric properties of nano Si/C/N composite powder and nano SiC powder at high frequencies

The dielectric properties of nano Si/C/N composite powder and nano SiC powder at high frequencies have been studied. The nano Si/C/N composite powder and nano SiC powder were synthesized from hexamethyldisilazane ((Me₃Si)₂NH) (Me:CH₃) and SiH₄–C₂H₂, respectively, by a laser-induced gas-phase reaction. The complex permittivities of the nano Si/C/N composite powder and nano SiC powder were measured at a frequency range of 8.2–12.4 GHz. The real part (′) and imaginary part (″) of the complex permittivity, and dissipation factor (tg δ=″/′) of nano Si/C/N composite powder are much higher than those of nano SiC powder and bulk SiC, Si₃N₄, SiO₂, and Si, especially the tg δ. The promising features of nano Si/C/N composite powder would be due to more complicated Si, C, and N atomic chemical environment than in a mixture of pure SiC and Si₃N₄ phase. The charged defects and quasi-free electrons moved in response to the electric field, diffusion or polarization current resulted from the field propagation. Because there exists graphite in the nano Si/C/N composite powder, some charge carries are related to the sp³ dangling bonds (of silicon and carbon) and unsaturated sp² carbons. The high ″ and tg δ of nano Si/C/N composite powder were due to the dielectric relaxation. The nano Si/C/N composite powder would be a good candidate for electromagnetic interface shielding material.     

聚乙烯/银纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚乙烯/银纳米颗粒复合物的结构、极化率和红外光谱、热力学性质、力学特性进行计算, 分析其随模拟温度和银颗粒尺寸的变化规律. 模拟结果表明: 聚乙烯/银纳米颗粒复合物为各向同性的无定形结构, 温度升高可提高银纳米颗粒的分散均匀性; 银纳米颗粒表面多个原子层呈现无定形状态, 并在银颗粒和聚乙烯基体的界面形成电极化层, 界面区域随颗粒尺寸和温度的增加分别减小和增加; 与聚乙烯体系相比, 聚乙烯/银纳米颗粒复合物的极化率高很多, 且随温度的升高和银颗粒尺寸的减小而增大; 银颗粒尺寸直接影响界面电偶极矩的强度和振动频率, 红外光谱峰强度和峰位随颗粒尺寸发生变化; 聚乙烯/银纳米颗粒复合物具有比聚乙烯体系更高的等容热容和与聚乙烯体系相反的负值热压力系数, 热容随颗粒尺寸的变化较小, 但随温度的升高而明显减小, 具有显著的温度效应; 热压力系数随温度的变化较小, 但随颗粒尺寸的增加而减小, 具有明显的尺度效应, 温度稳定性更好; 聚乙烯/银纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚乙烯体系更高的杨氏模量和泊松比, 并且都随温度的升高和银颗粒尺寸的增大而减小, 加入银纳米颗粒可有效改善聚乙烯的力学性质. 关键词： 分子动力学模拟 聚合物纳米复合物 纳米颗粒     

Characterization of SiO2 layers thermally grown on 4H-SiC using high energy photoelectron spectroscopy

Si 2p and C 1s core level spectra recorded at different electron emission angles from SiO₂/SiC samples using a photon energy of 3.0 keV show two components. These are identified as originating from SiO₂ and SiC for Si 2p while for C 1s they are identified to originate from graphite like carbon and SiC. The relative intensity of these components are extracted and compared to calculated intensity variations assuming different models for the elemental distribution in the surface region. For both samples investigated best agreement between experimental and calculated intensity variations with emission angle is obtained when assuming a graphite like layer on top of the oxide layer. Contribution from carbon at the SiC/SiO₂ interface could not be identified.     

Features of film growth during plasma anodizing of Al 2024/SiC metal matrix composite

Plasma anodizing is a novel promising process to fabricate corrosion-resistant protective films on metal matrix composites. The corrosion-resistant films were prepared by plasma anodizing on SiC reinforced aluminum matrix composite. The morphology and microstructure of films were analyzed by scanning electron microscopy. Specifically, the morphology of residual SiC reinforcement particles in the film was observed. It is found that the most SiC reinforcement particles have been molten to become silicon oxide, but a few tiny SiC particles still remain in the film close to the composite/film interface. This interface is irregular due to the hindering effect of SiC particles on the film growth. Morphology and distribution of residual SiC particles in film provide direct evidence to identify the local melt occurs in the interior of plasma anodizing film even near the composite/film interface. A model of film growth by plasma anodizing on metal matrix composites was proposed.     

Hillock formation on ion-irradiated graphite surfaces

Abstract

Scanning probe microscopy experiments show that ion irradiation of (0001) graphite results in the formation of isolated defects comprising of a few tens of atoms. We use molecular dynamics simulations and density-functional theory calculations to study the formation probabilities of these defects. We identify different defect structures which correspond to experimentally observed hillocks on graphite surfaces. We find that the predominant source of defects are vacancies and interlayer interstitials, and identify a three-atom carbon ring defect on the graphite surface.     

First principles study of behavior of helium at Fe(110)–graphene interface

Recently,metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior.However,the related atomic mechanism for the metal-graphene interface is still unknown.Further,stainless steels with Fe as main matrix are widely used in nuclear systems.Therefore,in this study,the atomic behaviors of point defects and helium(He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations.The results indicate that graphene interacts strongly with the Fe(110) substrate.In comparison with those of the original graphene and bulk Fe,the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene.However,as He atoms have a high migration barrier and large binding energy at the interface,they are trapped at the interface once they enter into it.These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects,suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.