银纳米杆高温熔化断裂弛豫性能的原子级模拟研究

采用分子动力学模拟方法,研究了不同长度银纳米杆在不同温度弛豫过程中的结构演变过程.结果表明:银纳米杆存在一与杆长相关的临界熔断温度,该临界熔断温度随杆长增加而显著降低.当温度大于熔点而小于临界熔断温度时,体系形成一个高度无序的球形团簇,而温度大于临界熔断温度时,体系则熔断成两个球形团簇.并给出了银纳米杆的产生该熔断现象的机理. 关键词： 纳米杆 分子动力学 弛豫 熔化     

银纳米团簇负热容现象的分子动力学模拟

采用分子动力学方法和嵌入原子法(EAM)多体势函数,模拟研究了银纳米团簇在不同温度直到熔化过程中的结构变化,得到了体系能量和热容量随温度的变化关系.结果显示:银纳米团簇在临近熔点附近出现了负热容现象.研究了弛豫后银纳米团簇的稳态结构变化及其在不同时刻结构的演变过程.结果表明:产生负热容现象的主要原因是纳米团簇在熔点附近,结构发生了巨大的变化,形成由{111}和{100}面围成的结构十分稳定和能量更低的多面体.     

小尺寸铝纳米团簇的相变行为

采用分子动力学方法模拟了半径从0.3–1.3 nm变化的小尺寸铝纳米团簇的熔化、凝固行为. 基于势能-温度曲线、热容-温度曲线分析, 获得了熔点、凝固点与尺寸的依变关系, 并利用表面能理论、小尺寸效应开展了现象分析.研究表明, 铝团簇原子数小于80时, 熔点和凝固点的尺寸依赖性出现无规律的异常变化; 而大于该原子数, 熔、凝固点则随着团簇尺寸的减小而单调下降; 当原子数为27时, 团簇熔点高于块材熔点近40 K. 同时, 铝纳米团簇呈现出凝固滞后现象, 即凝固点低于熔点. 关键词： 纳米团簇 熔点 凝固点 分子动力学     

第十五届全国原子与分子物理学术会议:大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入模型势模拟了大尺寸金（n=1136--1556）、银（n=1088--1724）、铜（n=1000--1600）、铂（n=1004--1800）原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系。模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢。所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较研,分析了导致这种现象的原因。     

大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入势模拟了大尺寸金(n=1136～1556)、银(n=1088～1724)、铜(n=1000～1600)、铂(n=1004～1800)原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系.模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢.所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较,分析了导致这种现象的原因.     

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     

SmCo7纳米晶合金晶粒组织热稳定性的热力学分析与计算机模拟

推导出了单相纳米晶合金的晶界过剩体积与晶粒尺寸之间的定量关系, 建立了纳米晶合金的晶界热力学性质随温度和晶粒尺寸发生变化的确定性函数. 针对SmCo₇纳米晶合金, 通过纳米晶界热力学函数计算和分析, 研究了单相纳米晶合金的晶粒组织热稳定性. 研究表明, 当纳米晶合金的晶粒尺寸小于对应于体系中晶界自由能最大值的临界晶粒尺寸时, 纳米晶组织处于相对稳定的热力学状态; 当纳米晶粒尺寸达到和超过临界尺寸时, 纳米晶组织将发生热力学失稳, 导致不连续的快速晶粒长大. 利用纳米晶合金热力学理论与元胞自动机算法相耦合的模型对SmCo₇纳米晶合金在升温过程中的晶粒长大行为进行了计算机模拟, 模拟结果与纳米晶合金热力学模型的计算预测结果一致, 由此证实了关于纳米晶合金晶粒组织热稳定性的研究结论. 关键词： 纳米晶合金热力学 7纳米晶合金')" href="#">SmCo₇纳米晶合金 热稳定性 计算机模拟     

Soret效应对具有自由表面的圆柱形浅池内双组分溶液热对流影响的实验研究

为了探究Soret效应对具有自由表面的圆柱形浅液池内双组分溶液热对流过程的影响, 通过实验观察了质量分数为50%的正癸烷/正己烷混合溶液在不同深宽比的液池内流动失稳后的自由表面耗散结构及液池内的温度波动. 结果表明, 双组分溶液流动失稳的临界热毛细Reynolds数小于纯工质的值, 且其随液层深宽比的变化规律与纯工质相同. 当深宽比小于0.0848时, 流动失稳后在自由表面观察到热流体波, 监测点处温度波动主频随热毛细Reynolds数增大而增加; 当深宽比大于0.0848时, 随热毛细Reynolds数的增大, 流动失稳后自由表面依次呈现轮辐状、花苞状、分离-合并-分离交替变化的条纹状结构.     

采用纳米晶柱阵列衬底抑制失配位错形成的分子动力学模拟研究

运用分子动力学方法对纳米晶柱阵列衬底上铝簿膜的外延生长进行了模拟研究.所采用的原子间相互作用势为嵌入原子法(EAM)多体势.模拟结果表明：采用纳米晶柱阵列衬底可以在不形成失配位错的条件下释放其上生长的外延薄膜晶体中的失配应变,有效地抑制其中失配位错的形成,获得高质量的外延薄膜晶体;这种纳米晶柱阵列的几何设计应满足两个基本条件：1) 晶柱的横截面尺寸应大于对应温度下的晶柱热失稳临界尺寸,以克服纳米结构的热失稳,模拟显示700K下铝的热失稳临界尺寸为19nm;2) 晶柱的高度与间距之比应大于076,以保证 关键词： 失配位错 分子动力学 纳米晶柱 铝     

分子动力学模拟尺寸对纳米Cu颗粒等温晶化过程的影响

采用分子动力学方法和镶嵌原子势, 模拟了4000个Cu原子和13500个Cu原子(简称Cu₄₀₀₀和Cu₁₃₅₀₀)组成的纳米颗粒以及块体Cu的等温晶化过程. 通过对这些颗粒在晶化过程中结构和动力学行为的分析研究, 发现低温时, 不同尺寸的纳米Cu颗粒均出现多步晶化, 且晶化时间的分布曲线远比高温时范围大; 除了温度, 颗粒尺寸对晶化行为也有重要的影响, 尺寸越大, 晶化时间越长, 最终的晶化程度越高; 但是晶化时间随尺寸增大而增加的趋势不会一直持续, 发现存在一个临界尺寸r_c, 小于r_c时, 晶化时间随颗粒尺寸增大而增加, 大于r_c时,晶化时间随尺寸增大而减小.     

Controllable synthesis of highly ordered Ag nanorod arrays by chemical deposition method

Highly ordered Ag nanorod arrays were successfully fabricated using a simple chemical deposition method with the assistance of porous alumina membrane (PAM) template. The products were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and transmission electron microscopy (TEM). Ag⁺ ions in the PAM nanochannels were reduced by acetaldehyde reagent and resulting in the formation of rod array structures. It is found that the diameter of the Ag nanorods is determined by the PAM template, and the length of the Ag nanorods is depended on the reaction temperature. The growth mechanism of the Ag nanorod arrays is investigated in the study.     

Site‐specific deposition of Ag nanoparticles on ZnO nanorod arrays via galvanic reduction and their SERS applications

A controllable heterostructure consisting of ZnO nanorod arrays with attached Ag nanoparticles at only one end has been synthesized via a facile and convenient galvanic reduction method. Scanning electron microscopic images of these nanostructures showed good selectivity of Ag deposition on the tip of ZnO nanorod arrays. The formation of these regular Ag ZnO heterogeneous nanorod arrays can be explained by a localization of the electrons at the ends of the ZnO nanorods after the electron transfer step. By tuning the reaction time and the concentration of silver nitrate, the density of Ag nanoparticles on the tip of ZnO nanorods can be well controlled. Owing to the introduction of Ag nanoparticles with different densities, the resulting Ag ZnO heterogeneous nanorod arrays have been proved to be a versatile substrate for surface‐enhanced Raman scattering not only for common organic molecules but also for label‐free protein detection. Copyright © 2009 John Wiley & Sons, Ltd.     

Tunable Fano resonances in heterogenous Al–Ag nanorod dimers

We theoretically investigate the plasmonic coupling in heterogenous Al–Ag nanorod dimers. A pronounced Fano dip is found in the extinction spectrum produced by the destructive interference between the bright dipole mode from a short Al nanorod and the dark quadrupole mode from a long Ag nanorod nearby. This Fano resonance can be widely tuned in both wavelength and amplitude by varying the rod dimensions and end geometry, the separation distance and the local dielectric environment. The Al–Ag heterogeneous nanorod dimer shows a high sensitivity to the surrounding environment with a local surface plasmon resonance figure of merit of 7.0, which enables its promising applications in plasmonic sensing and detection.     

Controlled growth of standing Ag nanorod arrays on bare Si substrate using glancing angle deposition for self-cleaning applications

A facile approach to manipulate the hydrophobicity of surface by controlled growth of standing Ag nanorod arrays is presented. Instead of following the complicated conventional method of the template-assisted growth, the morphology or particularly average diameter and number density (nanorods cm^?2) of nanorods were controlled on bare Si substrate by simply varying the deposition rate during glancing angle deposition. The contact angle measurements showed that the evolution of Ag nanorods reduces the surface energy and makes an increment in the apparent water contact angle compared to the plain Ag thin film. The contact angle was found to increase for the Ag nanorod samples grown at lower deposition rates. Interestingly, the morphology of the nanorod arrays grown at very low deposition rate (1.2 Å?sec^?1) results in a self-cleaning superhydrophobic surface of contact angle about 157° and a small roll-off angle about 5°. The observed improvement in hydrophobicity with change in the morphology of nanorod arrays is explained as the effect of reduction in solid fraction within the framework of Cassie–Baxter model. These self-cleaning Ag nanorod arrays could have a significant impact in wide range of applications such as anti-icing coatings, sensors and solar panels.     

Strain relaxation and optical properties of etched In_0.19Ga_0.81 N nanorod arrays on the GaN template

InGaN/GaN epilayers,which are grown on sapphire substrates by the metal-organic chemical-vapour deposition(MOCVD) method,are formed into nanorod arrays using inductively coupled plasma etching via self-assembled Ni nanomasks.The formation of nanorod arrays eliminates the tilt of the InGaN(0002) crystallographic plane with respect to its GaN bulk layer.Photoluminescence results show an apparent S-shaped dependence on temperature.The light extraction efficiency and intensity of photoluminescence emission at low temperature of less than 30 K for the nanorod arrays are enhanced by the large surface area,which increases the quenching effect because of the high density of surface states for the temperature above 30 K.Additionally,a red-shift for the InGaN/GaN nanorod arrays is observed due to the strain relaxation,which is confirmed by reciprocal space mapping measurements.     

Strain relaxation and optical properties of etched In0.19Ga0.81N nanorod arrays on the GaN template

InGaN/GaN epilayers,which are grown on sapphire substrates by the metal-organic chemical-vapour deposition(MOCVD) method,are formed into nanorod arrays using inductively coupled plasma etching via self-assembled Ni nanomasks.The formation of nanorod arrays eliminates the tilt of the InGaN(0002) crystallographic plane with respect to its GaN bulk layer.Photoluminescence results show an apparent S-shaped dependence on temperature.The light extraction efficiency and intensity of photoluminescence emission at low temperature of less than 30 K for the nanorod arrays are enhanced by the large surface area,which increases the quenching effect because of the high density of surface states for the temperature above 30 K.Additionally,a red-shift for the InGaN/GaN nanorod arrays is observed due to the strain relaxation,which is confirmed by reciprocal space mapping measurements.     

The SERS response of semiordered Ag nanorod arrays fabricated by template oblique angle deposition

Semiordered Ag nanorod arrays are fabricated by template oblique angle deposition (OAD) using regular Au nano‐post arrays with different diameters as seed patterns. The Au nano‐post arrays do not give an observable surface‐enhanced Raman scattering (SERS) activity under our detection configuration, whereas the patterned Ag nanorod arrays can produce a very strong SERS signal. These SERS intensities increase monotonically with the decrease in the diameter and separation of the Ag nanorods, which demonstrates that one can improve the SERS detection by tuning the diameter and separation of the Ag nanorods, and the template OAD method can help produce more uniform, reproducible, and sensitive Ag nanorod SERS substrates. Copyright © 2010 John Wiley & Sons, Ltd.     

Anomalous temperature dependence of the order parameter of a superconductor with weakly correlated impurities

It is shown that weak correlations between pair-breaking impurities in superconductors influence the temperature dependence of the order parameter within the Ginzburg-Landau region if correlation radius of impurities R is greater than the coherence length of the superconductor ξ₀. The dependence of the square of the average order parameter on a temperature difference T _c − T changes its slope in a region $ \xi _0 \sqrt {{{T_c } \mathord{\left/ {\vphantom {{T_c } {\left( {T_c - T} \right)}}} \right. \kern-\nulldelimiterspace} {\left( {T_c - T} \right)}}} \sim R $ \xi _0 \sqrt {{{T_c } \mathord{\left/ {\vphantom {{T_c } {\left( {T_c - T} \right)}}} \right. \kern-\nulldelimiterspace} {\left( {T_c - T} \right)}}} \sim R . The influence of correlations of impurities on other thermodynamic properties of superconductors is discussed.     

GaInN light-emitting diodes with omnidirectional reflector using nanoporons SnO2 film

Enhancement of light extraction in a GaInN light-emitting diode(LED)employing an omni-directional reflector(ODR)consisting of GaN,SnO2 nanorod and an Ag layer was presented.The ODR comprises a transparent,quaxterwave layer of SnO2 nanorod claded by silver and serves as an ohmic contact to p-type were prepared by dip-coating technique.The average size of the spherical SnO2 particles obtained is 200 nm.The refractive index of the nanorod SnO2 film layer is 2.01.The GaInN LEDs with GaN/SnO2/Ag ODR show a lower forward voltage.This was attributed to the enhanced reflectivity of the ODR that employs the nanorod SnO2 film layer.Experimental results show that ODR-LEDs have lower optical losses and higher extraction efficiency as compared to conventional LEDs with Ni/Au contacts and conventional LEDs employing a distributed Bragg reflector(DBR).