基于graphene条带的硅纳米结构

采用分子动力学模拟方法研究了graphene条带上生长硅纳米结构的过程,分析了不同温度下硅原子在graphene条带边沿生成的新型纳米结构.研究表明,随机分布的硅原子吸附到锯齿型graphene条带边沿在不同的温度T下可生成不同类型的硅纳米结构：300K≤T<2000K时形成无规则的团簇,2000K≤T≤2800K时形成单原子链结构,2800K<T<3900K时形成含缺陷的硅链结构,T≥3900K时硅原子逐渐替代条带边沿的碳原子直至graphene条带破坏.而硅原子吸附到扶手椅型graphene条带边沿在300K≤T<3000 K内仅能形成非链状的不定型的硅纳米结构. 关键词： graphene 硅 纳米结构 分子动力学模拟     

仲氢及正氘团簇的量子定域和超流动性研究

本文采用路径积分Monte Carlo (PIMC)方法研究仲氢团簇和正氘团簇的结构和超流体性质.比较仲氢团簇(分子数N≤40)在T=0.4 K,T=1.6 K的临近能量差和超流比例(superfluid fractions),发现仲氢团簇在T=0.4 K时出现"量子熔化"(quantum melting);研究了仲氢团簇的量子定域(quantum localization)和 "量子熔化"的关系,对T=0.4 K时仲氢及正氘团簇的量子定域与超流动性 关键词： 团簇 量子定域 量子熔化 超流比例     

基于幂次相互作用的二维磁性团簇耦合能研究

在扩散限制凝聚模型基础上,采用Monte Carlo方法模拟了磁耦合作用随粒子间距离幂次变化的磁性粒子动力学凝聚过程.重点研究了在不同幂指数α值下团簇在生长过程中,即随着粒子数N的增加,团簇平均耦合能E_c(N)的演化过程.模拟结果表明:对于α≥5时,E_c(N)随着粒子数N的增加变化较小;当α=2时,E关键词： 扩散限制凝聚模型 幂次相互作用 耦合能     

Eu掺杂TbMnO3多晶材料的介电性质

采用固相反应法制备了Tb_0.8Eu_0.2MnO₃多晶材料.对样品的X射线衍射（XRD）分析表明Eu³⁺固溶于TbMnO₃中.测量了样品在低温(100 K ≤T≤ 300 K)和低频下(200 Hz≤f≤100 kHz)的复介电性质.在此温度区间内发现了两个介电弛豫峰.经分析认为低温峰（T≈170 K）起源于局域载流子漂移引起的偶极子极化效应,而高温峰（T≈290 K）则是由离子电导产生的边界和界面层的电容效应引起的.电阻率的测量显示在低温下（T≈230 K）存在明显的导电机制转变. 关键词： 多铁性材料 掺杂 介电性质     

二元Lennard-Jones液体的相分离过程及其扩散性质的分子动力学研究

采用分子动力学(MD)模拟方法,研究了二元体系中相分离过程、粒子的扩散系数以及相分离域尺寸大小随温度的变化规律.发现,相分离域随温度的生长过程可以分为两个阶段,分别是温度比较高的快速生长阶段和低温时的稳定生长阶段;相分离体系中系统的扩散激活能不是常数,而是一个随温度变化的函数,并且当温度高于60 K时,满足关系式E(T)=a+bT^c.讨论了组元尺寸的变化对相分离过程的影响.结果表明,随两组元中某一组元 关键词： 相分离 扩散 分子动力学模拟     

熔融Cu55团簇在铜块体中凝固过程的分子动力学模拟

应用基于嵌入原子势函数的分子动力学方法,模拟了嵌入在具有面心立方结构同质块体中的熔融Cu₅₅团簇在不同急冷温度下微观结构的演变情况.通过计算熔融Cu₅₅团簇的均方位移和原子平均能量随时间步的变化,并应用键对分析技术,分析了急冷温度对熔融Cu₅₅团簇结构变化的影响.研究结果表明,由于受到块体结构的影响,在所研究的急冷温度范围内,熔融Cu₅₅团簇在凝固过程中形成了以面心立方结构为主的微观结构.结晶过程是原子不断交换其位置的过程,团簇原子位置的重排敏感于温度的变化.随着急冷温度的升高,原子的扩散范围增大.在100,300和500 K三个较低的温度下有利于形成稳定的面心立方结构,但当急冷到100 K时,团簇中的原子在没有找到其最佳位置之前就已经完成晶化.在急冷到500 K时,团簇中的原子在块体中扩散充分,与块体中的原子形成理想的面心立方结构.在700,900和1100 K三个较高的温度上,局域结构表现为随时间步波动性变化. 关键词： 团簇 分子动力学 计算机模拟 凝固     

蓝宝石光纤端面上ZnO薄膜的制备及其温变光学特性

介绍了利用电子束蒸发技术在蓝宝石光纤端面上生长具有良好表面形貌和晶体结构的ZnO薄膜方法.不同测试温度（室温至773 K）条件下的透射光谱显示,蒸镀在蓝宝石光纤端面上的ZnO薄膜,其光学吸收边随温度升高而发生红移现象,且禁带宽度和热力学温度之间满足E_g（T）=340-491×10^-4T的关系.这为今后进一步利用ZnO薄膜的禁带宽度检测相应的环境温度,研制以ZnO薄膜为敏感材料的新型宽量程光纤温度传感器打下了良好的基础. 关键词： ZnO薄膜 蓝宝石光纤 光学吸收边 光纤温度传感器     

La1-xCaxMnO3(x≤1/3)中Ca掺杂的团簇化及其稳定性

运用原子模拟技术考察了La_1-xCa_xMnO₃(x≤1/3)中Ca的分布,发现低温下掺杂的Ca离子倾向于团簇化分布,形成纳米尺度的团簇.对加压和温度下团簇的稳定性也进行了研究,发现这种团簇在3 GPa和120 K下是稳定的.这种化学相分离可能是造成La_1-xCa_xMnO₃中结构和电磁性质不均匀的原因之一. 关键词： 原子模拟技术 锰氧化物 团簇 相分离     

尖晶石铁氧体TixNi1-xFe2O4中阳离子分布和Ti离子磁矩的实验研究

采用固相反应法制备了系列样品Ti_xNi_1-xFe₂O₄ (x=0.0, 0.1, 0.2, 0.3, 0.4). 室温下的X射线衍射谱表明样品全部为(A)[B]₂O₄型单相立方尖晶石结构, 属于空间群Fd3m. 样品的晶格常数随Ti掺杂量的增加而增大. 样品在10 K温度下的比饱和磁化强度σ_S随着Ti掺杂量x的增加逐渐减小. 研究发现, 当Ti掺杂量x≥ 0.2时, 磁化强度σ随温度T的变化曲线出现两个转变温度T_L和T_N. 当温度低于T_N时, 磁化强度明显减小; 当温度达到T_N时, dσ/dT具有最大值. σ-T曲线的这些特征表明, 由于Ti掺杂在样品中出现了附加的反铁磁结构. 这说明样品中的Ti离子不是无磁性的+4价离子, 而是以+2和+3价态存在, 其离子磁矩的方向与Fe和Ni离子的磁矩方向相反. 利用本课题组提出的量子力学方势垒模型拟合样品在10 K温度下的磁矩, 得到了Ti, Fe和Ni三种阳离子在(A)位和[B]位的分布情况, 并发现在所有掺杂样品中, 80%的Ti离子以+2价态占据尖晶石结构的[B]位.     

多晶薄膜表面粗化与生长方式转变

采用原子力显微镜研究了磁控溅射多晶薄膜表面粗化行为对归一化沉积温度T_s/T_m(T_s是沉积温度，T_m是材料熔点)的依赖性与薄膜生长方式转变行为.随着T_s/T_m增加，薄膜表面粗糙度增加，而表征粗糙度随时间演化特征的生长指数β历经了先减小再增加的过程.β对T_s/T_m的依赖关系反映了薄膜生长方式的转变行为，即薄膜生长依次由随机生长方式向表面扩散驱动生长方式与异常标度行为生长方式转变.在低于体扩散控制薄膜生长的温度时，晶界扩散机理导致多晶薄膜的表面粗化的异常标度行为. 关键词： 多晶薄膜 表面粗化 温度 生长     

Mobility of large clusters on a semiconductor surface:Kinetic Monte Carlo simulation results

The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150–6000 atoms per cluster on average.A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A(T)Nαwhere N is the average number of particles in the cluster, A(T) is a temperature-dependent constant and α is a parameter with a value of about-0.64 α -0.75. The value of α is found to be independent of cluster sizes and temperature values(170–220 K)considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of-0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.     

Morphology transition in cluster growth at different temperature

The cluster growth on two-dimensional square lattice at different temperature is investigated by Monte Carlo simulation, considering the binding energy of substrate, the coupling energy of nearest neighbor particles and a strain field. The simulation shows that, for 400 K ≤ T ≤ 480 K, the average branch width of the fractal cluster is independent to the temperature T, which is almost equal to the diameter of single particle. For 500 K ≤ T ≤ 680 K, however, the branch width increases gradually to 4 with temperature. With T further increases, clusters consist of large number of particles disappear, due to the strong activity of each particle. The coordination number distributions of clusters at different temperature are also studied.     

Flux creep and flux flow for thallium ceramics in a pulsed magnetic field

The resistive properties of Tl-ceramics with T_c|=0=114 K were investigated in a pulsed magnetic field (B) up to 30 T and in the temperature range of 4.2 K<T<140 K. It was shown that the character of the field dependence of the resistance differs qualitatively in high-and low-temperature regions. At low (T80K) temperatures the dynamic magnetoresistance arising in the sample is analogous to that observed earlier in LaSrCuO [1] and YBaCuO [2] ceramics. This magnetoresistance is defined by the magnetic field variation rate and leads to the appearance of a minimum at the maximum of the magnetic field pulse, i.e. at . In the region of high temperatures (80 K T<T_c) or magnetic fields (at T60K) the sample resistance rises monotonically with B increase, and dynamic resistance is not observed. In this temperature range the existence of a scaling relation is shown (here B^* and T^* meet the condition k=(B^*, T^*)/ _n(T^*)=const) for the ceramics resistance (B,T), which can be represented as . An estimate for the upper critical field B_c2(0)B_o=1030±40 T is obtained.     

Surface effect of magnetization of nanosized magnetic clusters

Based on the Monte Carlo method, magnetizations and spin-wave excitations at the surface, in the core for the clusters with different surface interaction, surface thickness and atom number are studied. It is found that, for the pure cluster, the Bloch T^3/2 law is well satisfied at low temperature (T<0.5T_C), B_s=3B_bulk and B increases drastically with the reducing atom number N; the magnetization and spin-wave excitations at the surfaces coated different exchange interaction are quite different from ones in the core. The simulated results are consistent with experimental facts, and are well discussed by the Bloch exponent law in the approximate crystalline approximation.     

Ni2O3掺杂对新固相源顶部籽晶熔渗生长法制备单畴GdBCO超导块材超导性能的影响

本文通过在新固相源中添加Ni₂O₃的方法, 采用顶部籽晶熔渗生长工艺(TSIG)制备出组分为(1-x) (Gd₂O₃+1.2BaCuO₂)+x Ni₂O₃、直径为20 mm的单畴GdBCO 超导块材(其中x = 0, 0.02, 0.06, 0.10, 0.14, 0.18, 0.30, 0.50 wt%), 并研究了Ni₂O₃的掺杂量x对样品的表面生长形貌、微观结构、临界温度T_c、磁悬浮力以及俘获磁通密度的影响. 研究结果表明, 当Ni₂O₃的掺杂量x在0–0.50 wt%的范围内时, 均可制备出单畴性良好的样品, 且Ni₂O₃的掺杂对样品中Gd211粒子的分布和粒径没有明显的影响. 在Ni₂O₃的掺杂量x从0增加到0.50 wt%的过程中, 样品的临界温度T_c呈现下降的趋势, 从x=0时的92.5 K下降到x=0.50 wt%时的86.5 K, 这是由于Ni^{3 +}替代GdBCO晶体中Cu^{2 +}所致; 样品磁悬浮力和俘获磁通密度均呈现先增大后减小的变化规律, x=0.14 wt%时, 磁悬浮力达到最大值34.2 N, x=0.10 wt%时, 俘获磁通密度达到最大值0.354 T. 样品磁悬浮力和俘获磁通密度的变化规律与Ni₂O₃的掺杂量x有密切关系, 只有当掺杂量x合适时, Ni³⁺对Cu^{2 +}的替代既不会造成T_c的明显下降, 但又能产生适量的Ni^{3 +}/Cu²⁺ 晶格畸变, 从而达到提高样品磁通钉扎能力和超导性能的效果.     

Crossover from thermally activated flux creep to quantum tunneling of vortices in a YBa2Cu3O7−x film

We present the results of a study of flux creep in a ring-shaped epitaxial superconducting YBa₂Cu₃O_7−x film at low temperatures. Measurements between 2 and 20 K have been made and it is confirmed that the flux creep is a thermally activated process at temperatures exceeding 10 K. The low-temperature data are analyzed by assuming a crossover to quantum tunneling of the vortex lines. Using the fact that the critical current in our sample is almost independent of temperature below 20 K, we establish the temperature dependence of the Euclidian action S directly from the experimental data without any a priori assumptions. Our results imply that at temperatures below 8.5 K S(T)=S(0)(1−T²/T_qc²), with approximately the same value of T_qc≈15 K for the case of the remnant magnetization as well as in an external magnetic field of 1 kOe.     

Field-induced parameters of re-entrant magnets and concentrated spin glasses

We have used electron spin resonance measurements to derive the temperature and frequency dependences of the field-induced magnetization [M(T, f)] and anisotropy field [H_an (T)] in a number of amorphous alloys belonging to the series (Fe_pNi_1−p)₇₅P₁₆B₆Al₃. In re-entrant (p > p_c, the critical concentration for ferromagnetism) alloys at hi gh frequencies (f = 35 GHz, field ≈ 12 kOe) M reduces as T^3/2 at high T and as T below ≈ 40 K, the deviation from T^3/2 becoming more marked as p → p⁺_c. For p close to p_c, lowering the frequency first causes the T term to increase and ultimately ( ≈ 4 GHz) changes the variation of M with T to that discovered previously for concentrated spin glasses, namely M is constant at low T and drops linearly at high temperatures. For the re-entrants, the results are interpreted on the basis of a model which invokes an energy gap in the spin-wave spectrum, introduces a non-zero density of states of the gap energy and takes into consideration a low-q cut-off in the spin-wave integral in thelow-T (T) regime.In the concentrated spin glasses [M (0) - M (T)]/ M (0) is well represented by the function [exp (Δ / T) - 1]^-1, where Δ has values close to the corresponding Curie-Weiss temperatures θ_p but much larger than the respective spin glass transition temperatures T_SG. The temperature dependence of H_an is largely given by the function (1 - T/T^*), where T^* is equal to the zero-field freezing temperature for the re-entrants and T_SG for the spin glasses, respectively.     

Anomalous magnetic behavior of the Co0.53Ga0.47 spin glass above the freezing temperature

We present here the detailed analysis of the magnetic behavior of the Co_0.53Ga_0.47 alloy, especially at temperatures above the freezing temperature T_f = 10 K. Low field static magnetization measurements were performed by using the SQUID magnetometer in the temperature range 5–65 K and magnetic fields up to 100 Oe. The temperature dependence of the field cooled susceptibility π_FC(T) at T > T_f has an anomaly, which is displayed in the double change of the curvature near T_s = 24 K. The data of magnetization M_FC in an external field H lie on a universal curve M_FC(H/T) at temperatures T_f < T < T_s. The plots of π^-1_FC(T) and non-linear magnetic susceptibility π^nl_FC(T^-3) are linear lines in the temperature range T_f−T_s. The strong deviation of π^-1_FC(T) and π^nl_FC(T^-3) from straight line, taking place at T T_s, indicates that T_s is an upper temperature limit of the classical superparamagnetic behavior with the constant cluster moment. The results suggest that such phenomena may be fairly universal for spin glasses.     

Evolution of zero-dispersion peaks in fluctuation spectra with temperature

Zero-dispersion peaks (ZDPs) can arise in fluctuation spectra of underdamped systems for which the dependence of the eigenfrequency on energy has an extremum. It is shown that ZDPs exist only for temperatures T higher than the critical one, T_c. The shape of the ZDP is described analytically as well as the process of the onset of this peak at T ≈ T_c. In the low-friction limit the shape of the ZDP turns out to be universal for T > T_c.