B-到Z-DNA结构转变特性的理论研究

本文给出了B-到Z-DNA的结构转变模型,研究了盐浓度和外力矩对B-Z结构转变特性的影响,得到了折叠角的几率分布、B-Z转变的临界扭矩和转变能随盐浓度的变化规律.结果表明:在没有外力和外力矩的情况下,盐浓度达到2.3 mol/L时,Z构象开始出现,与实验结果一致.随盐浓度的增加,Z构象存在的几率增大,B-Z转变所需的扭转力矩减小.     

快速冷却条件下银的比热及玻璃化过程的分子动力学模拟

本文采用以嵌入原子模型为基础的分子动力学方法对液态银快速冷却条件下的比热及玻璃化过程进行了模拟，得到了银的比热及其与温度的关系．同时，对快速冷却条件下银的结构特性以及动力学特性进行模拟和分析，结果表明在所模拟的冷却速率下，银在从 １２００ Ｋ冷却到 １０００ Ｋ的过程中发生了玻璃化转变，其玻璃化温度在 １０００ Ｋ左右．     

运用认知冲突转变电学中的前概念

以文献综述的方式解释概念转变的含意，指出物理概念转变的困难所在，提出解决概念转变的认知冲突策略，并提供了实施该策略的一些方案．然后列举初学电学的学生中存在的一些前概念，为设计认知冲突策略提供依据．最后阐述运用认知冲突策略时要注意的问题．     

盐离子对B-DNA到Z-DNA结构转变影响的理论研究

在已给出的与溶液盐浓度有关的DNA弹性模型基础上, 考虑到Z-DNA的碱基堆积和氢键相互 作用, 给出了一个新的B-DNA到Z-DNA的结构转变模型. 研究了盐浓度对B—Z结构转变特性的影响, 得到了力延伸曲线、折叠角概率分布以及B—Z结构转变的临界扭矩随盐浓度的变化规律.结果表明: 当盐浓度达到2.4mol/L时, 松弛DNA的Z构象开始出现, 并且随盐浓度的增加, Z构象存在的概率增大, B—Z转变所需的扭转力矩减小. 关键词： DNA弹性 盐浓度 B—Z结构转变 堆积能     

金刚石和石墨之间相转变几率的研究

 以势垒渡越模型为基础，对石墨和金刚石的相转变几率在压强-温度（p-T）图上的分布进行了研究。从理论上得到了金刚石和石墨的亚稳态相区边界，理论计算得到的相转变几率分布与文献报道的相转变速率的实验结果具有相同的规律。高温高压法合成金刚石的p-T特征程序可以用相转变几率的分布来解释。     

取向玻璃体系中分子之间取向关联的模型化及其模拟与分析

提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,用分子串模型对模拟结果进行了分析,并且基于分析结果讨论了分子串模型的合理性和可行性. 关键词： 玻璃化转变 取向玻璃 拓扑结构 分子串模型     

各向异性超导体电阻转变的修正Kosterlitz-Thouless相变模型

从二维系统的Kosterlitz-Thouless (KT) 相变理论出发，在关联长度中引入热激活能和平均钉扎高度，提出了修正的KT相变模型.该模型与库伦气体标度理论和Halperin-Nelson关系具有一致性.应用修正的KT相变模型研究磁场下Tl₂Ba₂CaCu₂O_x(Tl-2212)薄膜电阻转变的标度行为，发现由电阻转变计算得到的平均钉扎高度与温度具有线性依赖关系，实验结果支持修正的KT相变模型. 关键词： 标度行为 各向异性超导体 电阻转变     

Aubry模型Anderson转变区与波矢的关系

在以前工作^{［７，８］}的基础上，我们进一步研究了一维无公度系统Ａｕｂｒｙ模型Ａｎｄｅｒｓｏｎ转变区与波矢的关系。数值结果表明：该转变区与波矢有关；波矢值愈小，该转变区处于愈低的势强度Ｖ值的范围。 关键词：     

冷速对液态金属Ga凝固过程中微观结构演变影响的模拟研究

采用分子动力学方法对液态金属Ga凝固过程中不同冷却速率对微观结构演变的影响进行了模拟跟踪研究. 运用HA键型指数法和原子成团类型指数法(CTIM)分析了金属原子Ga的成键类型和形成的基本原子团结构. 结果发现，冷却速率对凝固过程中的微观结构起着非常重要的作用. 在以1.0×10¹⁴，1.0×10¹³，1.0×10¹²K/s的速率冷却时，系统形成以与1311，1301键型相关的菱面体结构为主，夹杂着立方体、六角密集等其他团簇结构所构成的非晶态结构；在以1.0×10¹¹K/s的速率冷却时，系统明显发生结晶，其结晶转变温度T_c约为198K，且冷却速率越慢，结晶转变温度T_c越高，形成以与1421键型相关的斜方晶体(经可视化分析确认)为主要构型的晶态结构. 这将为研究液态金属的结晶转变过程提供一种新方法. 关键词： 液态金属Ga 凝固过程 微结构转变 分子动力学模拟     

晶体相场方法研究二维六角相向正方相结构转变

应用双模PFC模型,计算二维PFC相图,模拟二维六角晶格向正方晶格的结构转变过程, 观察新相(二维正方相)的形核、长大特点,以及相结构转变的动力学特征. 结果表明:六角结构相向正方结构相的转变,正方相最易在六角相晶界处, 尤其是在三晶粒的交汇处首先生成正方相的晶核,之后是正方相逐渐通过吞噬六角相的边缘, 向六角相内部推进,并不断长大.对于结构转变生成的正方相晶粒,其晶粒取向几乎是随机的, 与原先六角相晶粒取向角没有明显的关系.正方相转变的面积分数随时间变化的动力学曲线 呈现典型的"S"形.由Avrami曲线可将相变曲线看成由两阶段组成. 计算模拟得到的Avrami曲线的第二阶段直线斜率K的范围在2.0和3.0之间, 与JMAK理论的指数n相符合. 关键词： 结构转变 晶体相场 相图 晶粒取向     

Thermal phase stability of rhombohedral boron nitride

Abstract

Thermal phase stability of rhombohedra] boron nitride has been studied between 0 and 8 GPa from 300 to 2700 K. Analysis of the data obtained points to the decisive role of kinetic factors in the rBN phase transformations, the structure and dispersity of the samples under study being of great importance. rBN phase transformations in the cBN thermodynamic stability region of the equilibrium p,T phase diagram for boron nitride occur according to Ostwald stepwise principle by the rBN→hBN→(wBN)→cBN scheme.     

Diffusion-stress coupling in liquid phase during rapid solidification of binary mixtures

An analytical model has been developed to describe the diffusion-viscous stress coupling in the liquid phase during rapid solidification of binary mixtures. The model starts with a set of evolution equations for diffusion flux and viscous pressure tensor, based on extended irreversible thermodynamics. It has been demonstrated that the diffusion-stress coupling leads to non-Fickian diffusion effects in the liquid phase. With only diffusive dynamics, the model results in the nonlocal diffusion equations of parabolic type, which imply the transition to complete solute trapping only asymptotically at an infinite interface velocity. With the wavelike dynamics, the model leads to the nonlocal diffusion equations of hyperbolic type and describes the transition to complete solute trapping and diffusionless solidification at a finite interface velocity in accordance with experimental data and molecular dynamic simulation.     

Diffusionless γ⇄α phase transition in polycrystalline and single-crystal cerium

The cerium γ?α transition was investigated using high-pressure, high-temperature angle-dispersive x-ray diffraction measurements on both poly- and single-crystalline samples, explicitly addressing symmetry change and transformation paths. The isomorphic hypothesis of the transition is confirmed, with a transition line ending at a solid-solid critical point. The critical exponent is determined, showing a universal behavior that can be pictured as a liquid-gas transition. We further report an isomorphic transition between two single crystals (with more than 14% of volume difference), an unparalleled observation in solid-state matter interpreted in terms of dislocation-induced diffusionless first-order phase transformation.     

Observation of cation reordering during the olivine-spinel transition in fayalite by in situ synchrotron X-ray diffraction at high pressure and temperature

The olivine-spinel phase transition in fayalite at high pressure and temperature has been studied using time-resolved x-ray diffraction. Structure refinements show a delay of cation reordering relative to anions during the phase transformation and an increase in the cell volume while the cations reorder into their sites. A significant stress drop in the sample is observed. This experiment, for the first time, quantitatively demonstrates a pseudomartensitic transformation: a diffusionless anion sublattice transition coupled with short-range diffusional cation reordering.     

Analytical description of shape transition in nuclear alternating parity bands

The angular momentum dependencies of parity splitting and electric dipole transitions in the alternating parity bands of heavy nuclei have been analyzed. It is shown that these dependencies can be treated in a universal manner with a single critical angular momentum parameter, which characterizes phase transition from octupole vibrations to the stable octupole deformation. Using the simple but useful model of axially-symmetric reflectionasymmetric mode, the analytical expressions for parity splitting and electric dipole transitional moment have been obtained. The findings are in good agreement with the experimental data for various isotopes of Ra, Th, U, and Pu.     

Molecular Dynamics Simulation of Icosahedral Transformations in Solid Cu-Co Clusters

We study the icosahedral transformations of solid Cu Co clusters with different initial configurations by using molecular dynamics with the embedded atom method. It is found that the formation of symmetric icosahedral cluster is strongly related to the atomic number and initial configuration. The transformation originates from the surface into the interior of the cluster and is a structural change which is rapid and diffusionless. The icosahedral clusters with any composition and configuration, such as core-shell or three-shell duster, can be prepared by the means of solid-solid phase transition in bimetallic clusters.     

Molecular dynamics simulation of diffusionless phase transformation in a quenched NiAl alloy model

Interatomic potentials have great importance in the analysis and calculations of some parameters in atomic scale. These calculations are realised by the computer simulation techniques. In the present study, a molecular dynamics (MD) simulation method which allows the system to vary in shape and size was used for the investigation of diffusionless phase transformation in Ni–37.5 at.%Al alloy model which exhibits shape memory effect in this composition. Interatomic forces were determined by the gradient of Lennard-Jones potential function, and the potential parameters were optimised by the MD simulations. Optimisation was done corresponding to the crystal lattice properties and melting point. The crystallographic properties of the alloy were investigated in high temperature phase (B2-type super-lattice) field, and diffusionless phase transformation was carried out by means of a rapid cooling method. Also, lattice faults were observed in the crystal structure after the transformation.     

Structural, elastic, phonon and electronic properties of a MnPd alloy

The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first-principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L10 (AFM-L10) phase through the intermediate paramagnetic L10 (PM-L10 ) phase has been explored theoretically. The obtained negative shear modulus C′= (C11-C12)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 →AFM-L10 transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.     

Influence of tensile deformation on the crystalline organization of ethylene copolymers

The influence of tensile deformation on the crystalline properties of ethylene copolymers (ethylene-vinyl acetate [EVA] copolymers) was investigated by differential scanning calorimetry (DSC). The consequence of drawing on the mobility of the amorphous phase also was investigated through the study of the glass transition temperature. The results indicate that more disorganized crystals, melting at a lower temperature, are present after the tensile deformation, reducing the mobility of the amorphous chains, as shown by an increase of the glass transition temperature. For the lowest molecular weight copolymer. less crystalline changes are observed after the tensile test, probably due to the fact that no stiffening appears during the drawing.     

铁冲击相变的晶向效应

采用基于火炮加载的三样品精细波剖面对比测量,研究了晶向效应对铁弹-塑性转变及体心立方结构(bcc,α相)至六角密排结构(hcp,ε相)相变特性的影响.观测到单晶铁异常的弹-塑性转变行为,这与基于位错密度描述的黏塑性本构模型计算结果相符,对应的Hugoniot弹性极限δ_(HEL)均大于6 GPa,且具有晶向相关性,即δ(111)/(HEL)δ(110)/(HEL)δ(100)/(HEL);系统获取了相变起始压力P_(PT)晶向相关性的实验数据,[100],[110]和[111]晶向的PPT实测值分别为13.89±0.57 GPa,14.53±0.53 GPa,16.05±0.67 GPa,其变化规律与非平衡分子动力学计算结果相符.上述结果揭示出冲击压缩下单晶铁存在塑性与相变微观机理的强耦合,为完善用于冲击实验描述的相场动力学模型提供了重要的实验支撑.