β-MnO2高压相的从头计算模拟

 基于密度泛函理论（DFT），用完全势能线性缀加平面波方法（FPLAPW）计算模拟了MnO₂的同质多相变体（金红石型结构、CaCl₂型结构、黄铁矿型结构），通过计算，预测了β-MnO₂在5 GPa时从金红石型结构转变为CaCl₂型结构，在20 GPa时进一步转变为黄铁矿型结构。另外，还总结和比较了几种金红石型结构二氧化物的压致相变特点，得出第Ⅳ主族元素的金红石型结构氧化物有很好的规律性，发生的相变序列基本一致；并随着金属阳离子半径的增大，发生相变的压力值也相应地递减，各氧化物的体积模量值相应地减小。     

硬X射线磁圆二色实验方法的建立

在北京同步辐射装置(BSRF)1W1B光束线和XAFS实验站上国内首次建立了硬X射线波段的磁圆二色实验(XMCD)方法. 以单晶金刚石作为相位延迟片, 在透射劳埃(Laue)模式下, 利用衍射双折射效应, 将入射的单色线偏振光转变为相应的左旋和右旋圆偏振光, 测量磁化样品对左旋和右旋圆偏振光吸收的差异, 获得了XMCD信号. 本实验使用透射方法测量了Pt-Fe合金Pt L_2,3边的XMCD, 获得了XMCD信号. XMCD实验方法的建立, 为研究磁性材料尤其是磁性薄膜材料的电子结构和磁结构提供了实验基础.     

A dynamical test of phase transition order: New things in old places or old wine in new bottles

We first discuss nonlinear aspects of phase transition theory applied to a particular liquid crystal phase transition. A simple derivation is given to show how two coupled Goldstone modes (one appearing as gauge fluctuations of the ordered phase) can force a phase transition, against all expectations, to take place discontinuously (theory of Halperin, Lubensky, and Ma)-but the discontinuity may be immeasurably small. Then, we describe a new dynamical test of phase transition order, developed by Cladiset al., that turns out to be more sensitive than x-ray diffraction and adiabatic calorimetry. Quantitative data found by this new method are in excellent agreement with the measurements of adiabatic calorimetry and x-ray diffraction as well as expectations implicit in the predictions of HLM.This is the text of an after-banquet talk given at the CNLS Workshop on the Dynamics of Concentrated Systems.     

顽火辉石的高温高压同步辐射研究

 采用同步辐射能量色散X射线衍射技术、激光加热技术和金刚石对顶砧（DAC）高压装置，在温度为2 000 K和压力为23 GPa的范围内，对采自地幔二辉橄榄岩中的顽火斜方辉石，进行了原位的高温高压能量色散X射线衍射（EDXRD）测量。实验结果表明：当压力为15.3 GPa、温度为1 600 K时（相当于地球内部410 km处的地震波不连续界面的温压环境），顽火斜方辉石转变为橄榄石的β相——瓦兹利石（Wadsleyite）相；继续加温加压至2 000 K、23 GPa时（相当于地球内部670 km处的地震波不连续界面的温压环境），顽火斜方辉石相变为钛铁矿（Ilmenite）结构和钙钛矿（Perovskite）结构的混和相。实验结果进一步证明，在地幔中存在的两个地震波不连续界面是由橄榄石、顽火斜方辉石等矿物的相变引起的。     

一类相空间中的准几率分布函数系

定义了一类相空间中的准几率分布函数系，这个准几率分布函数系直接建立在具有更加广泛意义的量子相空间Schr?dinger方程解的基础之上，其中定义_α=αp-i?q和_α=(1-α)q+i?p.发现了两个有趣的关系.(1)建立的量子相空间Schr?dinger方程的解实际上是对函数φ(λ)exp［i(1-α)qp］做窗口Fourier变换.(2)这个窗口函数g(λ)起着选择窗口形式的作用，而且不同的窗口对应着不同的分布函数.当g(λ)是一个代表Gauss窗的Gauss函数的时候，准几率分布函数就是一个类似于Husimi的分布函数f^HL_α(q,p)；当g(λ)是一个表示椭圆的复函数时，准几率分布函数就是一个椭圆分布函数f^E_α(q,p)；再在g(λ)为复函数的基础上附加α=0，就可得到标准序分布函数f^S(q,p)、反标准序分布函数f^AS(q,p)和Wigner分布函数f^W(q,p)，此时g(λ)表示高度为1/12π?而长度为λ的矩形窗. 关键词： 窗口Fourier变换 相空间 Wigner分布函数     

Non-universal critical behaviour of heteronuclear dimers on a square lattice––A Monte Carlo study

Monte Carlo simulation within the grand canonical ensemble, the histogram reweighting technique, and finite size scaling analysis are used to explore the phase behaviour of heteronuclear dimers, composed of A and B type atoms, on a square lattice. We have found that for the models with attractive BB and AB nearest-neighbour energy, u_BB=u_AB=−1, and for non-repulsive energy between AA nearest-neighbour sites, u_AA<0, the system belongs to the universality class of the two-dimensional Ising model. However, when u_AA>0, the system exhibits a non-universal critical behaviour. We have evaluated the dependences of the critical point characteristics on the value of u_AA.     

Ground-state properties of LiV2O4 and Li1-xZnx(V1-yTiy)2O4

We present susceptibility, microwave resistivity, NMR and heat-capacity results for Li_1-xZn_x(V_1-yTi_y)₂O₄ with 0 ? x ? 0.3 and 0 ? y ? 0.3. For all doping levels the susceptibility curves can be fitted with a Curie-Weiss law. The paramagnetic Curie-Weiss temperatures remain negative with an average value close to that of the pure compound Θ≈ - 36 K. Spin-glass anomalies are observed in the susceptibility, heat-capacity and NMR measurements for both type of dopants. From the temperature dependence of the spin-lattice relaxation rate we found critical-dynamic behavior in the Zn doped compounds at the freezing temperatures. For the Ti-doped samples two successive freezing transitions into disordered low-temperature states can be detected. The temperature dependence of the heat capacity for Zn-doped compounds does not resemble that of canonical spin glasses and only a small fraction of the total vanadium entropy is frozen at the spin-glass transitions. For pure LiV₂O₄ the spin-glass transition is completely suppressed. The temperature dependence of the heat capacity for LiV₂O₄ can be described using a nuclear Schottky contribution and the non-Fermi liquid model, appropriate for a system close to a spin-glass quantum critical point. Finally an ( x / y , T )-phase diagram for the low-doping regime is presented. Received 16 March 2001 and Received in final form 30 October 2001     

Ferromagnetic Zr1−xMnxCo2 laves phase compounds

Structure and magnetic properties of the Zr_1−xMn_xCo_2+δ alloys were studied for 0 x <0.7, δ=0, 0.45. The cubic C15 Laves phase structure shows Mn solubility up to x≈0.4. The other Laves phase with the hexagonal C36 structure found for x0.5 apparently has a small region of Mn solubility in the vicinity of Zr_0.4Mn_0.6Co₂. Though the parent Mn-free compounds are known to be paramagnetic, the Mn-substituted alloys show ferromagnetic behavior with the Curie temperatures up to 625 K and the room-temperature saturation magnetization of about 100 emu/g. The onset of ferromagnetism with the Mn substitution for Zr may be caused by polarization of itinerant 3d electrons, like it was earlier supposed for the off-stoichiometric ZrCo_2+δ. The universal composition dependencies of the intrinsic magnetic properties for different δ can be obtained, if plotted against the amount of zirconium atoms missing in its sublattice. The room-temperature anisotropy with the noticeable anisotropy field of 24 kOe and the 1 1 0 easy magnetization direction laying in a basal plane was found in the hexagonal Zr_0.5Mn_0.5Co₂.     

Ergodic properties and thermodynamic behavior of elementary reversible cellular automata. I. Basic properties

This is the first part of a series devoted to the study of thermodynamic behavior of large dynamical systems with the use of a family of fully-discrete and conservative models named elementary reversible cellular automata (ERCAs). In this paper, basic properties such as conservation laws and phase space structure are investigated in preparation for the later studies. ERCAs are a family of one-dimensional reversible cellular automata having two Boolean variables on each site. Reflection and Boolean conjugation symmetries divide them into 88 equivalence classes. For each rule, additive conserved quantities written in a certain form are regarded as a kind of energy, if they exist. By the aid of the discreteness of the variables, every ERCA satisfies the Liouville theorem or the preservation of phase space volume. Thus, if an energy exists in the above sense, statistical mechanics of the model can formally be constructed. If a locally defined quantity is conserved, however, it prevents the realization of statistical mechanics. The existence of such a quantity is examined for each class and a number of rules which have at least one energy but no local conservation laws are selected as hopeful candidates for the realization of thermodynamic behavior. In addition, the phase space structure of ERCAs is analyzed by enumerating cycles exactly in the phase space for systems of comparatively small sizes. As a result, it is revealed that a finite ERCA is not ergodic, that is, a large number of orbits coexist on an energy surface. It is argued that this fact does not necessarily mean the failure of thermodynamic behavior on the basis of an analogy with the ergodic nature of infinite systems.     

在高密度下核物质的色超导性

建立了相变热力学理论和场论的关系. 强调在量子场论中必须引进序参量场， 则相变的讨论就类似于Goldstone bosons 的产生. 如果只讨论一级相变， Goldstone bosons场就足够了; 如果要讨论二级相变， 则必须讨论一系列的场， 这些场构成一个对称群的表示. 另外, 也将这一思想用到色超导中. In this paper we built a relation between the thermodynamical theory of the phase transition and field theory. We emphasized that in the quantum field theory we have to introduce the order parameter fields. Then the discussion of the phase transition is closed to the creation of the Goldstone bosons. If we only discuss the first order transition, the Goldstone bosons fields are sufficient. If we want to discuss the second order transition, we have to discuss a set of fields that constructs a representation of a symmetry group. We also apply this concept to color superconductivity.