Unified study of lattice dynamics of NiO

A unified study of lattice dynamics of paramagnetic NiO has been studied by correcting the basic equations of the three-body force shell model for the valency of the cations and anions. The shell charge and core charge parameters are also modified. This approach explains the complete lattice dynamics of NiO successfully only when both the ions are taken to be polarizable. There is good scope for fresh determination of positive ion polarizability and Debye temperature variation.     

Interface structure of Ni nanoparticles on MgO (1 0 0): A combined HRTEM and molecular dynamic study

Ni clusters with an average size of 4 nm, supported on MgO micro-cubes were studied by high resolution electron microscopy (HRTEM) and image simulations by the multislice technique. Regular defects were evidenced in the metal clusters at the interface. Molecular dynamic calculations of a 4 nm cluster indicates the same type of defects.     

Al2O3:Fe3+体系晶格局域结构的EPR理论研究

本文通过分析Al2O3∶Fe3+体系中Fe3+离子的EPR谱,研究Fe3+的局域晶体结构结果表明Al2O3∶Fe3+的局域结构存在各向异性膨胀.用拟合EPR谱的低对称参量D和(a-F)实验值的方法,求得两个三棱锥的棱与C3轴的夹角分别为θ1=46.54°和θ2=61.26°,相对于原Al2O3结构的畸变角分别是Δθ1=-1.1°±0.1°,Δθ2=-1.8°.两畸变角同时均小于0说明Al2O3∶Fe3+体系中含Fe3+离子的晶格主要产生沿C3轴的伸长畸变.     

Computer simulation study of a two-dimensional dipolar lattice

Summary The present work reports Monte Carlo calculations on a classical square lattice, consisting of purely dipolar plane rotators with identical dipole moments. Dipolar interactions are known not be essential for nematic ordering, but they can play a significant role in some specific cases; along the lines of the lattice model approximation already used in simulation work on liquid crystals, our system can be considered as an extreme case of nematogenic potential model. The system possesses an antiferroelectric ground state and, at higher temperature, it undergoes a transition to an orientationally disordered phase; comparison with the mean-field treatment of the transition is also reported. The structural properties were investigated by calculating orientational correlation functions, and found to exhibit some qualitative differences with respect to other potential models previously investigated for nematics. Simulation results indicate a close qualitative similarity with a three-dimensional analogue investigated in our previous work.

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Riassunto Il presente lavoro riporta calcoli Monte Carlo per un reticolo classico quadrato, costituito da rotatori piani puramente dipolari, con identici momenti. è noto che le interazioni dipolari non sono essenziali per l'ordinamento nematico, ma esse possono avere un ruolo significativo in alcuni casi specifici; lungo le linee dell'approssimazione a modello reticolare già applicata in lavori di simulazione per cristalli liquidi, il nostro sistema può pertanto venire considerato come un caso estremo di modello di potenziale nematogenico. Il sistema possiede stato fondamentale antiferroelettrico ed, a temperatura piú elevata, transisce ad una fase orientazionalmente disordinata; si riportano per confronto i risultati della trattazione a campo medio per tale transizione. Le proprietà strutturali furono investigate calcolando funzioni di correlazione orientazionale, e si è trovato che esse mostrano qualche differenza qualitativa rispetto ad altri modelli di potenziale previamente studiati per nematici. I risultati di simulazione indicano una stretta somiglianza qualitativa con un analogo tridimensionale investigato in nostri precedenti lavori.

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Резюме В этой работе предлагаются вычисления по методу Монте-Карло для классической квадратичной решетки, состоящей нз чнсто дипольных плоских ротаторов с тождественными дипольными моментами. Известно, что дипольные взаимодействия не являются существенными для нематического упорядочения, но они могут играть существенную роль в некоторых специфических случаях: в частности, в приближении модельной решетки, уже использованном при моделировании на жидких кристаллах, наша система может рассматриваться как предельный случай модели немтическочо потенциала. Рассмотренная система обладает антиферромагнитным основным состоянием и при высоких температурах она претерпевает переход в ориентационно разупорядоченную фазу; также проводится сравнение с рассмотрением этого перехода с помощью среднего поля. Исследуются структурные свойства, вычисляя ориентационные корреляционные функции. Обнаружено существование некоторых качественных различий по сравнению с моделями потенциалов, ранее использованных для нематиков. Результаты моделирования обнаруживают качественное подобие с трехмерным аналогом, исследованным в нашей предыдущей работе.

     

Relation between martensitic transformation temperature range and lattice distortion ratio of NiMnGaCoCu Heusler alloys

In order to study the relation between martensitic transformation temperature range AT （where AT is the difference between martensitic transformation start and finish temperature） and lattice distortion ratio （c/a） of martensitic transforma~ tion, a series of Ni46Mnz8_xGa22Co4Cux （x = 2-5） Heusler alloys is prepared by arc melting method. The vibration sample magnetometer （VSM） experiment results show that AT increases when x 〉 4 and decreases when x 〈 4 with x increasing, and the minimal AT （about 1 K） is found at x = 4. Ambient X-ray diffraction （XRD） results show that AT is proportional to c/a for non-modulated Ni46Mn28_xGa22Co4Cux （x = 2-5） martensites. The relation between AT and c/a is in agreement with the analysis result obtained from crystal lattice mismatch model. About 1000-ppm strain is found for the sample at x = 4 when heating temperature increases from 323 K to 324 K. These properties, which allow a modulation of AT and temperature-induced strain during martensitic transformation, suggest Ni46Mn24Ga22Co4Cu4 can be a promising actuator and sensor.     

Computer simulation study of a simple cubic dipolar lattice

Summary The present work reports Monte Carlo calculations on a classical simple cubic lattice, consisting of point dipoles with identical dipole moments. Dipolar interactions are known not to be essential for nematic ordering, but they can play a significant role in some specific cases; along the lines of the lattice model approximation already used in simulation work on liquid crystals, our system can thus be considered as an extreme case of nematogenic potential model. The system possesses an antiferroelectric ground state and, at higher temperature, it undergoes a transition to an orientationally disordered phase; comparison with mean-field and spherical-model treatments of the transition is also reported. The structural properties were investigated by calculating orientational correlation functions and found to exhibit some qualitative differences with respect to other potential models previously investigated for nematics.

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Riassunto Il presente lavoro riporta calcoli Monte Carlo per un reticolo classico cubico semplice, costituito da dipoli puntiformi con identico momento dipolare. è noto che le interazioni dipolari non sono essenziali per l’ordinamento nematico, ma esse possono avere un ruolo significantivo in alcuni casi specifici; lungo le linee dell’approssimazione a modello reticolare già applicata in lavori di simulazione per cristalli liquidi, il nostro sistema può pertanto essere considerato come un caso estremo di modello di potenziale nematogenico. Il sistema possiede stato fondamentale antiferroelectrico ed, a temperature piú elevata, transisce ad una fase orientazionalmente disordinata; sono riportati per confronto i risultati delle trattazioni a campo medio, ed a modello sferico per tale transizione. Le proprietà strutturali furono investigate calcolando funzioni di correlazione orientazionale, e si è trovato che esse mostrano qualche differenza qualitativa rispetto ad altri modelli di potenziale previamente studiati per nematici.

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Резюме В работе предлагается моделирование по методу Монте-Карло классической простой кубической решетки, образованной точечными диполями с тождественными дипольными моментами. Известно, что дипольные взаимодействия не являются существенными для нематическояо упорядочения, но они игроют существенную роль в некоторых специфических случаях. Рассматриваемая система обладает антиферроэлектрическим основным состоянием и, при высокой темлературе, претерпевает переход в ориентационно упорядоченную фазу. Проводится сравнение с приближ=yeнием среднего поля и рассмотрением в рамках сферической модели этого перехода. Псследуутся структурные свойства, посредством вычисления ориентационных корреляционных функций. Обнаружены нектторые ксчественные различия по сравнению с другими потенциалыми моделями, ранее рассмотренными для описания нематики.

     

Pr掺杂DyFeO3体系的自旋重取向相变、晶格畸变与Raman光谱研究

利用固相反应法制备了Dy_1-xPr_xFeO₃系列化合物. X射线粉末衍射晶体结构分析表明, 随着Pr掺杂量x的增加, 样品晶胞体积逐渐增大, 晶格畸变减弱. Raman光谱测量表明稀土离子有效质量[m_eff=xm_Pr+(1-x)m_Dy] 与晶格结构的变化共同导致该体系Raman光谱的变化. 随Pr掺杂量的增加, 波数小于200 cm^-1的振动模式基本保持不变, 而波数大于200 cm^-1的振动模式(除420 cm^-1处的B_3u模式外)向低频移动. 磁测量结果表明, 由Dzyaloshinsky-Moriya 相互作用导致的宏观磁性随Pr掺杂量增加逐渐减弱. 稀土离子与铁离子磁晶格的耦合作用以及晶格结构畸变的变化共同导致该体系自旋重取向相变温度在一定的掺杂量 (x=0.3)前后先升高后降低. 关键词： 稀土铁氧体 自旋重取向 晶体结构 Raman光谱     

Rigid interfaces for lattice models at low temperatures

Lattice models (on a hypercubic lattice of dimension larger than or equal to three) with spins attaining a finite number of values and finite-range interactions at low temperatures are considered. The existence of rigid interfaces as well as of surface tension under appropriate conditions is proven and the properties of corresponding Gibbs states are investigated.     

Effects of anharmonic lattice distortion on orbital and magnetic orderings in KCuF3

Lattice, magnetic and orbital structures in KCuF3 are self-consistently determined by our cluster self-consistent field approach based on a spin-orbital-lattice Hamiltonian. Two stable structures are obtained and found to be degenerate, which confirms the presence of the coexistent phases observed experimentally. We clearly show that due to the inherent frustration, the ground state of the system only with the superexchange interaction is degenerate; while the Jahn-Teller distortion, especially the anharmonic effect, stabilizes the orbital ordered phase at about 23% in the x2-y2 orbit and at 77% in the 3z2-r2 orbit. Meanwhile the magnetic moment of Cu is considerably reduced to 0.56μB, and magnetic coupling strengths are highly anisotropic, Jz/Jxy ≈ 18. These results are in good agreement with the experiments, implying that the anharmonic Jahn-Teller effect plays an essential role in stabilising the orbital ordered ground state of KCuF3.     

Entropic and conformational study of isolated double-tethered chains by three-dimensional lattice simulations

Double-tethered polymers are a kind of linear polymer with a peculiar topological constraint; that is, both of its end-points are attached to a plane which the polymer segments cannot penetrate. The effects of the constraint on the polymer's configurational and entropic properties were investigated by means of a three-dimensional lattice simulation that combined a previously proposed idea with a very efficient chain generation algorithm. In particular, the value of a topology-dependent critical exponent was estimated for the double-tethered configurations. This data is the first report on isolated and double-tethered chains. Also, two optional types of tethered-polymer were investigated as asymptotes of the double- and single-tethered configurations.     

图像显示系统几何畸变的测量及校正

为了保证图像显示系统能够产生120°的大视场,在系统中使用了超广角耦合物镜,这样就不可避免地存在几何畸变。提出了一种基于点物成像原理,并采用数码相机和精密单轴转台进行畸变测量的方法,介绍了测量原理和测量过程,根据测量后得到的畸变规律,采用数字图像处理的方法对几何畸变进行了校正。校正后,图像显示系统的畸变小于0.4%,完全能够满足导弹景象匹配系统定位误差及定位概率的检测要求。     

Charged surfaces and the analyticity properties of the string tension in lattice gauge theories

A method to prove the fact that the string tension in strongly coupled lattice gauge theories is of the form =–log +, where is an analytic function of the inverse coupling =1/g², is presented. Its relation to random surface methods, in particular to the work of Debrushin and Holický, Kotecký, and Zahradník, is discussed.This paper is based on a talk presented at the conference on Statistical Mechanics of Phase Transitions—Mathematical and Physical Aspects, Trebon, September 1–6, 1986.     

平面物体在曲面状态下扫描仪图像的校正实验

平面物体在曲面状态下经扫描仪扫描后,其图像将发生复杂的畸变。提出了用椭圆柱面加平面模型来描述实际扭曲的情况。基于二元曲面模型的投影畸变和成像畸变数字校正理论,推导了具体的畸变校正公式,并给出了确定成像畸变系数的实用方法。实验结果表明,经校正后投影畸变能够从最大的56%降低到2 5%;成像畸变能够从最大的8 4%降低到0 3%;投影畸变和成像畸变的组合畸变能够从最大的70%降低到3 1%。图像灰度直方图标准偏差的误差可从491%降低到6 5%。     

Effect of non-metallic X(X=F,N, S) and Cr co-doping on properties of BiFeO3: A first-principles study

In this study, the structural, magnetic, electric and optical properties in X (X=F, N, S) and Cr co-doped BiFeO₃ (BFO) are calculated using the density functional theory. For Cr–X co-doping case, the structure of BFO undergo a phase transition from monoclinic to triclinic structure accompanying net magnetic moments of 5.92 μB, 6.04 μB and 7.80 μB, for Cr–F co-doping, Cr–N co-doping and Cr–S co-doping, respectively. The underlying physical mechanisms are the lattice distortions tunned by doping. The decreased Fe–O–Fe bond angles and Fe–O bond lengths will bring weak antiferromagnetism superexchange interaction. In addition, the band gaps of Cr–X co-doping cases are decreased from 2.20 eV (BFO bulk) to 1.31 eV and 1.80 eV for Cr–F co-doping and Cr–S co-doping, respectively, which are well for photovoltaic applications according to the well-known Shockley-Queisser criterion, suggesting a possible great improvement optical properties in Cr–X co-doped samples.     

平面物体在曲面状态下扫描仪图像的校正理论

平面物体在曲面状态下经扫描仪扫描后,其图像将发生复杂的畸变。提出将其分类为灰度畸变、投影畸变和成像畸变。通过理论分析,提出了在二元曲面模型下对投影畸变和成像畸变进行数字校正的方法,给出了对灰度畸变进行数字校正的实用方法。     

WChPT analysis of twisted mass lattice data

We perform a Wilson Chiral Perturbation Theory (WChPT) analysis of quenched twisted mass lattice data. The data were generated by two independent groups with three different choices for the critical mass. For one choice, the so-called pion mass definition, one observes a strong curvature for small quark masses in various mesonic observables (“bending phenomenon”). Performing a combined fit to the next-to-leading (NLO) expressions, we find that WChPT describes the data very well and the fits provide very reasonable values for the low-energy parameters.     

提高广角成像系统几何畸变数字校正精度的方法

光学成像系统非线性几何畸变的高精度数字校正仍然是一个未能很好解决的问题。其中 ,衡量畸变程度的参数难以精确测量是最重要的原因之一。在以径向几何畸变为主的非线性几何畸变模型中 ,通过对影响畸变参数测量精度的各种因素的分析 ,提出了提高畸变参数测量精度的方法。详细介绍了通过计算机自动测量畸变参数的算法 ,并给出了实现数字校正的算法。实验表明 ,能够比较精确地测出实现畸变校正所需的各参数。应用到不规则平面物体面积的测量中 ,获得了很好的效果     

Factorization symmetry in the lattice Boltzmann method

A non-perturbative algebraic theory of the lattice Boltzmann method is developed based on the symmetry of a product. It involves three steps: (i) Derivation of admissible lattices in one spatial dimension through a matching condition which imposes restricted extension of higher-order Gaussian moments, (ii) A special quasi-equilibrium distribution function found analytically in closed form on the product-lattice in two and three spatial dimensions, and which proves the factorization of quasi-equilibrium moments, and (iii) An algebraic method of pruning based on a one-into-one relation between groups of discrete velocities and moments. Two routes of constructing lattice Boltzmann equilibria are distinguished. The present theory includes previously known limiting and special cases of lattices, and enables automated derivation of lattice Boltzmann models from two-dimensional tables, by finding the roots of one polynomial and solving a few linear systems.