Ab initio study of anharmonicity in high pressure Cmca-4 metallic hydrogen

Hydrogen is the only atom for which the Schr odinger equation is solvable. Consisting only of a proton and an electron, hydrogen is the lightest element and, nevertheless, is far from being simple. Under ambient conditions, it forms diatomic molecules H2 in gas phase, but di erent temperature and pressures lead to a complex phase diagram, which is not completely known yet. Solid hydrogen was rst documented in 1899 [1] and was found to be isolating. At higher pressures, however, hydrogen can be metallized. In 1935 Wigner and Huntington predicted that the metallization pressure would be 25 GPa [2], where molecules would disociate to form a monoatomic metal, as alkali metals that lie below hydrogen in the periodic table. The prediction of the metallization pressure turned out to be wrong: metallic hydrogen has not been found yet, even under a pressure as high as 320 GPa. Nevertheless, extrapolations based on optical measurements suggest that a metallic phase may be attained at 450 GPa [3]. The interest of material scientist in metallic hydrogen can be attributed, at least to a great extent, to Ashcroft, who in 1968 suggested that such a system could be a hightemperature superconductor [4]. The temperature at which this material would exhibit a transition from a superconducting to a non-superconducting state (Tc) was estimated to be around room temperature. The implications of such a statement are very interesting in the eld of astrophysics: in planets that contain a big quantity of hydrogen and whose temperature is below Tc, superconducting hydrogen may be found, specially at the center, where the gravitational pressure is high. This might be the case of Jupiter, whose proportion of hydrogen is about 90%. There are also speculations suggesting that the high magnetic eld of Jupiter is due to persistent currents related to the superconducting phase [5]. Metallization and superconductivity of hydrogen has puzzled scientists for decades, and the community is trying to answer several questions. For instance, what is the structure of hydrogen at very high pressures? Or a more general one: what is the maximum Tc a phonon-mediated superconductor can have [6]? A great experimental e ort has been carried out pursuing metallic hydrogen and trying to answer the questions above; however, the characterization of solid phases of hydrogen is a hard task. Achieving the high pressures needed to get the sought phases requires advanced technologies. Diamond anvil cells (DAC) are commonly used devices. These devices consist of two diamonds with a tip of small area; for this reason, when a force is applied, the pressure exerted is very big. This pressure is uniaxial, but it can be turned into hydrostatic pressure using transmitting media. Nowadays, this method makes it possible to reach pressures higher than 300 GPa, but even at this pressure hydrogen does not show metallic properties. A recently developed technique that is an improvement of DAC can reach pressures as high as 600 GPa [7], so it is a promising step forward in high pressure physics. Another drawback is that the electronic density of the structures is so low that X-ray di raction patterns have low resolution. For these reasons, ab initio studies are an important source of knowledge in this eld, within their limitations. When treating hydrogen, there are many subtleties in the calculations: as the atoms are so light, the ions forming the crystalline lattice have signi cant displacements even when temperatures are very low, and even at T=0 K, due to Heisenberg's uncertainty principle. Thus, the energy corresponding to this zero-point (ZP) motion is signi cant and has to be included in an accurate determination of the most stable phase. This has been done including ZP vibrational energies within the harmonic approximation for a range of pressures and at T=0 K, giving rise to a series of structures that are stable in their respective pressure ranges [8]. Very recently, a treatment of the phases of hydrogen that includes anharmonicity in ZP energies has suggested that relative stability of the phases may change with respect to the calculations within the harmonic approximation [9]. Many of the proposed structures for solid hydrogen have been investigated. Particularly, the Cmca-4 structure, which was found to be the stable one from 385-490 GPa [8], is metallic. Calculations for this structure, within the harmonic approximation for the ionic motion, predict a Tc up to 242 K at 450 GPa [10]. Nonetheless, due to the big ionic displacements, the harmonic approximation may not su ce to describe correctly the system. The aim of this work is to apply a recently developed method to treat anharmonicity, the stochastic self-consistent harmonic approximation (SSCHA) [11], to Cmca-4 metallic hydrogen. This way, we will be able to study the e ects of anharmonicity in the phonon spectrum and to try to understand the changes it may provoque in the value of Tc. The work is structured as follows. First we present the theoretical basis of the calculations: Density Functional Theory (DFT) for the electronic calculations, phonons in the harmonic approximation and the SSCHA. Then we apply these methods to Cmca-4 hydrogen and we discuss the results obtained. In the last chapter we draw some conclusions and propose possible future work.

A high accuracy image sensor for sinusoidal phase-modulating interferometry

We proposed a high accuracy image sensor technique for sinusoidal phase-modulating interferometer in the field of the surface profile measurements. It solved the problem of the CCD's pixel offset of the same column under two adjacent rows, eliminated the spectral leakage, and reduced the influence of external interference to the measurement accuracy. We measured the surface profile of a glass plate, and its repeatability precision was less than 8 nm and its relative error was 1.15 %. The results show that it can be used to measure surface profile with high accuracy and strong anti-interference ability. (C) 2007 Elsevier GmbH. All rights reserved.

Two- and three-photon absorption in a novel fluorene-based compound

A novel symmetrical charge transfer fluorene-based compound 2,7-bis (4-methoxystyryl)-9, 9-bis (2-ethylhexyl)-9H-fluorene (abbreviated as BMOSF) was synthesized and its nonlinear absorption was investigated using two different laser systems: a 140-fs, 800-nm Ti:sapphire laser operating at 1-kHz repetition rate and a 38-ps, 1064-nm Nd:YAG pulsed laser operating at 10-Hz repetition rate, respectively. Unique nonlinear absorption properties in this new compound were observed that rise from multiphoton absorption. The nonlinear absorption coefficients were measured to be 6.02

Temperature dependence of thermal properties of Ag8In14Sb55Te23 phase-change memory materials

The dependence of thermal properties of Ag8In14Sb55Te23 phase-change memory materials in crystalline and amorphous states on temperature was measured and analyzed. The results show that in the crystalline state, the thermal properties monotonically decrease with the temperature and present obvious crystalline semiconductor characteristics. The heat capacity, thermal diffusivity, and thermal conductivity decrease from 0.35 J/g K, 1.85 mm(2)/s, and 4.0 W/m K at 300 K to 0.025 J/g K, 1.475 mm(2)/s, and 0.25 W/m K at 600 K, respectively. In the amorphous state, while the dependence of thermal properties on temperature does not present significant changes, the materials retain the glass-like thermal characteristics. Within the temperature range from 320 K to 440 K, the heat capacity fluctuates between 0.27 J/g K and 0.075 J/g K, the thermal diffusivity basically maintains at 0.525 mm(2)/s, and the thermal conductivity decreases from 1.02 W/m K at 320 K to 0.2 W/m K at 440 K. Whether in the crystalline or amorphous state, Ag8In14Sb55Te23 are more thermally active than Ge2Sb2Te5, that is, the Ag8In14Sb55Te23 composites bear stronger thermal conduction and diffusion than the Ge2Sb2Te5 phase-change memory materials.

输出高重复频率脉冲列的全固态激光器

报道了利用声光振幅调制锁模的方法，在激光二极管端面抽运Nd：YVO4激光器上获得320MHz高重复频率脉冲列的实验结果。实验采用平一平腔结构，腔长452mm，耦合输出镜透过率为3．6％。所用声光介质为熔融石英晶体，以铌酸锂作换能器，在驱动功率4．5W时，对1064nm波长衍射效率为50，相应的调制深度为0．31。在最佳锁模状态下，激光二极管抽运功率为3．5W，此时激光平均输出功率为15mw。示波器记录脉冲宽度680ps，实测光束质量因子M^2小于1．5。并在实验基础上对激光器工作的稳定性进行了分析，结果表

Double-cladding Yb3+ fiber for free-space optical communication

The experiment result of Nd:YVO4 laser pumped by laser diode that was amplified by double-cladding Yb3+ fiber is reported. Stable mode-locking pulses are obtained at repetition rate of 320 MHz and the output power is 15 mW. When laser power is amplified by Yb3+- doped double-cladding fiber amplifier, its power can get to 600 mW. Based on these, experiment of double-frequency is carried out, and green laser with power of 4 mW is obtained. (c) 2007 Wiley Periodicals, Inc.

Acústica del Acordeón

320 p.

γ-辐照对纯Y2SiO5和Eu^3＋：Y2SiO5晶体光谱性能的影响

研究了γ-辐照前后纯Y2SiO5和Eu^3＋掺杂的Y2SiO5晶体吸收光谱的变化，辐照后，未退火和氢气退火的纯Y2SiO5晶体在260-270nm和320nm波段产生了附加吸收峰，分别是由F心和O^-心的吸收引起的；经过空气退火的纯YSO晶体中，由于消除了氧空位，因此辐照后没有出现色心吸收峰。在Eu^3＋；Y2SiO5晶体中，不但有相同的F心和O心吸收峰，而且还有Eu^2＋离子在300nm和390nm的吸收峰。随着辐照剂量的增加，色心附加吸收峰增强。空气退火能减少Eu^3＋：Y2SiO5晶体中的色心，而氢

Effect of annealing and gamma irradiation on undoped and Eu3+-doped Y2SiO5 single crystals

The absorption spectra of the undoped Y2SiO5 and Eu3+-doped Y2SiO5 crystals grown by the Czochralski technique were compared before and after annealing and, similarly, the unannealed and annealed crystals after gamma-ray irradiation. The absorption bands of Eu2+ ions with peaks at 300 and 390 nm were observed in the as-grown Y2SiO5:Eu3+ crystal. These peaks were more intense in H-2-annealed and irradiated Y2SiO5:Eu3+ crystals. The additional absorption peaks at 260 and 320-330 nm which were attributed to F color centers and O- hole centers were observed in irradiated undoped Y2SiO5 and Y2SiO5:Eu3+ crystals, respectively. (c) 2005 Elsevier B.V. All rights reserved.

Yb∶Y_3Al_5O_(12)/Y_3Al_5O_(12)复合晶体的制作和光谱性能

采用热键合技术,制作中运用不同的工艺参量制作出12片Yb∶Y3Al5O12/Y3Al5O12(Yb∶YAG/YAG)复合晶体。利用偏光显微镜对其键合界面进行了观察,研究了样品的透射光谱,从而确定出复合晶体合适的制作工艺。通过透射光谱的形状和透射率来表征复合晶体键合界面的质量。研究表明Yb∶YAG/YAG复合晶体键合质量较好,可实现一体化。

Chuva de sementes: dinâmica de dispersão na presença de uma espécie exótica invasora, Artocarpus heterophyllus Lam. (jaqueira), no Parque Estadual da Ilha Grande, Angra dos Reis, RJ

A chuva de sementes é a dinâmica de dispersão de uma floresta, representando o que chega ao solo por meio dos agentes dispersores. Na comunidade de plantas, as síndromes de dispersão predominantes permitem entender os estádios sucessionais, estrutura e o nível de conservação da vegetação. No Brasil, a jaqueira, Artocarpus heterophyllus, é considerada uma espécie exótica invasora, que foi introduzida no período colonial. Essa invasão biológica pode comprometer a dispersão dos diásporos de espécies nativas pela chuva de sementes, já que a dispersão é influenciada pela distribuição espacial das plantas e pelas barreiras presentes no ambiente. O trabalho teve por objetivo verificar se a jaqueira, por ser uma espécie exótica invasora, influência na composição e abundância da chuva de sementes. O estudo foi realizado em floresta Atlântica, localizada no Parque Estadual da Ilha Grande, RJ. Foram utilizados para a coleta da chuva de semente 16 coletores de 1m de diâmetro, em áreas com (C) e sem (S) jaqueira, totalizando 32 coletores verificados mensalmente durante um ano de coleta. As análises estatísticas realizadas foram ANOVA, Regressão e NMDS, com o objetivo de verificar se a presença da jaqueira estaria influenciando na chuva de sementes quanto a riqueza, composição e abundância. Foram coletadas 320 amostras e contabilizadas 166.376 sementes, sendo encontrados 84 morfoespécies, 29 espécies em 25 famílias e 55 morfoespécies não identificadas. As áreas sem (S) jaqueira apresentaram maior riqueza, menor abundância e maior diversidade. Nas áreas com jaqueira (C) a abundância de sementes nativas apresentou uma relação negativa com a abundância dessa exótica nas parcelas. A composição e a abundância dos diásporos não tiveram uma separação nítida entre as áreas com e sem jaqueiras, como mostrado no NMDS. Porém, quando analisado o primeiro eixo do NMDS com a abundância de jaqueiras, a ordenação das grades mostrou ter uma relação com a abundância de jaqueiras. As principais síndromes de dispersão observadas no trabalho, referente às espécies que foram identificadas, foram à anemocoria e a zoocoria, sendo esta ultima síndrome a mais abundante entre as áreas. Os resultados mostraram que a presença das jaqueiras afeta, negativamente a chuva de sementes no Parque Estadual da Ilha Grande. Uma menor riqueza e abundância de sementes nativas alcançaram o solo nas áreas com jaqueira (C) podendo afetar a sucessão e a dinâmica da floresta.

Newly designed multilayer thin film mirror for dispersion compensation in Ti:sapphire femtosecond lasers

There are two different effects to generate group delay dispersion by multilayer thin film mirrors: chirper effect and Gires-Tournois effect. Both effects are employed to introduce desired dispersion in the designed mirror. Thus the designed mirror provides large dispersion throughout broad waveband. Such mirror can be used for dispersion compensation in Ti:sapphire femtosecond lasers. Most group delay dispersion of a 5-mm Ti:sapphire crystal can be compensated perfectly with only four bounces of the designed mirror.

伦纳德琼斯薄膜材料导热系数的分子动力学研究

提出从微观的角度,借助计算机工具,将薄膜破坏发展的细节展现出来的分子动力学研究的思想。使得实验上难以观察的现象变得形象而便于理解。应用分子动力学理论,使用伦纳德琼斯势函数,采用预校正积分法和虚拟外力约束标定方法,模拟薄膜体系的传热系数受体系的密度、温度的影响,同时结合体系粒子的径向分布函数和长程分布函数分析了相应的系统结构特性。另外,采用不同的模拟尺寸获得了低维材料所特有的“高温尺寸效应”。结果显示,导热系数随密度的增加变大,随温度的上升而变大。这些数据现有测量手段是难以得到的,这类模拟可以为研究提供一些

单晶硅材料的1064nmNd：YAG脉冲激光损伤特性研究

作为微电子和光电子系统中普遍使用的一种结构材料，单晶硅一直是人们研究的焦点。长期以来，人们对其电学性质进行了非常深入细致的研究，却疏于对其抗击强激光辐照特性的研究。随着激光通讯和光电对抗技术的发展，对光学材料的激光破坏特性和加固技术进行研究的需求也显得越来越迫切。本文主要对单晶硅的抗激光损伤特性进行研究，研究了单晶硅材料在1064nmNd：YAG激光自由脉冲输出模式和单脉冲输出模式作用下的损伤特性，通过对两种激光作用下单晶硅损伤形貌的分析，在热效应与热力耦合模型的基础上，对单晶硅的激光损伤机制进行了探索。

Estudo do reparo das lesões induzidas no DNA de Escherichia coli pela radiação ultravioleta C (UVC)

Didaticamente, podemos dividir o espectro da radiação ultravioleta (UV) em três faixas: UVA (400 a 320 nm), UVB (320 a 290 nm) e UVC (290 a 100 nm). Apesar do UVC ou UV-curto ser eficientemente filtrado pela camada de ozônio da Terra e sua atmosfera, este é uma das faixas do espectro de UV mais usadas para explorar as consequências de danos causados ao DNA, já que a letalidade induzida por este agente está relacionada aos danos diretos no genoma celular, como as lesões dímero de pirimidina, que são letais se não reparadas. Contudo, demonstrou-se que a radiação UVC pode gerar espécies reativas de oxigênio (ERO), como o oxigênio singleto (1O2). Embora, o radical hidroxil (OH) cause modificações oxidativas nas bases de DNA, alguns trabalhos indicam que o 1O2 também está envolvido nos danos oxidativos no DNA. Esta ERO é produzida por vários sistemas biológicos e reações fotossensibilização, quando cromóforos são expostos à luz visível ou são excitados pela luz UV, permitindo que essa energia possa ser transferida para o oxigênio sendo convertido em 1O2, que é conhecido por modificar resíduos de guanina, gerando 8-oxoG, que caso não seja reparada pode gerar uma transversão GC-TA. O objetivo deste trabalho foi o de elucidar a participação de ERO nos efeitos genotóxicos e mutagênicos gerados pela radiação UVC, assim como as enzimas envolvidas no processo de reparação destas lesões em células de Escherichia coli. Nos ensaios as culturas foram irradiadas com o UVC (254 nm; 15W General Electric G15T8 germicidal lamp, USA). Nossos resultados mostram que o uso de quelantes de ferro não alterou a letalidade induzida pelo UVC. A azida sódica, um captador de 1O2, protegeu as cepas contra os danos genotóxicos gerados pelo UVC e também diminuiu a frequência de mutações induzidas no teste com rifampicina. A reversão específica GC-TA foi induzida mais de 2,5 vezes no ensaio de mutagênese. A cepa deficiente na proteína de reparo Fpg, enzima que corrige a lesão 8-oxoG, apresentou menos quebras no DNA do que a cepa selvagem no ensaio de eletroforese alcalina. A letalidade induzida pelo UVC foi aumentada nos mutantes transformados com o plasmídeo pFPG, ao mesmo tempo que representou uma redução na indução mutagênica. Houve dimuição na eficiência de transformação com plasmídeo pUC 9.1 na cepa fpg quando comparado a cepa selvagem. Assim como, um aumento da sensibilidade ao UVC na associação entre mutantes fpg e uvrA. Estes resultados mostram que o 1O2 participa dos danos induzidos pelo UVC, através da geração da lesão 8-oxoG, uma lesão mutagênica, que é reparada pela proteína Fpg