氢在Nd晶体中行为的分子动力学模拟

由三维Mobius反演变换所得的金属Nd原子和H原子间的相互作用势和组合规则的方法得到的Nd H原子间的相互作用势 ,利用正则系统分子动力学算法研究了在一定加载应力强度因子K =0 .6MPam下 ,氢在Nd晶体中的行为。模拟结果表明 ,氢在Nd晶体裂尖富集成许多氢原子团或氢气团。这可用来部分地解释NdFeB稀土永磁体吸氢后的氢爆行为。     

Search for polytipic structures of gadolinium

Abstract

The trivalent rare-earth element gadolinium has been studied up to 8 GPa and 700°C by energy-dispersive synchrotron x-ray diffraction. Except for the known crystal structures of hcp, Sm-type, and dhcp, no long-period polytypes have been observed. It is found that the hcp structure transforms directly to the dhcp structure with increasing pressure at high temperatures.     

Nanoscale guiding for cold atoms based on surface plasmons along the tips of metallic wedges

We propose a novel scheme to guide neutral cold atoms in a nanoscale region based on surface plasmons (SPs) of one pair and two pairs of tips of metallic wedges with locally enhanced light intensity and sub-optical wavelength resolution. We analyze the near-field intensity distribution of the tip of the metallic wedge by the FDTD method, and study the total intensity as well as the total potential of optical potentials and van der Waals potentials for 87 Rb atoms in the light field of one pair and two pairs of tips of metallic wedges. It shows that the total potentials of one pair and two pairs of tips of metallic wedges can generate a gravito-optical trap and a dark closed trap for nanoscale guiding of neutral cold atoms. Guided atoms can be cooled with efficient intensity-gradient Sisyphus cooling by blue-detuned light field. This provides an important step towards the generation of hybrid systems consisting of isolated atoms and solid devices.     

Strain-induced modification of magnetic structure and new magnetic phases in rare-earth epitaxial films

Rare earths exhibit complex magnetic phase diagrams resulting from the competition between various contributions to the magnetic energy: exchange, anisotropy and magnetostriction. The epitaxy of a rare-earth film on a substrate induces (i) a clamping to the substrate and (ii) pseudomorphic strains. Both these effects are shown to lead to modifications of the magnetic properties in (0 0 1)Dy, (0 0 1)Tb and (1 1 0)Eu films. In Dy and Tb films, spectacular variations of the Curie temperature have been evidenced. Additionally, Tb films exhibit a new large wavelength magnetic modulation. In Eu films, one of the helical magnetic domains disappears at low temperature whereas the propagation vectors of the other helices are tilted. The link between structural and magnetic properties is underlined via magnetoelastic models. Moreover, molecular beam epitaxy permits the growth of Sm in a metastable dhcp phase. The magnetic structure of dhcp Sm has been elucidated for the first time. In this review, neutron scattering is shown to be a powerful technique to reveal the magnetic structures of rare-earth films.     

Electronic structure of La (0001) thin films on W (110) studied by photoemission spectroscopy and first principle calculations

Surface states that have a dz2 symmetry around the center of the surface Brillouin zone(BZ)have been regarded common in closely-packed surfaces of rare-earth metals.In this work,we report the electronic structure of dhcp La(0001)thin films by ultrahigh energy resolution angle-resolved photoemission spectroscopy(ARPES)and first principle calculations.Our first principle analysis is based on the many-body approach,therefore,density function theory(DFT)combined with dynamic mean-field theory(DMFT).The experimentally observed Fermi surface topology and band structure close to the Fermi energy qualitatively agree with first principle calculations when using a renormalization factor of between 2 and 3 for the DFT bands.Photon energy dependent ARPES measurements revealed clear kZ dependence for the hole-like band around the BZ center,previously regarded as a surface state.The obtained ARPES results and theoretical calculations suggest that the major bands of dhcp La(0001)near the Fermi level originate from the bulk La 5d orbits as opposed to originating from the surface states.     

NaZn13型Fe基化合物的结构和热力学性质研究

利用Chen-Mbius晶格反演获得的原子间相互作用势,对NaZn13型Fe基金属间化合物进行原子级模拟研究.计算结果表明,Si原子和Co原子均优先占据96i晶位,Si原子和Co原子替代Fe原子后晶体平均结合能降低.随着Co含量的增加,LaFe13-x-yCoySix和NdFe13-x-yCoySix的晶格参数逐渐降低.声子态密度中,稀土原子主要激发低频模,Si原子主要激发高频模.LaFe11.5-yCoySi1.5化合物的德拜温度随Co含量的增加而增高.     

Applications and functions of rare-earth ions in perovskite solar cells

The emerging perovskite solar cells have been recognized as one of the most promising new-generation photovoltaic technologies owing to their potential of high efficiency and low production cost. However, the current perovskite solar cells suffer from some obstacles such as non-radiative charge recombination, mismatched absorption, light induced degradation for the further improvement of the power conversion efficiency and operational stability towards practical application. The rare-earth elements have been recently employed to effectively overcome these drawbacks according to their unique photophysical properties. Herein, the recent progress of the application of rare-earth ions and their functions in perovskite solar cells were systematically reviewed. As it was revealed that the rare-earth ions can be coupled with both charge transport metal oxides and photosensitive perovskites to regulate the thin film formation, and the rare-earth ions are embedded either substitutionally into the crystal lattices to adjust the optoelectronic properties and phase structure, or interstitially at grain boundaries and surface for effective defect passivation. In addition, the reversible oxidation and reduction potential of rare-earth ions can prevent the reduction and oxidation of the targeted materials. Moreover, owing to the presence of numerous energetic transition orbits, the rare-earth elements can convert low-energy infrared photons or high-energy ultraviolet photons into perovskite responsive visible light, to extend spectral response range and avoid high-energy light damage. Therefore, the incorporation of rare-earth elements into the perovskite solar cells have demonstrated promising potentials to simultaneously boost the device efficiency and stability.     

十种稀土金属电阻的压力效应

 使用Bundy和Dunn发展起来的带有烧结金刚石砧的Drickamer型高压装置，用固定点测压法标定实验压力，在室温及0~43 GPa的压力范围内测量了稀土金属中Pr、Nd、Sm、Gd、Tb、Dy、Ho、Tm、Lu和Yb的电阻随压力的变化。在各稀土元素的电阻随压力变化的曲线上，观测到了若干“凸起”和斜率突变点，根据Jayaraman提出的三价稀土在压力作用下的相变顺序，得到了这些突（凸）变点分别对应着hcp→Sm-type→dhcp→fcc相变顺序中的某一类型的相变压力。此外还观测到了Pr、Gd、Tb的fcc相随着压力再增高而发生的相变，根据已报导的关于Pr的工作，推测Gd和Tb的这一相变应为fcc→dfcc相变，它们分别发生在22.0和24.5 GPa。在本工作所得结果基础上对Johansson的三价稀土总相图进行了修正。     

Effect of copper and cobalt impurities on the electronic structure and optical spectra of the intermetallic compound PrNi5

The electronic structure and optical properties of the intermetallic compound PrNi₅ and their evolution during the substitution of copper or cobalt atoms for nickel atoms have been investigated. The band spectra of the studied compounds have been calculated in the local spin density approximation corrected to account for strong electron-electron interactions in the 4f shell of the rare-earth ion (LSDA + U method). The dispersion relations of the optical conductivity in the interband light absorption region have been interpreted using the results of calculations of the electron density of states.     

Error cancellation in the semiclassical calculation of the scattering length

We investigate the effects of two approximations concerning long range dispersion forces that are made in the derivation of the semiclassical formula for the scattering length of a pair of neutral atoms. We demonstrate numerically, using a published model interaction potential for a pair of Cs atoms in the ³S_u⁺^3{\rm\Sigma}_{\rm u}^+ molecular state, that the subsequent long range errors tend to cancel and we show, from an approximate analytical relationship, that the first order errors do indeed largely cancel. We suggest a hybrid method that combines quantum mechanical and semiclassical calculations. We explore its use in finding the scattering lengths of ⁷Li atoms and ¹³³Cs atoms interacting via the X¹S⁺^1{\rm\Sigma}^+ and a³S⁺^3{\rm\Sigma}^+ molecular potentials and we use it to demonstrate that the semiclassical formula fails for cold collisions of H atoms in the X¹S_g⁺^1{\rm\Sigma}_{\rm g}^+ molecular state because of the long range errors rather than because of inadequacies in describing the motion over the potential well semiclassically.     

Reconstructive structural phase transitions in dense Mg

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.     

Atom-solid scattering: He + graphite basal plane

Theoretical studies of scattering of atoms by solid surfaces and calculations of atomic band structure of adsorbed atoms are presented. Inelastic effects on the intensities of diffracted beams are considered within the framework of the optical model potential. The atom-solid potential used for carrying out the numerical calculation is the sum of Lennard-Jones 12-6 pair potentials for the He-graphite system. Resonances with bound states of adsorbed atoms are shown to enhance the diffraction into some of the open channels and inelastic scattering. The degree of enhancement for a certain process depends on the coupling between that process and the resonant bound state and the coupling between the bound state and the incident beam. For first order bound state resonances, minima in the specular intensity may result from a large increase in some of the diffracted intensities or enhancement of inelastic scattering.     

On Lennard–Jones Type Potentials and Hard-Core Potentials with an Attractive Tail

We revisit an old tree graph formula, namely the Brydges–Federbush tree identity, and use it to get new bounds for the convergence radius of the Mayer series for gases of continuous particles interacting via non-absolutely summable pair potentials with an attractive tail including Lennard–Jones type pair potentials.     

Update on nuclear structure effects in light muonic atoms

We present calculations of the nuclear structure corrections to the Lamb shift in light muonic atoms, using state-of-the-art nuclear potentials. We outline updated results on finite nucleon size contributions.     

钆钴非晶合金薄膜的电子衍射研究

用电子衍射方法研究了一些非晶钆钴合金磁性薄膜的结构,用Lorentz电子显微技术观察了其相应的磁结构。在所有薄膜的电子衍射图上均可清楚地看见七个弥散衍射环,其中两个最小的环分布在s<0.6?^-1(s=2sinθ/λ)的范围内。在不同的薄膜中观察到磁泡或平面畴结构。本文就这种由两种原子半径相差较大的元素,如稀土和过渡元素构成的非晶合金,讨论了如何只根据s<0.6?^-1范围内的衍射强度峰形,直接、定性地了解稀土与稀土原子、稀土与过渡族原子以及过渡族与过渡族原子之间最近邻配位数相对大小的问题。也讨论了钆钴薄膜相分离对磁各向异性的影响。 关键词：     

Quantum size effects on the (0001) surface of double hexagonal close packed americium

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m². Quantum size effects are found to be more pronounced in work functions than in surface energies.     

Electronic and magnetic properties of the rare earth intermetallic compounds RRu4Sn6 (R=Nd, Sm, Gd, Tb, Dy and Ho)

A number of compounds of structural formula RRu₄Sn₆ (R=rare-earth element) have previously been reported to form in the tetragonal crystal structure with space group I4¯2m. In this structure the R atoms are well isolated from each other. We embarked on this study to investigate the physical properties and to compare with earlier results obtained on the strongly correlated, low charge-carrier density compound CeRu₄Sn₆. Here we report our results of crystallographic, electrical resistivity, and magnetic studies on this family of compounds. In contrast to the behaviour in CeRu₄Sn₆, magnetic ordering is evident at low temperatures in the compounds with R=Sm, Gd, and Dy, as is evidenced by well-resolved anomalies in the temperature dependence of the electrical resistivity and static magnetic susceptibility.     

高指数晶面Au-Pd纳米合金粒子的稳定结构研究

基于蒙特卡罗方法, 本文采用了紧束缚势和量子修正Sutton-Chen型多体势两种势能函数对具有不同比例、不同尺寸二十四面体Au-Pd合金纳米粒子的稳定结构、表面原子分布、核壳分布和化学短程序值进行了研究分析. 结果表明: 两种势函数得到的表面原子分布趋势一致, 即Au-Pd合金纳米粒子中的Au原子趋向于分布在纳米粒子的外层, 而Pd原子趋向于分布在纳米粒子的内层, 这有利于降低纳米粒子的总能; 在Au原子比例较小时, 两种势函数下得到的稳定结构均呈现出核壳分离的结构, 随着Au比例的增大, 紧束缚势函数下得到的纳米粒子稳定结构将趋向于洋葱状的多壳层的结构; 相比于紧束缚势, 量子修正Sutton-Chen型多体势作用下得到的Au-Pd纳米粒子的稳定结构偏聚程度更高.     

α-B晶体的Lennard-Jones对势和对势型多体势构建

精确原子间相互作用势函数的建立是分子动力学模拟的核心. 针对α-B晶体(R3m群), 分别构建Lennard-Jones (L-J)型对势和对势型多体势, 这两类势函数的构建仅需考虑晶体的原子平均结合能和几何构型参数. 前者取最近邻原子间距的势函数为最小值; 后者采用负指数(L-J型)函数和分段插值多项式形式来分别构造势函数, 在近邻处为势能极小值, 相邻极小值位置的中点引入势垒. 针对完整的α-B 晶体和偏离完整α-B晶体结构, 首先利用第一性原理计算结果来确定势函数的参数, 然后借助分子动力学的能量最小化方法优化结构, 并对这两类势函数以及Tersoff 势函数进行比较. 结果表明: L-J对势和Tersoff势的结果与α-B晶体构型有较大偏离; 而对势型多体势, 无论初始晶体构型完整与否, 其结果与完整α-B晶体构型比较一致.     

镍基超导母体材料EuNi_2Si_2的结构和热力学性质研究

应用Chen-Mbius晶格反演获得的原子间相互作用势,对镍基超导母体材料EuNi2Si2不同空间群的结构进行结构弛豫、切变拉伸、随机扰动和X射线衍射谱的分析.研究表明,空间群号为139结构的EuNi2Si2母体材料能量最低,结构最稳定.另外,还计算了空间群号为139稳定晶格结构的声子态密度和热力学性质.计算结果表明:对于声子态密度,原子质量较大的稀土元素Eu在低频范围内贡献最大,随着频率的升高,原子质量较小的元素Si的贡献越来越突出;对于比热容和振动熵,在低温区元素Eu和Ni的贡献较大,随着温度的升高,元素Si的贡献越来越突出.