多体相互作用对高压固氦状态方程的影响

采用量子化学自洽场方法及原子团簇理论对固氦晶格原子势能进行多体展开，定量确定了最近邻原子间距R在0.26—0.175nm之间，短程的两体到五体相互作用对晶体结合能及压缩特性的贡献，并对不同间距下多体展开式的截断位置进行了讨论. 结果表明：当最近邻原子间距R在0.26—0.175 nm之间取值，在具有hcp相结构的晶格中，氦原子势能的多体展开式是一收敛的交错型级数，该级数中两体项、四体项为正值，而三体项、五体项为负值. 当R在0.26—0.23 nm之间取值时, 仅保留级数中两体和三体项就能很好地描述晶格原子势能；当R在0.23—0.20 nm之间取值，多体展式需要展开到四体相互作用项；当R在0.20—0.175 nm之间取值必须再加入五体项贡献. 考虑到五体相互作用后，理论计算已能圆满地解释目前固氦等温压缩数据，其最大压力达 60GPa. 关键词： 固氦 状态方程 多体相互作用     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势.本文利用多体展开方法和超分子单、双(三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算.结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异.所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较.利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值.     

基于原子晶体构型的高压固氩中的多体相互作用

X射线衍射实验显示固氩是面心立方(fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势。本文利用多体展开方法和超分子单、双 (三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算。结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;对三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异。所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;对四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较。利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值。     

固氢固氦等温压缩线的理论计算

用原子团簇理论和完全量子力学计算,研究了固氦和固氢的等温压缩线.在固氢的分子间相互作用势计算中,采用了球形势近似和等效氦原子模型.计算结果与100GPa以下的实验等温线相比较,发现两者有很好的符合. 关键词：     

固氖高压物态方程的量子理论计算

 运用Hartree-Fock计算方法和原子团簇理论,研究了高压下面心立方晶体氖中的二体相互作用、三体相互作用对中心原子势能及冷能的贡献。结合零点振动能,计算得到了固氖在4~208 GPa压强范围内的等温物态方程。结果表明,在较高压强区域内,等温压缩线与高压实验数据符合得非常好;在压强超过100 GPa的区域内,计算得到的等温压缩线较目前已有的理论研究结果系统地改善并提高了3%~5%,精确地解释了固氖的高压实验数据。     

液氦冲击压缩特性的理论计算

 用量子力学修正的WCA液体变分微扰理论计算了液氦冲击压缩曲线，计算中体系分子间相互作用势选择EXP-6有效两体势模型，两体势参数通过对实验数据的拟和优选。计算结果在一次冲击压力范围内，冲击温度及压力与Nellis等人的实验数据符合很好，二次冲击数据与实验值稍有偏差，但也在其误差范围内，由于二次冲击只有一个实验点，因此实验数据不能提供更多的信息以供比较。计算结果表明与其他分子间相互作用势相比，选择α值为12.7的EXP-6势更为准确地反映了液氦分子间的相互作用。     

压缩氦原子团簇Hen（n＝3，4，5）排斥势及其多体展开分量计算

 采用Lowdin方法计算了处于压缩状态的氦原子团簇He_n（n＝3，4，5）的排斥势及其多体展开分量。发现随原子数目或压缩度增大，多体展开式的收敛性变差。多体展开式中两体势分量、四体势分量为正值，三体势分量和五体势分量为负值。因此，在进行近似处理时，两体近似法计算的排斥势偏高。经三体修正后的排斥势必然偏低。该计算结果与最新的实验结果定性符合。发现四体势和五体势分量对高密度氦状态方程仍然具有重要贡献。     

多体作用对氦原子团簇He9压缩特性的贡献

 采用Lowdin方法计算了处于压缩状态的氦原子团簇He₉体心立方向型的排斥势及其多体分量，并由此计算出团簇微观压强及其多体分压强。结果发现，多体作用对氦原子团簇He₉压缩特性贡献较大。在相同体积下，由两体近似方法计算的体系压强比多原子体系实际压强偏高10%~30%；考虑三体分压强修正后，近似理论的计算值又会偏低1.5%~10%；只有同时考虑三体、四体修正后，近似理论计算值与实际多原子体系的压强值基本一致。团簇He₉所表现出的压缩特性与固态氦的实验结果相符合。     

采用从头计算方法研究液态氦原子间等效对势

 提出了一种具有体心立方排列的原子团簇He₉模型,用于模拟液氦中邻近原子的近程平均分布特征,并运用量子从头计算方法和原子团簇理论计算技术,首次从理论上计算了液态氦原子间等效作用对势。计算给出的等效对势能较好地再现液氦的等温压缩线及冲击压缩线,所提出的液体等效结构的原子团簇模型能比较合理地描述液氦近程结构特征以及原子间多体相互作用规律。还将理论对势函数与经验Exp-6势进行了比较。     

固态氦的理论等温压缩线

 基于团簇理论并计及邻近和次邻近原子对中心原子的屏蔽作用，我们用完全量子力学方法计算了hcp结构固态氦的原子多体作用排斥势和等温压缩线。计算结果与5~25 GPa范围的静高压实验结果吻合较好。表明本文方法与过去提出的原子相互作用势相比，是合理的和比较好的。本文还对Aziz二体势、Loubeyre三体势和Ross和Young等效势的局限性做了讨论。     

Correlations and anharmonic effects in solid helium

A relationship between correlations and anharmonic effects in solid helium is investigated based on the Bogolyubov method. To this end, the internal energy of the system and the expression for the pressure derived with the use of one- and two-particle density matrices are considered for which the series of perturbation theory converge at any arbitrary temperature. The results obtained are compared with the available experimental data on diffraction of synchrotron radiation by helium crystals. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 54–56, November, 2008.     

Equation of state of fluid helium at high temperatures and densities

Hugoniot curves and shock temperatures of gas helium with initial temperature 293 K and three initial pressures 0.6, 1.2, and 5.0 MPa were measured up to 15000 K using a two-stage light-gas gun and transient radiation pyrometer. It was found that the calculated Hugoniot EOS of gas helium at the same initial pressure using Saha equation with Debye-Hückel correction was in good agreement with the experimental data. The curve of the calculated shock wave velocity with the particle velocity of gas helium which is shocked from the initial pressure 5 MPa and temperature 293 K, i.e., theD ≈u relation,D=C ₀+λu (u<10 km/s, λ=1.32) in a low pressure region, is approximately parallel with the fittedD ≈u (λ=1.36) of liquid helium from the experimental data of Nellis et al. Our calculations show that the Hugoniot parameter λ is independent of the initial density p{in0}. TheD≈u curves of gas helium will transfer to another one and approach a limiting value of compression when their temperature elevates to about 18000 K and the ionization degree of the shocked gas helium reaches 10⁻³.     

Equation of state of fluid helium at high temperatures and densities

Helium, hydrogen, and their isotopes are the simplest monoatomic and diatomic molecules. It is relatively easy to describe their properties using the basic principles of quantum mechanics. In condensed matter physics, hydrogen and helium serve as the models for the condensed matter properties at extreme conditions so that both experi- mental and theoretical physicists pay much attention to the study of their properties[1], especially the insulator-metal transition of hydrogen[2]. The aim to st…     

Ab initio study of the effects of helium on the mechanical properties of different erbium hydrides

Although rare-earth metals have increasingly received attention for use in the storage and transportation of the tritium used in nuclear fusion reactions, they still face great challenges, such as the effect of helium on the mechanical properties of different erbium hydrides. In this work, first principles are used to study the mechanical properties(elastic constants, Young's modulus, transverse shear modulus and bulk modulus) of different erbium hydrides exposed to helium. The Young's modulus, the transverse shear modulus and the bulk modulus are given based on the elastic constants calculated according to first principles. It is found that the mechanical properties of all three erbium hydrides decrease in the presence of helium, and the decline of the mechanical properties of ErH_3 is the most serious. To explain the reason for the decrease in the mechanical properties, the densities of the states of erbium hydrides are calculated. During the calculations, helium embrittlement is not found and the ductility of the erbium hydrides improves following the production of helium at the helium concentrations considered in this work.     

氦原子2 3P态自旋-其他轨道相互作用的理论计算

借助不可约张量理论,导出了氦原子2^3P态自旋-其他轨道相互作用能的理论计算式,在推导过程中完成了所有角向积分和自旋求和计算．     

Atomic origins of solid helium bubbles in tungsten

Solid helium bubbles were directly observed in the helium ion implanted tungsten（W）, by different transmission electron microscopy（TEM） techniques at room temperature. The diameters of these solid helium bubbles range from1 nm to 8 nm in diameter with the mean bubble size about 3 nm. The selected area electron diffraction（SAED） and fast Fourier transform（FFT） images revealed that solid helium bubbles possess body-centered cubic（bcc） structure with a lattice constant of 0.447 nm. High-angle annular dark-field scanning transmission electron microscopy（HAADF-STEM）images further confirmed the existence of helium bubble in tungsten. The present findings provide an atomic level view of the microstructure evolution of helium in the materials, and revealed the existence of solid helium bubbles in materials.     

Hyperfine Constants for Low-Lying States in ^137Ba^＋

Relativistic many-body perturbation calculation is applied to calculate the hyperfine constants for the lowlying states 6S1/2, 6P1/2, 6P3/2, 5D3/2, and 5D5/2 in the alkaline earth ion ^137Ba^＋. The zeroth-order hyperfine constants are calculated with Dirac-Fock wave functions, and the finite basis sets of the Dirac-Fock equation are constructed by B splines. With the finite basis sets, the core polarization and the correlation effect are calculated. The final results for magnetic dipole hyperfine a constants are obtained.     

氦原子基态能量的Roothaan-Hartree-Fock计算

采用包含两个斯莱特基的"双ζ"函数说明了利用自洽场法求解基态氦原子Roothaan-Hartree-Fock方程的数值过程,计算得基态能量为-2.862 568 Hartree.利用基态的对称性,提出了通过求解泊松方程来计算库仑算符的方法,给出了交叠矩阵和单电子算符的矩阵元,并对自洽的标准作了讨论.