氘、氦及其混合物状态方程第一原理研究

利用量子分子动力学方法对氘、氦及其混合物的状态方程进行了研究. 计算了氦在密度0.32-5 g/cm³, 温度1000-50000 K范围内的状态方程, 并与化学模型的结果进行了比较; 同时计算了冲击Hugoniot曲线, 与气炮实验的结果符合得很好. 通过计算对分布函数及态密度, 探讨了氦在高温高压下发生金属-绝缘体转变的机理. 计算了氘在密度0.19-0.84 g/cm³, 温度20-50000 K范围内的状态方程; 并计算了理论Hugoniot状态, 由于没有考虑原子的零点运动, 在低温区, 理论结果比实验值小. 对氘氦混合物的状态方程进行了研究, 计算了温度和密度区间为100-50000 K, 0.19-0.84 g/cm³, 不同混合度下的293个状态点的状态方程. 对线性混合近似进行了考查, 结果表明线性混合近似是一个粗略的近似.     

壳层模型分子动力学在CaO研究中的应用

利用壳层分子动力学方法结合有效的对势,研究了高压条件下CaO的熔化曲线。研究表明,分子动力学模拟结果精确地再现了广泛压强范围内CaO的状态方程。研究中考虑了分子动力学模拟熔化存在的过热现象,通过晶体的现代熔化理论,对CaO的分子动力学模拟熔化温度进行了修正,获得了高温高压下CaO正确的熔化温度。因此,常压下引入壳层模型的分子动力学为研究物质熔化提供了一个很好的方法,这种方法可进一步推广到其它物质的高压熔化研究中。     

CaF2熔化温度的分子动力学模拟

利用壳层模型分子动力学方法,研究了高温高压条件下CaF2的熔化温度,同时计算了温度为300K、压强上升到100GPa时CaF2 的状态方程.研究中考虑了分子动力学模拟的过热熔化,通过晶体的现代熔化理论,对CaF2 的分子动力学模拟熔化温度进行了修正, 获得了高温高压下CaF2的熔化温度.因此,常压下壳层模型分子动力学方法为研究物质熔化提供了一个很好的方法.     

下地幔条件下钙钛矿结构MgSiO3熔化行为的研究

利用分子动力学方法结合有效的对势,模拟了下地幔条件下钙钛矿结构MgSiO3的熔化曲线．研究表明,分子动力学模拟结果精确地再现了广泛压强范围内钙钛矿结构MgSiO3的状态方程,并且熔化曲线与最新的实验结果也符合的很好．在压强上升到下地幔压强范围内,压强低于60 GPa时的钙钛矿结构MgSiO3熔化曲线比较陡,接着变得平缓．在核幔边界压强135 GPa时,钙钛矿结构MgSiO3的熔化温度是6500 K,明显低于Zerr和Boehler实验结果的外推结果．     

新的相互作用势对MD模拟钙钛矿结构MgSiO3热力学性质的影响

通过分析势能曲线解释了钙钛矿结构MgSiO3熔化模拟过程中模拟熔化温度存在较大差异的原因，并进一步研究了对势参数在分子动力学模拟中的影响. 通过调整已有的经验势得到了一组新的势参数，以此来进行分子动力学研究，得到的常温常压下摩尔体积与Belonoshko和Dubrovinsky的结果符合较好，并且其状态方程、常压下热容和常压下热膨胀系数与他人的实验值都较好地吻合. 另外，所得到的熔化温度也与以前的研究进行了比较.     

从头算方法研究面心立方铝在高温高压下的热力学状态方程

用从头算方法优化计算了面心立方铝的电子结构和总能,得到了它在零温下的状态方程和弹性性质.将得到的总能与晶格体积拟合到Debye模型,获得了非平衡态下的Gibbs自由能与温度、压力之间的关系,在此基础上计算了相应的热状态方程,利用Burakovsky-Preston-Silbar （BPS） 熔化模型计算了铝的熔化曲线.所有的电子结构和总能计算都是基于局域密度近似（LDA）和广义梯度近似（GGA）的平均得到的.计算得到的铝在高温、高压下的状态方程与一些热力学性质和熔化曲线同冲击波和静高压实验数据在225 G 关键词： 铝 热力学状态方程 从头算 熔化曲线     

高压下MgO熔化特性的分子动力学模拟

利用分子动力学方法,模拟研究了高压下MgO的熔化特性．通过晶体的现代熔化理论,对MgO的分子动力学模拟熔化温度进行了修正,得到了高温高压下MgO的熔化温度．计算得到的MgO熔化曲线和已有的实验及其它理论结果在0-135 GPa进行了比较,发现修正得到的MgO熔化温度和由Lindemann熔化方程及两相方法得到的结果在压力低于15 GPa时符合很好．同时,MgO熔化模拟有效解释了一阶相变分子动力学过程中出现的过热熔化现象．     

高温等离子体的状态方程及其热力学性质

高温下等离子体的状态方程及其热力学性质在天体物理、可控核聚变以及武器设计与破坏效应等领域有着广泛应用.本文主要回顾了高温等离子体在不同状态区域的状态方程的理论模型和处理方法.对于理想等离子体,离子之间的相互作用可以忽略,其状态方程较简单,已趋于完善.在超高温下,原子完全电离,离子和电子都可以采用理想气体状态方程描述;当温度不太高时,离子部分电离,可以采用Saha方程及其修正模型描述;原子在高度压缩状态下,其状态方程可以采用Thomas-Fermi模型及其改进模型得到.对于非理想等离子体,离子之间存在强耦合,还没有单一的理论模型能够在任意密度和温度范围内对离子之间的相互作用进行统一描述.量子分子动力学方法原则上可以在较大温度密度范围内给出可靠结果,但由于计算量太大以及高温下的计算存在收敛问题,也较难应用到温度较高的稠密等离子体区域.半经验的经典分子动力学方法虽然简单、计算量小,但只能在一定的区域范围内给出较精确的状态方程结果.在不同温度密度区域内采用不同的计算模型,再在空白区域进行插值从而得到全局状态方程在目前不失为一种简单有效的方法.     

高密度氦相变的分子动力学研究

采用分子动力学方法结合对关联函数分析计算了0–1000 K范围内氦的固–液相变曲线, 与实验数据的对比显示, 在0–500 K之间与实验数据符合很好, 500 K以上还没有相应的实验数据. 另外, 计算了钛金属中不同尺寸氦泡的压强, 并与高密度氦的固–液相变曲线进行了对比. 结果显示, 在低温条件下, 随着温度的降低, 钛晶体中可能会出现固态氦泡; 在300 K以上不会存在固态氦泡.     

MgSiO3状态方程的分子动力学模拟

利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO_3的状态方程。研究表明,分子动力学模拟结果精确地再现了广泛温度和压强范围内MgSiO_3的摩尔体积。在300 K压强上升到140 GPa模拟的MgSiO_3状态方程和有效的实验值、他人的拟合值以及基于局域密度近似的第一原理计算结果基本一致。并且更高温度和更高压强下模拟的MgSiO_3状态方程和他人的计算值吻合的很好。另外,还分别计算了300、900、2000和3000 K压强上升到120 GPa时MgSiO_3的体积压缩率。     

First-principles studies of the metallization and the equation of state of solid helium

The insulator-to-metal transition in hcp solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cm;{3} and a pressure of 25.7 terapascals, which is 20% higher in density and 40% higher in pressure than predicted by density functional calculations based on the generalized gradient approximation (GGA). The metallization density derived from GW calculations is found to be in very close agreement with DMC predictions. The zero point motion of the nuclei had no effect on the metallization density within the accuracy of the calculation. Finally, fit functions for the equation of state are presented, and the magnitude of the electronic correlation effects left out of the GGA approximation are discussed.     

Monte Carlo Simulation of Helium Transport in the Vicinity of Divertor Plate

A Monte Carlo code “1DHET” has been utilized for simulating the transport of neutral helium near divertor flat pumping target plate. The dominant atomic processes of electron impact ionization and elastic scattering by plasma ions are included. The thermal and streaming motion of the ions along the magnetic field is taken into consideration. Calculations show that the probability of neutral helium turning back to the target plate will increase by 45% if the divertor edge plasma density is smoothly raised up to 4.7 times higher at the divertor plate than that at 7cm apart inward as compared with the ordinary outward decreasing density profile while keeping temperature profile fixed. The temperature decreases smoothly from 40 eV at z = 7 cm to 3 eV at the plate. The effects of angle between the magnetic field and the target plate, the temperature of plate, edge plasma sheath potential and different target materials on the probability of helium particles scattered back to the plate are studied.     

Cs-He混合蒸气中的辐射陷获效应和6P3／2能级有效辐射率的测量

测量了Cs-He混合蒸气中Cs(6P3/2)共振能级的有效辐射率,圆柱形样品池充入金属Cs和气压PHe为0~500Pa的He,样品池温度控制在330~370K之间,在池中产生1012~1013cm-3的Cs原子密度,使用单模半导体激光器(泵浦激光)将Cs原子激发至6P3/2态,另一调谐到6P3/2→8S1/2的单模激光束(检测激光)与泵浦束反平行通过样品池,并在池的直径方向平行移动,通过对检测激光束的吸收测定了激发态原子密度及其空间分布。由于辐射陷获存在,有效辐射率是自然辐射率与透射因子(发射的光子在探测区域内没有被吸收的平均概率,它与吸收截面及激发态原子密度和空间分布有关)的乘积。由6P3/2原子密度及其空间分布结合6P3/2←6S1/2跃迁线的碰撞增宽计算了透射因子,从而得到了不同He气压下,CsD2线的有效辐射率。从6P3/26→S1/2跃迁线强度I852的测量,得到的不同He气压下有效辐射率的比值与理论计算得到的比值相符。     

Nonmetal-to-metal transition in dense fluid helium

The nonmetal-to-metal transition in dense fluid helium is discussed, which has been, in analogy to metallization of hydrogen, predicted as first-order plasma phase transition using chemical models for the equation of state and plasma composition. However, recent ab initio simulations performed for dense fluid helium indicate that this transition is continuous in the considered regime, without a density jump and latent heat as characteristic of a first-order phase transition. Implications for some astrophysical plasmas are discussed.     

Equations of State and the Phase Diagram of Dielectric and Metallic Helium-4

A new form of the semiempirical equation of state for the liquid phase of helium-4 is proposed that is based on the assumption that the structure of this phase consists of a mixture of dielectric and metallic components. It is postulated that solid dielectric helium with density higher than 5.3 g/cm³ becomes a metal. The values of the parameters of the equations of state for both solid phases and the liquid phase of helium are calculated. The unknown values of the initial data for helium are taken by analogy with the parameters for deuterium. The phase diagram, shock adiabat, isentropes, isotherms, and electrical conductivity in these processes are calculated with the use of the equations of state of solid and liquid phases of helium-4. The results of calculation are compared with experimental data in the range of pressures of up to 35 GPa for an isotherm, up to 150 GPa for a shock adiabat, up to 42 GPa for the melting curve, and up to 2000 GPa for isentropes, and showed quite satisfactory agreement. Numerical extrapolation of the melting curve is performed to a range of ultrahigh pressures of up to 8000 GPa.     

Ab Initio simulations of dense helium plasmas

We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm3 and temperatures up to 800 eV. Results are presented for the equation of state. From the Kubo-Greenwood formula, we derive the electrical conductivity and electronic thermal conductivity. In particular, with the increase in temperature, we discuss the change in the Lorenz number, which indicates a transition from strong coupling and degenerate state to moderate coupling and partial degeneracy regime for dense helium.     

He 离子注入引起的高纯钨硬化

完成了不同注量或温度下100 keV 的He 离子注入高纯钨的实验,并利用纳米压痕技术测量了材料的微观力学性能。所有注入样品的纳米硬度值都高于未注入样品的纳米硬度值。对于室温注入样品,随着注量的增加,样品抗弹性变形能力下降;当注量不高于5x1017 ions/cm2 时,钨的纳米硬度峰值随着注量的增加而增加;注量为1x1018 ions/cm2 的钨样品的纳米硬度峰值反而降低。高温注入样品的抗弹性变形能力优于室温注入样品的抗弹性变形能力;随着注入温度的增加,样品的平均纳米硬度值和弹性模量略有下降。分析讨论了He 注入钨硬化和抗弹性形变能力降低的可能原因。Tungsten has been selected as divertor materials in fusion reactors because of its high thermal conductivity,high melting point, low expansion coefficient and high threshold energy for sputtering etc. The paper presents the hardening behaviour of high pure tungsten by 100 keV He+ with different fluences from 5x1016 ions/cm2 to 1x1018ions/cm2 at room temperature, and with fluence of 1x1018 ions/cm2 at higher temperatures (400, 600 and 800 °C). The microscopic mechanical properties of these samples were investigated by nano-indentation technology. The results show that all of the implanted samples harden obviously. The reason for hardening may be that defects of interstitial dislocation loops or dense helium bubbles etc induced by helium implantation obstacle the movement of dislocation. The peak nanohardness of the samples increased with the fluences increasing when the fluence is not more than 5x1017 ions/cm2, while the nano-hardness value of the implanted sample with the fluence of 1x1018 ions/cm2 decreases and the nano-hardness changes little in the region of 50 nm to 200 nm from surface. For all the implanted samples with 1x1018 ions/cm2 at higher temperatures, their nano-hardness values are similar, but show a trend of decrease with increasing temperature.The reason may be the decrease of the defects’ density during implantation at higher temperatures. In addition, the capability of resisting deformation for the implanted tungsten reduces with increasing fluence and increases a little at higher temperatures.     

Interfacial melting of ice in contact with SiO(2)

The physical behavior of condensed matter can be drastically altered in the presence of interfaces. Using a high-energy x-ray transmission-reflection scheme, we have studied ice-SiO2 model interfaces. We observed the formation of a quasiliquid layer below the bulk melting temperature and determined its thickness and density as a function of temperature. The quasiliquid layer has stronger correlations than water and a large density close to rho(HDA)=1.17 g/cm(3) of high-density amorphous ice suggesting a structural relationship with the postulated high-density liquid phase of water.     

Spectroscopic studies of a helium plasma generated near ceramic surface at pressures below 1000 hPa

Spatially resolved line intensity measurements from a plasma generated near ceramic surfaces have been performed. Disk-shaped helium plasmas of diameter 20 mm and thickness 0.9 mm have been studied in a pressure range of 2×10³–10⁵ Pa. On the basis of line intensity measurements and applying an appropriate collisional-radiative model for a helium plasma, the distributions of electron density and electron temperature have been evaluated.