氢同位素转动跃迁拉曼频移的理论计算

激光拉曼光谱作为一种非侵入式的物质结构和成分分析的测试手段特别适合于核工业中含氚放射性同位素气体的定性和定量分析。将经典物理学方法和量子力学理论相结合,采用非刚性转子校正模型,计算获得了H2、HD、HT、D2、DT、T26种氢同位素气体分子的转动跃迁拉曼频移,为氢同位素气体拉曼光谱谱峰的辨识提供理论数据。通过实验测定H2和D2的转动拉曼光谱,得到这2种分子的转动拉曼图谱和拉曼频移,并将测定结果与计算结果进行比较,验证了理论计算方法的可行性和正确性。     

Fabrication processing effects on microstructure and morphology of erbium film

The effects of substrate temperature on the microstructure and the morphology of erbium film are systematically investigated by using X-ray diffraction (XRD) and scanning electron microscopy (SEM). All the erbium films are grown by the electron-beam vapor deposition (EBVD). A novel preparation method for observing the cross-section morphology of the erbium film is developed. The films deposited at 200 ℃ have (002) preferred orientation, and the films deposited at 450 ℃ have mixed (100) and (101) texture, which are due to the different growth mechanisms of surface energy minimization and recrystallization, respectively. The peak positions and the full widths at half maximum (FWHMs) of erbium diffraction lines (100), (002), and (101) shift towards higher angles and decrease with the increasing substrate temperature in a largely uniform manner, respectively. Also, the lattice constants decrease with the increasing temperature. The transition in the film stresses can be used to interpret the changes in peak positions, FWHMs, and lattice constants. The stress is compressive for the as-growth films, and is counteracted by the tensile stress formed during the process of temperature cooling down to room temperature. The tensile stress mainly originates from the difference in the coefficients of thermal expansion of substrate--film couple.     

金属镱高压吸氘性能研究

大部分稀土金属与氢反应 ,都能很容易地生成三氢化物。但镱和铕却是例外 ,镱在氘压力小于 1 .0 3× 1 0 5Ｐａ时只生成二氘化物。文献报道金属镱在氢压力约为 2 .0ＭＰａ时生成ＹｂＨ2 .58,2 0 0～30 0℃等温线平台区从约ＹｂＨ2 扩展到接近ＹｂＨ2 .5,表明有两种不同的氢化物物相存在。基于ｖａｎ’ｔＨｏｆｆ计算得到ＹｂＨ2 .5(至二氢化物 )离解热约为 1 3.8ｋＪ/ｍｏｌＨ2 。对于在压力大于 0 .1ＭＰａ条件下获得的高含氢量氢化镱 ,Ｈａｒｄｃａｓｔｌｅ报道有一个ａ为 5 .1 92 的ｆｃｃ相与低氢含量的氢化物相共存[1 ] ,两个物相的存…     

Characterization of zirconium thin films deposited by pulsed laser deposition

Zirconium(Zr) thin films deposited on Si(100) by pulsed laser deposition(PLD) at different pulse repetition rates are investigated. The deposited Zr films exhibit a polycrystalline structure, and the X-ray diffraction(XRD) patterns of the films show the α Zr phase. Due to the morphology variation of the target and the laser–plasma interaction, the deposition rate significantly decreases from 0.0431 /pulse at 2 Hz to 0.0189 /pulse at 20 Hz. The presence of droplets on the surface of the deposited film, which is one of the main disadvantages of the PLD, is observed at various pulse repetition rates. Statistical results show that the dimension and the density of the droplets increase with an increasing pulse repetition rate. We find that the source of droplets is the liquid layer formed under the target surface. The dense nanoparticles covered on the film surface are observed through atomic force microscopy(AFM). The root mean square(RMS) roughness caused by valleys and islands on the film surface initially increases and then decreases with the increasing pulse repetition rate.The results of our investigation will be useful to optimize the synthesis conditions of the Zr films.     

Fabrication processing effects on the microstructure and morphology of erbium film

The effect of substrate temperature on the microstructure and the morphology of erbium film are systematically investigated using X-ray diffraction (XRD) and scanning electron microscopy (SEM). All the erbium films are grown by electron-beam vapor deposition (EBVD). A novel preparation method for observing the cross-section morphology of the erbium film is developed. The films deposited at 200°C have (002) preferred orientation, and the films deposited at 450°C have a mixed (100) and (101) texture, due to the different growth mechanisms of surface energy minimization and recrystallization, respectively. The peak positions and the full widths at half maximum (FWHMs) of erbium diffraction lines (100), (002), and (101) shift towards higher angles and decrease with the increasing substrate temperature in a largely uniform manner, respectively. Also, the lattice constants decrease with increasing temperature. The transition in the film stresses can be used to interpret the changes in peak positions, FWHMs, and lattice constants. The stress is compressive for the as-growth films, and is counteracted by the tensile stress formed during the process of temperature cooling to room temperature. The tensile stress mainly originates from the difference in the coefficients of thermal expansion of the substrate-film couple.     

氢同位素化合物TiH2,TiD2和TiT2的电子振动近似理论方法

根据原子分子反应静力学和群论,确定TiH2,TiD2和TiT2的基电子状态为3A2.应用基函数6-311G**和密度泛函理论B3P86方法,全电子计算了氢同位素分子及其钛化物的能量E、定容热容Cv和熵S.应用电子振动近似理论,即用单个分子TiH2,TiD2和TiT2中的电子和振动能量和熵近似代表他们处于固态时的能量和熵. 计算所得到的金属钛的氢化热力学函数ΔH0,ΔS0,ΔG0以及平衡压力与温度的关系,与文献符合很好,这表明电子振动近似理论的可应用性,选用金属钛作为中子靶是很正确的.     

钛吸／放氚的热力学特性

在金属测试系统上进行了钛（Ti）吸收和解吸氚（T）的热力学初步实验研究。加热氚化铀床，放出一定量氚气，记录平衡压力；加热样品至预定温度后恒温；将主管道中的氚气引入样品室，记录引入氚气后的平衡压，由系统中气体压力变化计算样品的吸氚量，以测定氚化过程中的p-C-T曲线。而解吸p-C-T曲线则是将接近饱和的样品温度恒定，记录平衡压力。关闭样品室阀门，用铀床回收管道里的气体后抽真空，然后再打开样品室阀门，让钛解吸，记录平衡压力，计算钛氚原子比。如此循环直至氚接近完全解吸。     

第一性原理计算α-ScDx(D=H,He)的弹性常数

本文采用第一性原理方法研究了α相钪氢化合物(α-ScH _x )和α相钪氦化合物(α-ScHe _x )的弹性常数,其中x=0,1/4,1/8,1/32表示H原子和He原子在α-ScD_x(D=H,He)中的浓度.研究结果表明,对于钪,氢和氦对晶体的弹性性质的影响截然不同.钪氢化合物晶体的弹性常数基本上随着晶体中氢的浓度增加而增加,这跟实验测量得出的结论一致;然而,钪氦化合物体系的弹性常数几乎随着氦浓度的 关键词： 第一性原理 弹性常数 x')" href="#">α-ScH _x x')" href="#">α-ScHe _x     

锆-氚反应热力学特性

<正>利用金属氢化物可以方便地对氢同位素氕、氘、氚进行泵输、转移、固态吸附贮存、功能薄膜制造等。目前应用较成熟的有铀[1]、钛[2]、锆钴合金[3]等材料。锆与钛是属于同一族的金属元素,也是一种吸氢密度很高的功能材料,目前国内外已有较多关于氢在锆中固溶[4]、扩散[5-6]等方面的报道,但有关锆吸氚性能     

氘化及氦离子注入对钪膜的表面形貌和相结构的影响

采用XRD, SEM, AFM等详细研究了氘化及氦离子注入对钪膜的表面形貌和相结构的影响. 结果表明,在单晶硅及抛光Mo基片上制备的钪膜均具有(002)晶面择优取向;钪膜氘化后表面会出现大量孔洞, 氘化后氘化钪(ScD₂)晶粒长大,但内部会残留少量未完全氘化反应的晶粒尺寸较小的 ScD_0.33/Sc晶粒;氦离子注入对钪及氘化钪的表面形貌没有明显影响, 离子注入的氦将在钪及氘化钪晶格中聚集成泡,导致氦离子注入层中的钪及氘化钪衍射峰向低角度偏移, 并且氦泡的聚集具有择优取向性.