Long Xing-gui

Simulation of Helium Behaviour in Titanium Crystals Using Molecular Dynamics

The behaviour of helium in Ti crystals at 300 K has been investigated by means of the molecular dynamics. The study is focused on the influences of He–Ti interaction on the aggregation of helium atoms in the substrate. When a Born–Mayer potential is used to describe the He–Ti interaction, the He atoms are unable to cluster with each other due to the weak bridge barrier that cannot trap the helium atoms, Whereas using a He–Ti potential that is constructed by fitting the ab initio pairwise He–Ti potential, the clustering of He atoms can be observed. The results indicate that suitable He–Ti potential plays an important role in the formation of He clusters in metals. Moreover, it is noted that the shape of the formed He cluster is irregular, and the produced defect prefers to congregating on one side of the He cluster rather than spreading symmetrically around it.

First-Principles Study of Hydrogen Impact on the Formation and Migration of Helium Interstitial Defects in hcp Titanium

We present a first-principles study of the effects of hydrogen on helium behavior in hcp titanium. The calculation indicates that the dissolved H atoms in hcp Ti change the formation energy of the interstitial He atom, but they do not change the energetically favorable occupying site of the He atom, i.e., the tetrahedral site is more favorable than the octahedral site. The impacts of H on the formation of interstitial He defects are directly related to the atomic environment around H atoms and their positions relative to interstitial He atoms as well. For He diffusion, a tetrahedral interstitial He atom can more easily migrate along the indirect tetrahedron-octahedron-tetrahedron path than the direct path of tetrahedron-tetrahedron. When a H atom exists in the first neighbor octahedral site from the He, the activation energy for He atom diffusion is 0.46 eV, which is higher than that of the He atom diffusion in perfect crystal, 0.41 eV. Increasing the number of H atoms to two, He diffusion needs much higher activation energy. This suggests that the H atoms around interstitial He may impede the migration of interstitial He atom in hcp Ti.

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 A/pulse at 2 Hz to 0.0189 A/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.

Ab initio Study of He Stability in hcp-Ti

The stability of He in hcp-Ti is studied using the ab initio method based on the density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms is employed to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.

Effects of Substrate Temperature on Helium Content and Microstructure of Nanocrystalline Titanium Films

Helium-charged nanocrystalline titanium films have been deposited by He?Ar magnetron co-sputtering. The effects of substrate temperature on the helium content and microstructure of the nanocrystalline titanium films have been studied. The results indicate that helium atoms with a high concentration are evenly incorporated in the deposited titanium films. When the substrate temperature increases from 60?C to 350?C while the other deposition parameters are fixed, the helium content decreases gradually from 38.6?at.% to 9.2?at.%, which proves that nanocrystalline Ti films have a great helium storage capacity. The 2? angle of the Bragg peak of (002) crystal planes of the He-charged Ti film shifts to a lower angle and that of (100) crystal plane is unchanged as compared with that of the pure Ti film, which indicates that the lattice parameter c increases and a keeps at the primitive value. The grain refining and helium damage result in the diffraction peak broadening.

氢分子在Cu (111) 表面吸附与解离的第一性原理研究

采用基于密度泛函理论的第一性原理对氢分子与Cu (111) 表面的相互作用进行了研究。计算结果表明氢分子是否解离取决于氢分子距表面的初始距离和其初始构型。当氢分子垂直于Cu (111) 表面放置时，在距离表面0.37~4.0 A范围内，氢分子与Cu (111) 表面相互作用后均不会解离，物理吸附在Cu (111) 表面；当氢分子平行于Cu (111) 表面放置时，有的氢分子解离成氢原子后化学吸附于表面六角 (hcp) 或面心 (fcc) 位。氢分子在桥位 (bri) 并沿[211]方向平行靠近Cu (111) 表面时，氢分子解离的临界距离约为1.35 A，其他情况下在0.65~0.85 A之间。

Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 300K. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium–titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.

Hydrogenation Properties of Zr Films Under Various Conditions of Hydrogen Plasma

The hydrogenation properties of Zr samples with and without an Ni overlayer under various plasma conditions were investigated by means of non-Rutherford backscattering and elastic recoil detection analysis. The theoretical maximum hydrogen capacity, 66.7 at%, could be achieved at a hydrogen absolute pressure of ~2 Pa and a substrate temperature of ~393 K for a plasma irradiation of only 10 min; this was significantly greater than that for gas hydrogenation under the same hydrogen pressure and substrate temperature. It was also found that the C and O contamination on the sample surface strongly influences the hydrogenation, and that the maximum equilibrium hydrogen content drops dramatically with the increasing total contamination. In addition, the influence of the Ni overlayer on the plasma hydrogenation is discussed.