NiAl和Cr材料中H原子间隙的第一性原理计算

通过第一性原理赝势平面波方法研究了氢原子在B2-NiAl和Cr合金中的占位以及对键合性质的影响. H在NiAl的富Al和富Ni八面体间隙杂质形成能分别为-2.365和-2.022eV,而在四面体间隙不稳定. H在Cr的八面体和四面体间隙的杂质形成能分别为-2.344和-2.605eV. H在NiAl中的最稳定位置为富Al八面体间隙,而在Cr中的最稳定位置是四面体间隙. 可以预期H在B2-NiAl/Cr体系中主要占据Cr 的四面体间隙位置. 通过分析原子结构、电荷集居数、价电荷密度以及态密度,讨论了H对B2 关键词： NiAl/Cr双相合金 H原子 第一性原理     

Surface diffusion of lead on tungsten

Field electron microscopy is used to study the surface diffusion of lead on tungsten. A simple method to measure rough values of the diffusion coefficient and its dependence on sub-monolayer coverage is described and tested. In the region around (001) the displacement energy found is about 1.30 eV/atom up to 10¹⁵ atoms/cm² where it decreases to 0.78 eV/atom. In the residual region except (110) this energy at 1.5×10¹⁴ atoms/cm² is 1.22 eV/atom, it decreases at 4 × 10¹⁴ atoms/cm² to 0.61 eV/atom and increases at 10¹⁵ atoms/cm² to 0.78 eV/atom. Corresponding values of the diffusion coefficient D and of the preexponential D₀ are given. The dependence of D on submonolayer coverage is discussed.     

金红石TiO_2中本征缺陷扩散性质的第一性原理计算

基于密度泛函理论的爬坡弹性带方法,对金红石相二氧化钛晶体中钛间隙、钛空位、氧间隙、氧空位4种本征缺陷的扩散特征进行了研究.对比4种本征缺陷在晶格内部沿不同扩散路径的过渡态势垒后发现,缺陷扩散过程呈现出明显的各向异性.其中,钛间隙和氧间隙沿[001]方向具有最小的扩散势垒路径,激活能分别为0.505 eV和0.859 eV;氧空位和钛空位的势垒最小的扩散路径分别沿[110]方向和[111]方向,激活能分别为0.735 eV和2.375 eV.     

Atomistics of helium diffusion in copper and tungsten

Using previously determined interatomic potentials, the activation energy for migration of a single substitutional helium atom in copper and tungsten has been determined. The mechanism of migration involves the jump of the helium atom out of the vacancy concurrent with the jump of a host atom into that vacancy. The helium then occupies the vacant site created by the jumping host atom, resulting in a substitutional helium at a distance of √2 r ₀ (√3r ₀) from its original site in copper (tungsten). The rate-limiting step in the process is found to be the jump of the helium out of the vacancy, the activation energy for which is 2.15 eV in copper and 4.69 eV in tungsten.     

Effect of various components of slightly diluted tungsten-based alloys on the formation of defects in atomic displacement cascade regions: Field-ion microscopic analysis

New complex field-ion microscopic data for the formation of radiation-induced defects in VChV ultrapure tungsten, VA-3 commercial-grade tungsten, and four slightly diluted tungsten-based alloys (W-Hf-C, P39A; W-1.5% ThO₂, VT-15; W-5% Re, VR-5; and W-2% Fe, VZh-2) are reported. Samples were irradiated in an external unit by Ar⁺ and Ni⁺ ions of energy 35 keV. In the experiments, the ion current is kept at j=2.0 μA and the irradiation fluence equals Φt=5×10¹⁴ ions/cm². The clustering of single vacancies in samples irradiated is studied in relation to the impurity concentration and type. The distribution of vacancy clusters over the number of aggregated single vacancies is studied. These distributions are found to differ noticeably inside and outside the depletion zones. The mean lengths of focused substitutional atomic collision chains in samples with different impurity concentrations and types are measured indirectly. From these data, the efficiency of trapping intrinsic interstitials by various impurities in tungsten is estimated.     

He原子掺杂铝材料的第一性原理研究

采用基于第一性原理的平面波超软赝势方法,结合广义梯度近似(GGA),计算了铝及铝晶胞间隙位置掺入He原子后体系的几何结构、电子结构、总体能量和电荷布居值.计算结果表明:随着氦在金属铝中逐渐形成,铝晶胞体系会发生晶格畸变,但总的趋势是He在铝体系的八面体位置的晶格畸变小于其在四面体位置的晶格畸变.He在铝晶胞八面体和四面体间隙的杂质形成能分别为1.3367 eV和2.4411 eV.由此可知,He在铝晶胞中最稳定位置是八面体间隙位置.同时,文中还从原子尺度层面分析了He原子在铝晶胞中的占位及其键合性质,讨论 关键词： 铝材料 第一性原理 形成能     

Influence of impurity hydrogen on the structure and properties of bulk Li and pressure effects

The structure and properties of a 16-atom body-centered cubic lithium cell with an interstitial hydrogen atom are studied using a pseudopotential-plane-wave method within the density functional theory at 0 K and high pressures. The host lattice is dramatically distorted by the introduction of H. Although the hydrogen atom is stable at the tetragonal site in perfect bcc host lattice, it favors the octahedral site formed by six non-equivalent Li atoms after full relaxation of the cell, showing P4/mmm symmetry within the pressures ranging from 0 to 6 GPa. The lattice ratio (a/c) changes irregularly with external pressure at about 3 GPa. The hydrogen band lies in the bottom of the valence band, separated by a gap from the metallic bands, illustrating the electronegativity of hydrogen. High reflectivity in the low frequency area induced by the impurity hydrogen is observed when only interband transitions are taken account of. A dip in reflectivity due to parallel band transitions is observed at ∼0.4 eV. Another dip at ∼4.3 eV appears when external pressure increases over 4 GPa.     

Subthreshold sputtering at high temperatures

The sputtering of tungsten from a target at a temperature of 1470 K during irradiation by 5-eV deuterium ions in a steady-state dense plasma is discovered. The literature values of the threshold for the sputtering of tungsten by deuterium ions are 160–200 eV. The tungsten sputtering coefficient measured by the loss of weight is found to be 1.5×10^?4 atom/ion at a deuterium ion energy of 5 eV. Previously, such a sputtering coefficient was usually observed at energies of 250 eV. The sputtering is accompanied by a change in the target surface relief, i.e., by the etching of the grain boundaries and the formation of a wavy structure on the tungsten surface. The subthreshold sputtering at a high temperature is explained by the possible sputtering of adsorbed tungsten atoms that are released from the traps around the interstitial atoms and come to the target surface from the space between the grains. The wavy structure on the surface results from the merging of adsorbed atoms into ordered clusters.     

Annealing of point defects in p-type germanium after electron irradiation at liquid nitrogen temperature

Annealing of radiation induced defects in p-type germanium was studied by measuring Hall coefficient and conductivity. The dopant was gallium or indium. It was concluded that the annealing stage between 80° and 140°K is caused by migration of the vacancy to the sink of an impurity atom. In this stage the vacancy migrates to a substitutional impurity atom and makes an association. The activation energy of the stage was found tO be 0.1 ev ad it is regarded to be that of the vacancy migration. The model for the annealing stage which occurs in the range 220 to 270°K is proposed as follows: An interstitial impurity atom migrates to a substitutional impurity atom and makes an association. From the activation energy of the stage, the migration energy of the interstitial impurity atom was concluded to be about 0.4 eV for gallium and 0.7 eV for indium atoms.     

Lattice locations and electric field gradients of boron implanted into vanadium

Polarised emitting¹²B nuclei were recoil implanted into single crystalline vanadium atT=305 K. radiation detected nuclear magnetic resonance measurements showed that two implanation sites occur simultaneously which were identified as the substitutional site and an interstitial site with axial symmetry. Extensive cross-relaxation measurements were performed on¹²B in both lattice positions. By this means the interstitial site could be identified as the octahedral one. The impurity induced electric field gradients at nearest and at next nearest⁵¹V neighbours about¹²B could be determined for both implantation sites.     

Boron diffusion in bcc-Fe studied by first-principles calculations

The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B–monovacancy complex mechanism, and the B–divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D_0= 1.05 ×10~(-7)exp(-0.75 e V/k T) m~2· s~(-1), while the diffusion coefficients of the B–monovacancy and the B–divacancy complex mechanisms are D_1= 1.22 × 10~(-6)f1exp(-2.27 e V/k T) m~2· s~(-1)and D_2≈ 8.36 × 10~(-6)exp(-4.81 e V/k T) m~2· s~(-1), respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe–3%Si–B alloy(bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.     

Defects in ion-implanted hcp-titanium: A first-principles study of electronic structures

The electronic structures of hexagonal closed-packed (h.c.p) titanium containing a vacancy and krypton impurity atoms at various insertion sites are calculated by first-principles methods in the framework of the density-functional theory (DFT). The density of states (DOS) for titanium containing a vacancy defect shows resonance-like features. Also, the bulk electron density decreases from ∼0.15/ų to ∼0.05/ų at the vacancy centre. Electronic structure calculations have been performed to investigate what underlies the krypton site preference in titanium. The DOS of the nearest-neighbour (NN) titanium atoms to the octahedral krypton appears to be less distorted (relative to pure titanium) when compared to the NN titanium atoms to the tetrahedral krypton. The electronic density deformation maps show that polarization of the titanium atoms is stronger when the krypton atom is located at the tetrahedral site. Since krypton is a closed-shell atom, thus precluding any bonding with the titanium atoms, we may conclude that the polarization of the electrons in the vicinity of the inserted krypton atoms and the distortion of the DOS of the NN titanium atoms to the krypton serve to indicate which defect site is preferred when a krypton atom is inserted into titanium. Based on these considerations, we conclude that the substitutional site is the most favourable one, and the octahedral is the preferred interstitial site, in agreement with recent DFT calculations of the energetics of krypton impurity sites.     

Model studies of the interaction of h atoms with bcc iron

Ab initio/effective core potential cluster studies are reported for the interaction of H atoms with bcc iron. The calculations use a one-electron ECP based on the 4s¹3d⁷ state of the Fe atom. Two-fold and four-fold sites on the (100) surface as well as octahedral, tetrahedral, and trigonal interior sites were studied. Four-fold surface sites are found to be bound by ~1.5 eV with the H atom ~ 0.5a₀ above the surface. Penetration of the surface at a four-fold site involves movement toward a second layer atom and is expected to be unfavorable. Two-fold surface sites have small binding energies ～ 0.25 eV. Penetration of the surface at this site involves movement toward a tetrahedral interior site and is downhill in energy. Tetrahedral interior sites are found to be bound by ～1.3 eV and are a minimum on the potential energy surface. Octahedral sites are a maximum on the potential energy surface and are estimated to be ～ 0.2 eV higher (including lattice relaxation effects). Trigonal sites are found to be a saddle point connecting adjacent tetrahedral sites and this pathway leads to an estimated barrier to diffusion of ～ 0.1 eV (including lattice relaxation effects). The volume expansion for a H atom in a tetrahedral site is calculated to be 21%.     

Nitrogen diffusion parameters in ion-implanted tungsten single crystals

Diffusion of nitrogen implanted in single-crystal tungsten was studied in the temperature range 700–820° C. Measurements were carried out using a method of nondestructive determination of diffusivities (developed by the authors) from the dynamics of variation in the surface impurity concentration. The initial distribution and diffusion profiles for various annealing times were determined by secondary ion mass spectrometry. The relative surface concentration of nitrogen was measured by Auger electron spectroscopy. Several fluxes of impurity atoms in the surface region of ion-doped tungsten were experimentally detected to exist. Under the assumption that the fluxes interact with each other, the temperature dependences of the nitrogen diffusivities in the flux associated with dislocations generated by ion implantation and in the flux associated with the bulk diffusion mechanism were determined. Nitrogen diffusion is characterized by a rather low activation energy, namely, 0.15 and 0.75 eV for dislocation and bulk mechanisms, respectively.     

Molecular dynamics simulation on boron diffusion in diamond

The atomic-scale diffusion mechanism of boron in diamond is investigated by molecular dynamics simulation. A substitutional boron atom diffuses to the self-interstitial site when there exists a self-interstitial carbon atom in its nearest tetrahedral center and the system temperature is high. More important, the bond between boron and the self-interstitial carbon atom is never broken during the diffusion process, indicating that B_s-C_i pairs diffuse in the lattice by the interstitial mechanism. The results suggest that boron diffusion is mediated by carbon self-interstitial and not by the vacancy mechanism. In addition, the estimated activation energy and the diffusion exponential prefactor of boron diffusion in diamond are found to be 0.23 eV and 1.123×10⁻⁶cm²/s, respectively.     

Trapping of helium atom by vacancy in tungsten: a density functional theory study

The interaction between helium (He) atom and vacancy defect in tungsten (W) has been investigated by using first-principles simulations. We have obtained that the most stable site for He in tungsten is the substitutional position because He can keep its own electronic structure at this position. In the studied tungsten system, vacancy can act as a trapping center for surrounding He atom with negative trapping energy. The migration behaviors of He atom at tetrahedral interstitial site in W, which can be trapped by vacancy but the final position is almost unchanged comparing with its initial position through structural relaxation, have been predicted and discussed. It is also found that single He atom prefers to go through an octahedral site rather than through a direct path to the vacancy, and the stronger the interaction between He atom and vacancy is, the lower the migration barrier will be.     

Energy dependence of electron-induced radiation damage in tungsten

Abstract

The energy dependence of low dose damage production in commercial and high purity polycrystalline tungsten wires was studied near 350 K with 1.6 to 2.4 MeV electrons. From resistivity measurements at 291 K the threshold energy for the onset of observable damage was determined as 50 × 2 eV. An ‘effective’ threshold of 52 ±2 eV was also determined by directly fitting the energy dependence of the damage rates to theoretical displacement cross sections calculated from step-function displacement probabilities. A decrease of two orders of magnitude in impurity content reduced damage rates by about a factor of two but did not affect threshold. These results combined with current defect recovery models for tungsten, low temperature threshold data, and computer-calculated bcc damage theory suggest: (1) Observed damage consisted of equal concentrations of vacancies and impurity-trapped Stage I free interstitials. (2) Across Stage II (100 K to 600 K) onset threshold should be within 50 ±2 eV. (3) Minimum recoil energy required for free interstitial production near 0 K is 53 ± 5 eV. (4) Threshold has little dependence on crystal direction. An empirical method is presented for predicting threshold energies in the bcc transition metals by assuming the directional dependence of threshold is directly proportional to that of Young's modulus. By the use of one universal proportionality constant (1.2 × 10^?11 eV.cm²/dyne), thresholds for a number of metals and directions are calculated and shown to have significantly better agreement with experiment than the best available theoretical estimates.     

Nitrogen-Doped Chemical Vapour Deposited Diamond： a New Material for Room-Temperature Solid State Maser

Electron spin resonance （ESR） in polycrystalline diamond films grown by dc arc-jet and microwave plasma chemical vapour deposition is studied. The films with nitrogen impurity concentration up to 8 × 10^18 cm^-3 are also characterized by Raman, cathodoluminescence and optical absorption spectra. The ESR signal from P1 centre with g-factor of 2.0024 （nitrogen impurity atom occupying C site in diamond lattice） is found to exhibit an inversion with increasing the microwave power in an H102 resonator. The spin inversion effect could be of interest for further consideration of N-doped diamonds as a medium for masers operated at room temperature.     

氧原子在Zr(0001)表面附近的扩散

在密度泛函理论计算的基础上,利用微动弹性带（nudged elastic band）方法研究了氧原子在Zr（0001）表面附近的扩散.首先计算了氧原子从稳定的表面面心立方（SFCC）位置向表面六角密排位置的扩散激活能（0.77 eV）;然后计算了氧原子从稳定的SFCC位置扩散到表面下第1层与第2层之间的八面体间隙位置,再继续向表面下第2层与第3层之间的八面体间隙位置扩散的激活能,在此过程中氧原子需克服两个能垒,其激活能分别为2.14和2.57 eV.结果表明,氧原子在Zr（0001）表面上方的扩散比较容易,而氧原子向Zr（0001）表面下的扩散相对较难. 关键词： Zr（0001）表面 微动弹性带 氧的扩散