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.     

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.     

Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters He_nV_m (n, m=0-4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy. The binding energies of an interstitial He atom and an isolated vacancy to a He_nV_m cluster are also obtained from the calculated formation energies of the clusters. We find that the di- and tri-vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters.     

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.     

Athermal migration of vacancies in iron and copper induced by electron irradiation

Abstract

Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times.     

Positron trapping and self-diffusion activation energies in chromium

The activation energy for self-diffusion in chromium is found to be 3.51±0.13 eV from positron trapping measurements. The 4.51 eV activation energy seen in tracer diffusion work is therefore ascribed to divacancies, theQ ₂/Q ₁ ratio being typical of the bcc refractory group. The positron data give 0.55 for the ratioH _1v ^M /H _1v ^F of vacancy migration and formation energies, in agreement with quenching data for tungsten.     

Interaction between impurity nitrogen and tungsten: a first-principles investigation

We investigate the stability, diffusion, and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method, and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site. A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV. The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10^-7exp (-0.72/kT). The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts' law. The concentration of the nitrogen impurity is found to be 4.82×10^-16 Å^-3 at a temperature of 600 K and a pressure of 1 Pa. A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site. There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV. We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten.     

The density of quenched gold

A precision hydrostatic differential method for measuring small density differences of solid bodies was used to determine the activation energy of vacancy formation and migration in quenched gold. The values were found to beE _f =0·76 eV, andE _m =0·51 eV.E _f is substantially lower than the well established value 0·96 eV, whereasE _m is close to the value 0·56 eV determined by Jeannette and Machlin for oxygen-free gold.The concentration of vacancies determined from our measurement is of the same order as the absolute calorimetric determination by DeSorbo.A short communication was read at the Conference on Point Defects in Quenched Metals, ANL, June 1964.     

Copper and native defects in zinc telluride

Zinc telluride crystals were grown from tellurium-rich solutions containing 10¹⁷–10²⁰ cm^?3 atoms of copper. The copper concentrations in these crystals were measured by activation analysis. Hall effect and resistivity measurements were performed. Photoluminescence spectra were also determined. Our interpretation of the different results is that copper brings about both acceptor defects Cu_Zn with a 0·12–0·13 eV ionization energy, and donor defects. The second acceptor level of the zinc vacancy was found to be at 0·15 eV.     

嵌入原子法计算金属钚中点缺陷的能量

钚因放射性衰变而出现老化效应.钚中点缺陷的性质和行为是理解钚老化效应的一个基础和前提.运用分子动力学模拟技术,计算了金属钚中点缺陷和点缺陷团簇的形成能和结合能.其中钚-钚、钚-氦和氦-氦相互作用势分别采用嵌入原子多体势、Morse对势和Lennard-Jones对势.计算结果表明,单个自间隙原子易以〈100〉哑铃状形态存在;间隙氦原子在理想晶格的八面体间隙位置相对较为稳定;氦原子与空位的结合能较大,在钚的自辐照过程中两者易于结合并形成氦-空位团簇;氦-空位团簇的形成能随氦原子数的增加而增大,当氦与空位的数     

Electronic properties of anatase TiO2 doped by lanthanides: A DFT+U study

The effects of mono-doping of 4f lanthanides with and without oxygen vacancy defect on the electronic structures of anatase TiO₂ have been studied by first-principles calculations with DFT+U (DFT with Hubbard U correction) to treat the strong correlation of Ti 3d electrons and lanthanides 4f electrons. Our results revealed that dopant Ce is easy to incorporate into the TiO₂ host by substituting Ti due to its lower substitutional energy (∼−2.0 eV), but the band gap of the system almost keeps intact after doping. The Ce 4f states are located at the bottom of conduction band, which mainly originates from Ti 3d states. The magnetic moment of doped Ce disappears due to electron transfer from Ce to the nearest O atoms. For Pr and Gd doping, their substitutional energies are similar and close to zero, indicating that both of them may also incorporate into the TiO₂ host. For Pr doping, some 4f spin-down states are located next to the bottom of the conduction band and narrow the band gap of the doping system. However, for Gd doping, the 4f states are located in deep valence band and there is no intermediate band in the band gap. The magnetic moment of dopant Gd is close to the value of isolated Gd atom (∼7 μB), indicating no overlapping between Gd 4f with other orbitals. For Eu, it is hard to incorporate into the TiO₂ host due to its very higher substitutional energy. The results also indicated that oxygen vacancy defect may enhance the adsorption of the visible light in Ln-doped TiO₂ system.     

Sites and diffusion for muons and hydrogen in titanium hydrides

Low temperature sites for muons implanted in TiHx have been found to be a mixture of interstitial and substitutional sites, with substitutional occupancy determined by the probability that a muon in an interstitial site will have a vacant nearest neighbor substitutional site. As with ZrHx, activation from the interstitial site is observed below 300 K. From the depolarization rate in the substitutional site, the muon likely displaces the neighboring H atoms by about 0.1 A. Diffusion for the substitutional muons occurs above room temperature with an activation of about 0.38 eV, which is less than the 0.505 eV for hydrogen vacancy motion observed by NMR. To explain this the muon transition rate to a vacancy must be less than that of hydrogen.     

低能原子沉积在Pt(111)表面的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,利用分子动力学方法模拟了六种贵金属原子(Ni,Pd,Pt,Cu,Ag,Au)分别在Pt(111)表面低能沉积的动力学过程.结果表明:随着入射能量从0.1eV升高到200eV,基体表面原子是按层迁移的,沉积过程对基体表面的影响和沉积原子在基体表层的作用均存在两个转变能量(ET1≈5eV,ET2≈70eV).当入射能量低于5eV时,基体表面几乎没有吸附原子和空位形成,沉积原子在基体表层几乎没有注入产生;当入射能量在5—70eV范围内时,沉积原子在基体表层有注入产生,其注入深度小于两个原子层,即为亚注入,此时吸附原子主要由基体表层原子形成,基体表面第三层以下没有空位形成;当入射能量高于70eV时,沉积原子的注入深度大于两个原子层,将会导致表面以下第三层形成空位,并且空位产额随入射能量的升高而急剧增加.基于分子动力学模拟的结果,对低能沉积作用下的薄膜生长以及最优沉积参数的选择进行了讨论.     

Structural properties and diffusion processes of the Cu3Au (0 0 1) surface

The surface relaxation and surface energy of both the mixed AuCu and pure Cu terminated Cu₃Au (0 0 1) surfaces are simulated and calculated by using the modified analytical embedded-atom method. We find that the mixed AuCu termination is energetically preferred over the pure Cu termination thereby the mono-vacancy diffusion is also investigated in the topmost few layers of the mixed AuCu terminated Cu₃Au (0 0 1) surface. In the mixed AuCu terminated surface the relaxed Au atoms are raised above Cu atoms for 0.13 Å in the topmost layer. All the surface atoms displace outwards, this effect occurs in the first three layers and changes the first two inter-layer spacing. For mono-vacancy migration in the first layer, the migration energies of Au and Cu mono-vacancy via two-type in-plane displace: the nearest neighbor jump (NNJ) and the second nearest neighbor jump (2NNJ), are calculated and the results show that the NNJ requires a much lower energy than 2NNJ. For the evolution of the energy requirements for successive nearest neighbor jumps (SNNJ) along three different paths: circularity, zigzag and beeline, we find that the circularity path is preferred over the other two paths due to its minimum energy barriers and final energies. In the second layer, the NN jumps in intra- and inter-layer of the Cu mono-vacancy are investigated. The calculated energy barriers and final energies show that the vacancy prefer jump up to a proximate Cu site. This replacement between the Cu vacancy in the second layer and Cu atom in the first layer is remunerative for the Au atoms enrichment in the topmost layer.     

Mass-spectrometric analysis of diffusion and solubility of helium in cerium-gadolinium ceramics with a submicrocrystalline structure

Diffusion and solubility of helium in Ce_0.8Gd_0.2O_{1.9 − δ} ceramics (δ = 0, 0.015) with a submicrocrystal structure are studied by thermodesorption of helium from preliminarily saturated (in the gas phase) crystals at temperatures of 613 and 673 K in the saturated pressure range 0–21 MPa. It is shown that, in this ceramics (δ = 0), the defect-trap diffusion mechanism operates. The main positions for dissolution are neutral anion vacancies formed as a result of thermal dissociation of impurity-vacancy complexes and saturated up to ∼1 × 10¹⁹ cm⁻³ at P = 6 MPa and T = 673 K. The dissociation energy of the complex and the energy of helium dissolution in the neutral anion vacancy are estimated at ∼2 eV and below −0.3 eV, respectively.     

Radiation defects induced by helium implantation in gold-based alloys investigated by positron annihilation spectroscopy

The formation of gas bubbles in metallic materials may result in drastic degradation of in-service properties. In order to investigate this effect in high density and medium-low melting temperature (T _M) alloys, positron annihilation spectroscopy measurements were performed on helium-implanted gold–silver solid solutions after isochronal annealing treatments. Three recovery stages are observed, attributed to the migration and elimination of defects not stabilized by helium atoms, helium bubble nucleation and bubble growth. Similarities with other metals are found for the recovery stages involving bubble nucleation and growth processes. Lifetime measurements indicate that He implantation leads to the formation of small and over-pressurized bubbles that generate internal stresses in the material. A comprehensive picture is drawn for possible mechanisms of helium bubble evolution. Two values of activation energy (0.26 and 0.53 eV) are determined below and above 0.7T _M, respectively, from the variation of the helium bubble radius during the bubble growth stage. The migration and coalescence mechanism, which accounts for these very low activation energies, controls the helium bubble growth.     

代位合金中的空穴扩散和有序化

本文根据空穴扩散促使有序化的观点导出决定恒温有序化几率的一个公式。这个公式中包括扩散系数,柯诺库夫温度及其他实验都可以直接测定的数量。引用了现有的这些数量的实验数据,证明所提出的有序化几率公式和实验结果是符合的。     

Intrinsic polyatomic defects in Sc2(WO4)3

The intrinsic formation of polyatomic defects in Sc₂(WO₄)₃-type structures is studied by Mott Littleton calculations and Molecular Dynamics simulations. Defects involving the WO₄²⁻ tetrahedron are found to be energetically favorable when compared to isolated W and O defects. WO₄²⁻ Frenkel and (2Sc³⁺, 3WO₄²⁻) Schottky defects exhibit formation energies of 1.23 eV and 1.97 eV, respectively and therefore may occur as intrinsic defects in Sc₂(WO₄)₃ at elevated temperatures. WO₄²⁻ vacancy and interstitial migration processes have been simulated by classical Molecular Dynamics simulations. The interstitial defect exhibits a nearly 10 times higher mobility (with a migration energy of 0.68 eV), than the vacancy mechanism (with a slightly higher migration energy of 0.74 eV) and thus should dominate the overall ionic conduction. Still both models reproduce the experimental activation energy (0.67 eV) nearly within experimental uncertainty.     

金属钨中氦行为的分子动力学模拟

采用分子动力学方法模拟了氦在金属钨中的扩散聚集行为. 首先,建立了氦与钨原子间相互作用势,短程部分采用ZBL势形式,长程部分采用从头算法数据,实现了两者之间的平滑连接. 通过计算氦在钨中不同间隙位的形成能发现,单个氦原子更易存在于金属钨中的四面体间隙位,这与最新的研究成果是一致的. 在400-1200 K的温度范围内,考察了氦原子在金属钨中的扩散行为,获得了扩散迁移能,其值介于实验值和从头算法结果之间. 最后,研究了氦的聚集行为,从能量的角度考察了氦团簇形成初期的生长机理. 研究发现,在氦团簇形成初期,氦团簇对氦的结合能随着氦团簇的生长有逐渐增大的趋势,说明氦团簇吸收氦的能力逐渐增强. 关键词： 氦扩散 氦团簇 辐照损伤 分子动力学模拟     

Helium bubbles in neutron-irradiated copper-boron studied by positron annihilation

The influence of helium, introduced by the ¹⁰B(n, α)⁷Li reaction, on the evolution of defect structure in copper containing a few hundred ppm boron has been studied by detailed positron lifetime and two-photon angular correlation measurements, supplemented by TEM studies. In the as-irradiated state of Cu-B, two lifetime components have been resolved. The shorter lifetime, τ₁, = 167 ps of 97% intensity, has been understood as due to positron trapping at small helium-vacancy complexes, while the longer lifetime τ₂ = 450 ps of 3% intensity is explained as due to helium-free voids. Marked changes in the annihilation characteristics observed at 670 K are interpreted in terms of the nucleation of microbubbles, controlled by thermally activated helium migration to vacancy traps. Corroborative evidence for the onset of helium clustering is obtained from the change in the average size of positron traps as deduced from the smearing of the measured angular correlation spectra. Helium bubbles and helium-free voids coexisting in the system have been distinguished by a three-component analysis of the lifetime spectra. Bubbles are found to be stable beyond the temperature of dissociation of voids. The size and concentration of bubbles, determined independently by TEM measurements, are in accordance with the positron annihilation results in the growth stage. The observed positron lifetime at higher annealing temperatures has been analysed by relating the annihilation rate to helium atom density and helium pressures in bubbles evaluated. These pressures are in satisfactory agreement with the estimates of equilibrium pressures, leading to the conclusion that bubble relaxation occurs by the mechanism of thermal vacancy condensation.