On the interaction between a vacancy and self-interstitial atom clusters in metals

Atomic-scale computer simulation is used to study the interaction between a vacancy and a cluster of self-interstitial atoms in metals with hcp, fcc and bcc crystal structure: α-zirconium, copper and α-iron. Effects of cluster size, atomic structure, dislocation nature of the cluster side and temperature are investigated. A vacancy can recombine with any interstitial in small clusters and this does not affect cluster mobility. With increasing sizes clusters develop dislocation character and their interaction with vacancies depends on whether the cluster sides dissociate into partial dislocations. A vacancy recombines only on undissociated sides and corners created with undissociated segments. Vacancies inside the cluster perimeter do not recombine but restrict cluster mobility. Temperature enhances recombination by either increasing the number of recombination sites or assisting vacancy diffusion towards such sites. The results are discussed with relevance to differences in irradiation microstructure evolution of bcc, fcc and hcp metals and higher level theoretical modelling techniques.     

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons

We investigate the thermal transport properties of armchair graphene nanoribbons (AGNRs) possessing various sizes of triangular vacancy defect within a temperature range of 200–600 K by using classical molecular dynamics simulation. The results show that the thermal conductivities of the graphene nanoribbons decrease with increasing sizes of triangular vacancy defects in both directions across the whole temperature range tested, and the presence of the defect can decrease the thermal conductivity by more than 40% as the number of removed cluster atoms is increased to 25 (1.56% for vacancy concentration) owing to the effect of phonon–defect scattering. In the meantime, we find the thermal conductivity of defective graphene nanoribbons is insensitive to the temperature change at higher vacancy concentrations. Furthermore, the dependence of temperatures and various sizes of triangular vacancy defect for the thermal rectification ration are also detected. This work implies a possible route to achieve thermal rectifier for 2D materials by defect engineering.     

A stochastic theory for clustering of quenched-in vacancies—IV. Continuum model applied to the formation of stacking fault tetrahedra and vacancy loops

The continuum model for the growth of clusters developed in the previous paper (paper III) is applied to the formation of stacking fault tetrahedra in quenched gold and the formation of faulted vacancy loops in quenched aluminium. The results of the theory namely the distribution of the clusters as a function of their size and time, and the average size and the total density of the clusters as a function of time and the ageing temperature are shown to be in good agreement with the experimental results.     

The role of quenched‐in vacancies for the decomposition of aluminium alloys

The very early stages of decomposition during room temperature storage, i.e. just a few minutes after quenching, are investigated by positron annihilation lifetime spectroscopy for both an AlMgSi alloy and an AlCuMg alloy. It turns out that by freezing the decomposition kinetics during measurements we can detect vacancy–solute atom pairs. The formation of larger solute clusters with structural vacancies is seen by an increase of the mean positron lifetime in the course of storage at room temperature (RT). Earlier findings concerning aging at RT were unable to discover this effect. The detected changes are interpreted in terms of cluster formation. Thus we show that positron annihilation spectroscopy (PAS) is one of the very few methods to access early stages of decomposition in metallic alloys. Moreover, the lower limit of the concentration of quenched‐in vacancy‐like defects is calculated to be at least 2 × 10^–5 per atom. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Study of scanning tunneling microscopy images and probable relaxations of the SrTiO3(100) surface by electronic structure calculations

Partial electron density plots were calculated for a model SrTiO₃(100) surface with √5 × √5 ordered oxygen vacancy to examine why the bright spots of the scanning tunneling microscopy (STM) images of SrTiO₃(100) observed in ultrahigh vacuum (UHV) correspond to the oxygen vacancy sites. Possible dependence of the image on the polarity and magnitude of the bias voltage was also discussed on the basis of partial electron density plot calculations. Our study strongly suggests that the UHV STM imaging involves the lowest-lying d-block level of every two Ti³⁺ centers adjacent to an oxygen vacancy, the tip-sample distance involved in the UHV STM experiments is substantially larger than that involved in typical ambient-condition STM imaging, and the Ti⁴⁺ and Ti³⁺ sites of SrTiO₃(100) are reconstructed.     

Implanted muon study of superlattice ordering in palladium hydride PdH0.64

The superlattice ordering transition in PdH_0.64 is detected by implanted muon spectroscopy. The temperature dependence around 50K of the static μSR depolarisation rate, measured in low transverse magnetic field in a polycrystalline sample, indicates appropriate changes in the average number of nearest neighbour protons. These measurements establish the similarity of the proton-proton and muon-proton interactions within the interstitial lattice. The implanted muons reveal the onset of short range order as the transition is approached and, to the extent that vacancy sites are available, participate in the predicted structure below the critical temperature.     

Bose-Einstein condensation of incommensurate solid 4He

It is pointed out that the simulation computation of energy performed so far cannot be used to decide if the ground state of solid 4He has the number of lattice sites equal to the number of atoms (commensurate state) or if it is different (incommensurate state). The best variational wave function, a shadow wave function, gives an incommensurate state, but the equilibrium concentration of vacancies remains to be determined. We have computed the one-body density matrix in solid 4He for the incommensurate state by means of an exact ground state projector method in which incommensurability occurs spontaneously. We find a vacancy induced Bose-Einstein condensation of about 0.23 atoms per vacancy at a pressure of 54 bar. This means that bulk solid 4He is supersolid at low enough temperature if the exact ground state is incommensurate.     

Electromigration of Small Vacancy Clusters on the (100) Copper Surface

The electromigration of small vacancy islands on the Cu(100) surface has been studied using the self-learning kinetic Monte Carlo method. The dependence of the drift velocity of vacancy clusters on their size, temperature of the substrate, and magnitude and direction of the electric current density has been obtained. It has been shown that the dependence of the drift velocity of small clusters on their size has a pronounced oscillatory character. These oscillations are due to the difference in the mechanisms of diffusion of “fast” and “slow” clusters. It has been found that events associated with the diffusion of dimers should be taken into account for the correct simulation of the electromigration of vacancy clusters.     

分子动力学方法研究钛中预存缺陷对氦融合的影响

采用分子动力学方法模拟了在有预存氦空位复合物的体系中氦的迁移和融合,研究了氦融合的各向异性以及氦空位比和氦空位簇大小对氦融合的影响.研究发现:氦迁移的各向异性与体系中是否有氦空位簇无关;氦与氦空位簇的融合主要沿[001]方向;氦二聚物与氦空位簇的融合远快于单个氦原子与氦空位簇的融合.     

The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10, 10) single-wall carbon nanotubes

The influence of vacancy defects and nitrogen doping on the thermal conductivity of typical armchair (10, 10) single-walled carbon nanotubes is investigated using molecular dynamics (MD) simulation. The second-generation reactive empirical bond order potential and Tersoff potential are used to describe the interatomic interactions and the thermal conductivities are calculated using the Müller-Plathe approach (also called non-equilibrium MD simulation). Vacancy defects decrease the thermal conductivity whereas the substitution of nitrogen at vacancy sites improves the thermal conductivity. Quantum correction of the calculated results produces a thermal conductance temperature dependence that is in qualitative agreement with experimental data.     

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.     

不锈钢辐射损伤随温度和剂量的变化(英文)

用重离子辐照模拟和正电子湮没寿命技术研究了改进型316L不锈钢在21 和33 dpa辐照剂量下的辐照损伤在室温到802 °C温度范围随辐照温度变化和室温下0—100 dpa剂量范围随辐照剂量变化. 在580 °C左右实验观察到辐照肿胀峰， 在21 和33 dpa辐照剂量下相应的空位团分别由14和19个空位组成， 尺度分别为0.68 和0.82 nm. 空位团尺寸随辐照剂量增加， 在100 dpa时空位团由8个空位组成， 尺度为0.55 nm. 实验结果表明， 在改进型316L不锈钢中辐照损伤随辐照温度变化更灵敏.     

Hall mobility of undoped n-type conducting strontium titanate single crystals between 19 K and 1373 K

The Hall mobility of undoped n-type conducting SrTiO₃ single crystals was investigated in a temperature range between 19 and 1373 K. Field calculations were used to estimate the influence of sample shape and electrode geometry on the measured values. Between 19 and 353 K samples, which were quenched under reducing conditions, show an impurity scattering behavior at low temperature and high carrier concentrations and a phonon scattering mechanism at room temperature. In this temperature region, no carrier-density-dependent mobility was found. In conjunction with measurements of the mass difference before and after reoxidation, the oxygen deficiency and the oxygen vacancy concentration could be determined. The oxygen vacancies proved to be singly ionized. Above 873 K, Hall mobility and carrier concentration had been determined as a function of both oxygen partial pressure and temperature for the first time. In this temperature range the mobility does not depend on carrier concentration, but shows aT ^–1.5 dependence.     

铝中空位形成能计算时的原胞尺寸等参数效应

使用第一原理赝势法计算简单金属铝中空位的形成能，详细讨论空位形成能的理论计算值与所用超原胞大小、k点数等参数的关系.结果显示，使用第一原理的超原胞方法计算单个空位的形成能时，超原胞的大小应取到百余个原子.用108个原子的超原胞进行计算时，所得结果与实验值符合很好. 关键词：     

Vacancies in metals: from first-principles calculations to experimental data

We have revealed, and resolved, an apparent inability of density functional theory, within the local density and generalized gradient approximations, to describe vacancies in Al accurately and consistently. The shortcoming is due to electron correlation effects near electronic edges and we show how to correct for them. We find that the divacancy in Al is energetically unstable and we show that anharmonic atomic vibrations explain the non-Arrhenius temperature dependence of the vacancy concentration.     

Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO(3): LDA + U study

We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction in free-carrier densities, the appearance of characteristic optical spectra, and the decrease in vacancy mobility. The high stability against the vacancy migration also suggests the physical reality of the vacancy cluster.     

Internally consistent verification of mean-field models for aggregation using large-scale molecular dynamics

The underlying atomistic mechanisms that govern vacancy aggregation in crystalline silicon are probed using a parametrically consistent, two-scale approach. The essential ingredient in this framework is a direct, quantitative comparison between the predictions of atomistic and continuum simulations for the transient size distribution of vacancy clusters. The former is carried out with parallel molecular dynamics simulation of a silicon system containing 215?000 atoms and 1000 vacancies. The continuum model is based on a sequence of coupled Master equations and is parametrized based on the same empirical potential used to perform the atomistic aggregation simulation. An excellent representation of the cluster size distribution can be obtained with consistent parameters only if the relevant physical mechanisms are captured correctly. The inclusion of vacancy cluster diffusion and a model to capture the dynamic nature of cluster morphology at high temperature are necessary to reproduce the results of the large-scale atomistic simulation. Finally, the continuum model is used to investigate cluster evolution for longer times, which are relevant for process simulation of defect-optimized silicon substrates for microelectronic device fabrication.     

Ordering kinetics in α-Cu-Al alloys (phenomenologically analogous to glass transition)

αCu-A1 alloys show short-range ordering which is phenomenologically equivalent to the glass transition. To explain the specific heat versus temperature curves, a model is derived which describes the time dependence of the vacancy concentration as well as the arrangement of atoms and vacancies in binary alloys, The model takes into account the exchange of sites between atoms and vacancies with a jump rate that depends only on their immediate environment. The general theory thus developed, which includes a s a special case the state of thermal equilibrium, can reproduce satisfactorily the temperature dependence of the specific heat and electrical resistivity in the vicinity of the region analogous t o the glass transition.     

利用正电子湮没技术研究钾掺杂钨合金中的缺陷

钨合金中钾的掺杂会引入大量的缺陷,如尺寸几十纳米的钾泡、高密度的位错以及微米量级的晶粒带来的晶界等,这些缺陷的浓度和分布直接影响合金的服役性能.本文运用正电子湮没谱学方法研究钾掺杂钨合金中的缺陷信息,首先模拟计算了合金中各种缺陷的正电子湮没寿命,发现钾的嵌入对空位团、位错、晶界等缺陷的寿命影响很小;然后测量了不同钾含量掺杂钨合金样品的正电子湮没寿命谱,建立三态捕获模型,发现样品中有高的位错密度和低的空位团簇浓度,验证了钾对位错的钉扎作用,阐述了在钾泡形成初期是钾元素与空位团簇结合并逐渐长大的过程;最后使用慢正电子多普勒展宽谱技术表征了样品中缺陷随深度的均匀分布和大量存在,通过扩散长度的比较肯定了钾泡、晶界等缺陷的存在.     

Molecular dynamics simulation of displacement damage in 6H-SiC

ABSTRACT

As a new generation of low-loss components, 6H-SiC is widely used in optoelectronic devices, electronic devices and other fields, especially in high temperature and strong radiation environment. Radiation will lead to a great large of defects generated in the material, then forming permanent displacement damage which will result in performance down or failure. In this paper, the molecular dynamics method was used to study the spatial distribution of defects and the effect of temperature and PKA energy on the various properties of the point defects. The main contributions were the evolution of defects in 6H-SiC crystal, the influence of PKA energy and temperature on the defect distribution and the number of point defect. In this paper, the spatial distribution of point defects in 6H-SiC crystal after PKA incidence was obtained, the recombination rate under four kinds of energy PKA was calculated, and the effect of temperature and incident PKA energy on the number of defects, the rate of the vacancy cluster and the rate of vacancy defects at steady state were investigated. The results show that the number of defects at steady-state increases linearly with the increase of incident PKA energy, the effect of temperature and energy on defects producing and the rate of clusters are insignificant.