Migration behaviour of vacancies and damage structure recovery in a Fe-based Fe-Cr-Mn-Cu-Mo multi-component alloy

ABSTRACT

A Fe-based multi-component alloy, 60Fe-12Cr-10Mn-15Cu-3Mo, which presents higher yield stress than typical stainless steels (such as 304, 316, and 340), was used to investigate the thermal stability of irradiation-induced defects. Neutron irradiation was carried out at approximately 323 and 643?K using up to 1.3 × 10^?3 and 4.5 × 10^?4 dpa (displacements per atom), respectively. While no defects were accumulated at the high temperature of 643?K, single vacancies were formed after irradiation at the low temperature of 323?K to 1.3 × 10^?3 dpa, and the vacancies became mobile at 423?K. As a result, vacancy clusters were formed. However, as the annealing temperature increased the size of vacancy clusters decreased. Coincidence Doppler broadening measurements indicated that Cu precipitates were the sites of vacancy cluster formation, and the recovery of vacancy clusters became prominent while annealing the irradiated sample at temperatures higher than 423?K. Recovery of vacancy clusters at 573?K, which was not a high temperature, was also observed even in the sample that was irradiated using 2.5?MeV Fe ions at room temperature to 0.6 dpa at damage peak.     

Positron annihilation study of the annealing behaviour of alpha induced defects in tungsten

Abstract

Positron lifetime and Doppler broadening measurements have been performed on alpha-irradiated tungsten to study the evolution of defects during isochronal annealing from 100°C to 1050°C. Vacancy-impurity complexes dissociate at the earlier stages and release the vacancies. Monovacancies start migrating at 400°C. The vacancy clusters coarsen to form microvoids in the region from 350°C to 650°C and remain stable upto 750°C. Some of the clusters collapse into vacancy loops. Dislocation/vacancy loops and microvoids start annealing around 750°C. The role of impurities and grain boundaries on the annealing behaviour of the defects is also discussed.     

Vacancies effect on the mechanical properties in B2 FeAl intermetallic by the first-principles study

ABSTRACT

The geometric structures, electronic and mechanical properties of the high vacancy concentration intermetallic FeAl (experimental value: 3.3 at.% at 1451?K) were investigated by first-principles calculations based on density functional theory. The FeAl structures of different vacancy concentration with minimum energy were addressed, which shows that vacancies of iron (V_Fe) are more favourable and tend to gather together. For mechanical properties, both Young's modulus and elastic constants show an overall downward trend as vacancy concentration increases, but increase abnormally with the vacancy concentration ranging from 3.7 at.% to 5.6 at.%. All can be explained by the strength of Al–Fe bond, in other words, the Al–Fe interaction. Interestingly enough, intermetallic FeAl shows a transfer from the brittle manner to ductile manner, which also behaves as an important feature of FeAl in experiments. All the mechanical properties agree well with experimental data, indicating the reasonable vacancy model of FeAl intermetallic.     

Effect of oxygen vacancy on Cu(111)/ZnO interface

ABSTRACT

Using the first-principles calculation, we explore the interfacial characteristics of ZnO monolayer on the Cu(111) surface with and without oxygen vacancy. It is found that electrons transfer from the Cu substrate towards the ZnO monolayer and the different position of O atoms relative to the Cu surface determine the interfacial interaction and then turn a flat graphitic ZnO monolayer into an asymmetrical dumpling structure. The oxygen vacancy is not only the result of substrate stabilisation effect but also strengthen the interfacial interaction to make charge transfer mechanism and dumpling effect dominant to the compression effect, thus resulting in an overall increase of Cu work function and the decreasing of potential step.     

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.     

Positron annihilation study of the vacancy clusters in ODS Fe–14Cr alloys

Abstract

Oxide dispersion strengthened Fe14Cr and Fe14CrWTi alloys produced by mechanical alloying and hot isostatic pressing were subjected to isochronal annealing up to 1400 °C, and the evolution and thermal stability of the vacancy-type defects were investigated by positron annihilation spectroscopy (PAS). The results were compared to those from a non-oxide dispersion strengthened Fe14Cr alloy produced by following the same powder metallurgy route. The long lifetime component of the PAS revealed the existence of tridimensional vacancy clusters, or nanovoids, in all these alloys. Two recovery stages are found in the oxide dispersion strengthened alloys irrespective of the starting conditions of the samples. The first one starting at T > 750 °C is attributed to thermal shrinkage of large vacancy clusters, or voids. A strong increase in the intensity of the long lifetime after annealing at temperatures in the 800–1050 °C range indicates the development of new vacancy clusters. These defects appear to be unstable above 1050 °C, but some of them remain at temperatures as high as 1400 °C, at least for 90 min.     

A novel optical property induced by MO,S vacancy and V-doped in monolayer MoS2

The electronic structure and optical properties of Mo, S vacancy and V doping in MoS₂ monolayer will be investigated through first-principles calculations based on the density functional theory. The results indicate that the MoS₂ with Mo, S vacancy and V doping (Mo₁₄VS₃₂, Mo₁₅VS₃₁ and Mo₁₄VS₃₁) will gain the property of magnetic semiconductor with the magnetic moment of 1 μB, 1 μB and 0.95 μB, respectively. The optical properties of these V-doped and vacancy defect structures all reflect the phenomenon of red shift. The absorption edge of pure monolayer molybdenum disulfide is 0.8 eV, whereas the absorption edges of Mo₁₄VS₃₂, Mo₁₅VS₃₁ and Mo₁₄VS₃₁ become 0 eV, 0.2 eV and 0.16 eV, respectively. As a potential material, MoS₂ is widely used in many fields such as the production of optoelectronic devices, military devices and civil devices.     

Relaxation and movement of point defect clusters in copper by molecular dynamics simulation

Abstract

The structures of point defect clusters of both interstitial and vacancy type were examined by computer simulation using molecular dynamics and molecular statics with the DYNAMO code (Daw, Foiles and Baskes [6]). The code implements an isotropic potential of embedded atom method (EAM) developed by Daw and Baskes [5]. Interstitial clusters relax to either the immobile mixture of <100> dumbbell and bcc interstitials or a mobile platelet of parallel <110> interstitials. The latter cluster moves along <110> directions. A tri-vacancy relaxes to an un-collapsed stacking fault tetrahedron (sft) of Damask-Dienes type (3v-sft) containing a central atom that vibrates with a large amplitude. A hexa-vacancy relaxes to a stacking fault tetrahedron the structure of which fluctuates between a sft and void. Larger vacancy clusters are stable as a combination of sft and 3v-sft. In these vacancy clusters, atoms show significant vibration with large amplitude. Voids form only with the inclusion of gas-atoms into vacancy clusters.     

Investigation of radiation defects in Fe-Cr alloy

Abstract

The kinetics of radiation defect accumulation and subsequent recovery during/after electron irradiation below 273 K, at 323 K and 373 K were investigated for the Fe-15.7 at.% Cr using positron annihilation measurements at room temperature. Formation of vacancy clusters was observed at all of the irradiation temperatures. The formation of clusters and kinetics of their accumulation point to mobility of vacancies at least at room temperature. The cluster rearrangement and variations in the cluster configuration take place during annealing.     

Relaxed energy and structure of edge dislocation in iron

With modified analytical embedded-atom method and molecular dynamics simulation, this paper simulates the strain energy and the equilibrium core structure of a<100> edge dislocation in BCC metal iron on atomistic scale. In addition, the trapping effect of dislocation on vacancy is investigated as well. The results show that the equilibrium dislocation core is quite narrow and has a C_2v symmetry structure. Calculated strain energy E_s of the dislocation is a linear function of ln (R/2b) while R≥5.16 Å (1 Å=0.1 nm), in excellent agreement with the elasticity theory prediction. Determined core radius and energy are 5.16 Å and 0.62 eV/Å, respectively. The closer the vacancy to the dislocation line is, the lower the vacancy formation energy is, this fact implies that the dislocation has a trend to trap the vacancy, especially for a separation distance of the vacancy from dislocation line being less than two lattice constants.     

Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: a density functional theory study

Oxygen vacancy formation and migration in La0.9Sr0.1Ga0.8Mg0.2O3-5 （LSGM） with various crystal symmetries （cubic, rhombohedral, orthorhombic, and monoclinic） are studied by employing first-principles calculations based on density functional theory （DFT）. It is shown that the cubic LSGM has the smallest band gap, oxygen vacancy formation energy, and migration barrier, while the other three structures give rise to much larger values for these quantities, implying the best oxygen ion conductivity of the cubic LSGM among the four crystal structures. In out calculations, one oxygen vacancy migration pathway is considered in the cubic and rhombohedral structures due to all the oxygen sites being equivalent in them, while two vacancy migration pathways with different migration barriers are found in the orthorhombic and monoclinic symmetries owing to the existence of nonequivalent O1 and 02 oxygen sites. The migration energies along the migration pathway linking the two 02 sites are obviously lower than those along the pathway linking the O1 and 02 sites. Considering the phase transitions at high temperatures, the results obtained in this paper can not only explain the experimentally observed different behaviours of the oxygen ionic conductivity of LSGM with different symmetries, but also predict the rational crystal structures of LSGM for solid oxide fuel cell applications.     

The role of cation vacancies in excitation mechanism of re-ions in alkaline-earth sulphides

Abstract

The VUV-excitation spectra and thermostimulated emission for intrinsic and impurity luminescence of alkaline-earth sulphides doped by cerium have been investigated. The intensity of activator emission is higher in samples with artificially created cation vacancies. The role of cation vacancies is displayed as a result of the common analysis of the temperature dependence of impurity luminescence with the curves of the thermostimulation of the hole traps created due to the presence of the cation vacancies. For room temperatures the hole traps on cation vacancies become unstable. Therefore the trap level of cation vacancy serves as a bridge for the capture of holes from the valence band to 4f RE level.     

氧空位对Co掺杂TiO2稀磁半导体中杂质 分布和磁交换的影响

本文使用基于密度泛函理论的第一性原理方法研究了Co掺杂TiO₂稀磁半导体中氧空位对体系能量和磁性的影响. 通过对总能量的计算发现当引入氧空位后近邻杂质体系能量高于均匀掺杂体系, 同时氧空位易在Co近邻位置富集. 进而发现氧空位的存在及其占位可以影响Co离子间的磁交换, 近邻Co离子体系下氧空位的引入使Co离子间的铁磁耦合减弱; 非近邻Co离子体系下, 底面氧空位使Co离子间呈反铁磁耦合而顶点氧空位使Co离子间呈铁磁耦合. 总之, 氧空位的存在对Co掺杂TiO₂材料的能量及磁性都有较大影响.     

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.     

Dissociation of H2 molecule on the β-Ga2O3 (100)B surface: The critical role of oxygen vacancy

We systematically study the dissociation of H₂ molecules on the β-Ga₂O₃ (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom becomes very active, and hydrogen molecules become much easier to dissociate.     

Theory of melting,vacancy model

A theory of melting based on vacancy model is formulated. The polymer solution theory is used for derivation of the melting equation for a two-species model of melting solid. Under simplifying assumptions the analysis leads to a simple correlation betweenT _m and 〈v〉, the average energy of interaction between the vibrating atoms. Pseudopotential method is used for calculating 〈v〉 for the alkali metals lithium, sodium, potassium and rubidium at temperatureT _m. The calculated values ofT _m〈v〉 are in accord with those expected from our model. Application to the high pressure melting curves of solids is also discussed.     

Effect of vanadium on the room temperature ferromagnetism of V-doped 6H-SiC powder

This study focuses on the effect of V-doping on the ferromagnetism(FM) of 6H-SiC powder.The X-ray diffraction results indicate that V is inserted into the 6H-SiC lattice.The Raman spectra reveal that with a V concentration of 25 ppm,the crystalline quality and carrier concentration of 6H-SiC are hardly varied.It is found that after the V-doping process,the saturation magnetization(Ms) and the vacancy concentration of 6H-SiC are both increased.From these results,it is deduced that the effect of V might contribute mainly to the increase of vacancy concentration,thus resulting in the increase of Ms of V-doped 6H-SiC.     

Investigation of annealing‐induced oxygen vacancies in the Co‐doped ZnO system by Co K‐edge XANES spectroscopy

To clarify the mechanism of the observed room‐temperature ferromagnetism (RTF), many studies have been focused on dilute magnetic semiconductor systems. Several investigations have demonstrated that oxygen vacancies play a significant role in mediating the RTF behavior so that much effort has been devoted to confirm their presence. In this investigation, X‐ray absorption spectroscopy was combined with ab initio calculations of the electronic structure of Co and Zn in the Zn_0.9Co_0.1O system before and after annealing, which has been recognized as an effective method of originating oxygen vacancies. A feature at about 20 eV after the rising edge of the Co K‐edge XANES that disappears after annealing has been associated with the presence of an oxygen vacancy located in the second shell surrounding the Co atom. Moreover, Zn K‐edge XANES spectra point out that this oxygen vacancy affects the electronic structure near the Fermi level, in agreement with density functional theory calculations.     

Modeling self-organization of nano-size vacancy clusters in stochastic systems subjected to irradiation

We study the self-organization of vacancy clusters in irradiated materials under reactor and accelerator conditions. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of vacancy clusters formation is studied analytically and numerically. We have shown a difference in patterning dynamics at irradiation under reactor and accelerator conditions. The external noise influence related to fluctuation in a defect production rate is studied in detail. Applying our approach to pure nickel irradiated under different conditions we have shown that vacancy clusters having a linear size ～eq 6 nm can arrange in a statistical periodic structure with nano-meter range. We have found that the linear size of vacancy clusters at accelerator conditions decreases down to 20%, whereas a period of vacancy clusters reduces to 6.5%.