Effect of structural vacancies on lattice vibration,mechanical, electronic,and thermodynamic properties of Cr5BSi3

In recent years,transition metal silicides have become the potential high temperature materials.The ternary silicide has attracted the attention of scientists and researchers.But their inherent brittle behaviors hinder their wide applications.In this work,we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability,mechanical properties,electronic and thermodynamic properties of hexagonal Cr;BSi;silicide.The data of lattice vibration and thermodynamic parameters indicate that the Cr;BSi;with different atomic vacancies can possess the structural stabilities.The different atomic vacancies change the mechanical properties and induce the Cr;BSi;to implement the brittle-to-ductile transition.The shear deformation resistance and volume deformation resistance of Cr;BSi;are weakened by different vacancy defects.But the brittleness behavior is remarkably improved.The structural stability and brittle-to-ductile transition of Cr;BSi;with different vacancies are explored by the electronic structures.Moreover,the thermal parameters indicate that the Cr;BSi;with vacancies exhibit different thermodynamic properties with temperature rising.     

Helium-Implantation-Induced Damage in NHS Steel Investigated by Slow-Positron Annihilation Spectroscopy

Evolutions of defects and helium contained defects produced by atomic displacement and helium deposition with helium implantation at different temperatures in novel high silicon （NHS） steel are investigated by a slow positron beam. Differences of the defect information among samples implanted by helium to a fluence of 1×1017 ions/cm2 at room temperature, 300°C, 450°C and 750°C are discussed. It is found that the mobility of vacancies and vacancy clusters, a recombination of vacancy-type defects and the formation of the He-V complex lead to the occurrence of these differences. At high temperature irradiations, a change of the diffusion mechanism of He atoms/He bubbles might be one of the reasons for the change of the S-parameter.     

Structural and Photoluminescence Properties of β-Ga2O3 Nanofibres Fabricated by Electrospinning Method

We have prepared the 13-Ga2 O3 nanofibres by electrospinning method followed by calcining in air at 900℃. The morphology and structure of the nanofibres are characterized by field emission scanning electron microscopy （FE-SEM）, x-ray diffraction （XRD） and Raman technique. These nanofibres have diameters ranging from 60 to 130hm and lengths up to several millimetres. Photoluminescence （PL） spectrum under excitation at 325 nm shows that theseβ-Ga2 O3 nanofibres have a blue emission peaking at 466nm, which may be attributed to defects such as the oxygen vacancies, gallium vacancies and gallium-oxygen vacancy pairs.     

Surface Morphology of GaAs/In0.3Ga0.7As in an Elastic Field of Static Point Defects

The surface morphology InGaAs layers with In composition of 0.3 on GaAs （001） substrates are simulated by the phase field method. We investigate the influence of the strain field induced by static point defects on surface morphology of the InGaAs thin film. Our simulation demonstrates that the rms roughness of the thin film surface is strongly dependent on the density and magnitude of the randomly distributed point defects. Point defects near the thin film surface can produce a relatively large change of the surface morphology. The influences of thin film thickness on the surface morphology with different defect distributions are illustrated in the simulations. Additionally, a combination of experiment and theory is used to examine the influence of the defect density and magnitude on the surface morphology and roughness.     

Magnetic properties of Mn-doped GaN with defects: ab-initio calculations

According to first-principles density functional calculations,we have investigated the magnetic properties of Mn-doped GaN with defects,Ga 1-x-y V Gx Mn y N 1-z-t V Nz O t with Mn substituted at Ga sites,nitrogen vacancies V N,gallium vacancies V G and oxygen substituted at nitrogen sites.The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism.The ground state is found to be well described by a model based on a Mn 3+-d 5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions.The effect of defects on ferromagnetic coupling is investigated.It is found that in the presence of donor defects,such as oxygen substituted at nitrogen sites,nitrogen vacancy antiferromagnetic interactions appear,while in the case of Ga vacancies,the interactions remain ferromagnetic;in the case of acceptor defects like Mg and Zn codoping,ferromagnetism is stabilized.The formation energies of these defects are computed.Furthermore,the half-metallic behaviours appear in some studied compounds.     

Photoluminescence of silicone oil treated by fluorocarbon plasma

We investigated photoluminescence characteristics of silicone oils treated by C2F6 and CHF3 plasma. The silicone oil treated by the C2F6 plasma emitted a white light mainly composed of 415 nm, 469 nm, and 554 nm emissions, while that treated by the CHF3 plasma emitted a pink light (415 nm). Fourier transformed infrared spectroscopy and Raman spectroscopy studies showed that the photoluminescence was correlated with the Si-C bond, the carbon-related defects and the oxygen vacancies. It was suggested that the light emitting at 554 nm was related to the Si-C bond and the carbon-related defects, while the pink emission at 415 nm was related to the oxygen vacancies.     

Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate

The formation energies and the equilibrium concentration of vacancies,interstitial H,K,P,O and antisite structural defects with P and K in KH 2 PO 4 (KDP) crystals are investigated by ab initio total-energy calculations.The formation energy of interstitial H is calculated to be about 2.06 eV and we suggest that it may be the dominant defect in KDP crystal.The formation energy of an O vacancy (5.25 eV) is much higher than that of interstitial O (0.60 eV).Optical absorption centres can be induced by defects of O vacancies,interstitial O and interstitial H.We suggest that these defects may be responsible for the lowering of the damage threshold of the KDP.A K vacancy defect may increase the ionic conductivity and therefore the laser-induced damage threshold decreases.     

Mechanical properties of self-irradiated single-crystal copper

Molecular dynamics simulations are performed to investigate the influence of irradiation damage on the mechanical properties of copper. In the simulation, the energy of primary knocked-on atoms （PKAs） ranges from 1 to 10 keV, and the results indicate that the number of point defects （vacancies and interstitials） increases linearly with the PKA energy. We choose three kinds of simulation samples： un-irradiated and irradiated samples, and comparison samples. The un-irradiated samples are defect-free, while irradiation induces vacancies and interstitials in the irradiated samples. It is found that due to the presence of the irradiation-induced defects, the compressive Young modulus of the single-crystal Cu increases, while the tensile Young modulus decreases, and that both the tensile and compressive yield stresses experience a dramatic decrease. To analyze the effects of vacancies and interstitials independently, the mechanical properties of the comparison samples, which only contain randomly distributed vacancies, are investigated. The results indicate that the vacancies are responsible for the change of Young modulus, while the interstitials determine the yield strain.     

Dependence of Intrinsic Defects in ZnO Films on Oxygen Fraction Studied by Positron Annihilation

Defects in ZnO films grown by radio-frequency reactive magnetron sputtering under variable ratios between oxygen and argon gas have been investigated by using the monoenergetie positron beam technique. The dominate intrinsic defects in these ZnO samples are O vacancies （Vo） and Zn interstitials （Zni） when the oxygen fraction in the O2/Ar feed gas does not exceed 70% in the processing chamber. On the other hand, zinc vacancies are preponderant in the ZnO films fabricated in richer oxygen environment. The concentration of zinc vacancies increases with the increasing O2 fraction. For the oxygen fraction 85%, the number of zinc vacancies that could trap positrons will be smaller. It is speculated that some unknown defects could shield zinc vacancies. The concentration of zinc vacancies in the ZnO films varies with the oxygen fraction in the growth chamber, which is in agreement with the results of photolurninescence spectra.     

First principle study of the influence of vacancy defects on optical properties of GaN

We employ plane-wave with ultrasoft pseudopotential method to calculate and compare the total density of states and partial density of states of bulk-phase GaN,Ga0.9375 N,and GaN0.9375 systems based on the first-principle density-functional theory(DFT).For Ga and N vacancies,the electronic structures of their neighbor and next-neighbor atoms change partially.The Ga0.9375 N system has n-type semiconductor conductive properties,whereas the GaN0.9375 system has p-type semiconductor conductive properties.By studying the optical properties,the influence of Ga and N vacancy defects on the optical properties of GaN has been shown as mainly in the low-energy area and very weak in high-energy area.The dielectric peak influenced by vacancy defects expands to the visible light area,which greatly increases the electronic transition in visible light area.     

Trapping of defects at 111In impurities In e−-irradiated Al

The trapping and detrapping of interstitials and vacancies at ¹¹¹In impurities in aluminium after low-temperature electron irradiation was observed. Using perturbed angular correlation of ¹¹¹Cd the electric field gradients caused by nearby lattice defects were determined and used to monitor the formation and dissociation of impurity-defect complexes.     

First-principles investigation of the intrinsic defects in Ti3SiC2

First-principles calculations have been carried out to investigate intrinsic defects including vacancies, interstitials, antisite defects, Frenkel and Schottky defects in the 312 MAX phase Ti₃SiC₂. The formation energies of defects are obtained according to the elemental chemical potentials which are determined by the phase stability conditions. The most stable self-interstitials are all found in the hexahedral position surrounded by two Ti(2) and three Si atoms. For the entire elemental chemical potential range considered, our results demonstrated that Si and C related defects, including vacancies, interstitials and Frenkel defects are the most dominant defects. Besides, the present calculations also reveal that the formation energies of C and Si Frenkel defects are much lower than those of all Schottky defects considered. In addition, the calculated profiles of densities of states for the defective Ti₃SiC₂ indicate that these defects should have great influence on its thermal and electrical properties.     

Defect formation and water incorporation in Y2O3

The molecular statics method is used to study the formation of defects and water incorporation in Y₂O₃. The crystal structure, the isothermal compressibility, and the formation enthalpy of Y₂O₃ calculated with the chosen interaction potentials are in good agreement with the experimental data. The formation energies of intrinsic and impurity defects are evaluated. The binding energy of protons and oxygen vacancies with an acceptor impurity at different distances is calculated. Various water incorporation reactions in the oxide are examined, including the mechanisms involving oxygen interstitial sites and oxygen vacancies produced by the acceptor doping. It is shown that the water incorporation in pure Y₂O₃ is energetically less favorable than in the acceptor doped oxide.     

Intrinsic defect related luminescence in ZrO2

The studies of ZrO₂ and yttrium stabilized ZrO₂ nanocrystals luminescence as well as yttrium stabilized single crystal luminescence and induced absorption showed that the intrinsic defects are responsible for luminescence at room temperature. These defects form a quasi-continuum of states in ZrO₂ band gap and are the origin of the luminescence spectrum dependence on the excitation energy. Luminescence centers are oxygen vacancies related but not the vacancies themselves. At room temperature, in ZrO₂, deep traps for electrons and holes exist. The oxygen vacancies are proposed to be the traps for electrons.     

Luminescence properties of Y3Al5O12:Ce nanoceramics

Comparative analysis of the luminescent properties of Y₃Al₅O₁₂:Ce (YAG:Ce) transparent optical ceramics (OС) with those of single crystal (SC) and single crystalline film (SCF) analogues has been performed under excitation by pulsed synchrotron radiation in the fundamental absorption range of YAG host. It has been shown that the properties of YAG:Ce OC are closer to the properties of the SCF counterpart, where Y_Al antisite defects are completely absent, rather than to the properties of SC of this garnet with large concentration of Y_Al antisite defects. At the same time, the luminescence spectra of YAG:Ce OC show weak emission bands in the 200-470 nm range related to Y_Al antisite defects and charged oxygen vacancies (F⁺ and F centers). YAG:Ce ОС also possesses significantly larger contribution of slow components in the Ce³⁺ luminescence decay under high-energy excitation in comparison with SC and SCF of this garnet due to the involvement of antisite defects, charged oxygen vacancies as well as boundaries of grains in the energy transfer processes from the host to the Ce³⁺ ions.     

First-principles study of native defects in rutile TiO2

Native point defects in the rutile TiO₂ are studied via first-principles pseudopotential calculations. Except for the two antisite defects, all the native point defects have low formation energies. Under the Ti-rich growth condition, high concentrations of titanium interstitials and oxygen vacancies would form spontaneously in p-type samples; whereas high concentrations of titanium vacancies would form spontaneously in n-type samples regardless of the oxygen partial pressure.     

氘化对KH2PO4晶体微观缺陷影响的正电子湮没研究

采用传统降温法从不同程度氘化(x=0, 0.51, 0.85)的生长溶液中生长氘化KH₂PO₄(KDP) 晶体, 利用正电子湮没技术(正电子寿命谱和多普勒展宽谱)、结合X射线衍射谱(XRD) 结构分析, 对KDP晶体氘化生长的微观缺陷进行了研究, 讨论了氘化程度对晶体内部微观结构特性、缺陷类型和浓度的影响. XRD结果显示晶胞参数a, b值随氘含量的增加而增加, c值无明显变化; 正电子寿命谱结果发现随着氘化浓度的提高, KDP晶体内部中性填隙缺陷以及氧缺陷不断增加, 引起晶体晶格畸变; 氢空位、K空位、杂质替位缺陷不断发生缔合反应形成复合缺陷, 缺陷浓度不断减少; 团簇、微空洞等大尺寸缺陷也在不断发生聚合反应, 缺陷浓度表现为不断减少. 多普勒实验结果表明随着氘化程度的提升, 晶体内部各类缺陷表现为同步变化. 实验结果表明, KDP晶体在低浓度氘化生长(50%以内)下缺陷反应较弱, 而在高浓度氘化(50%以上)下的缺陷反应显著增强.     

Magnetic behavior of nanocrystalline CoFe2O4

Magnetic nanoparticles of CoFe₂O₄ have been synthesized under an applied magnetic field through a co-precipitation method followed by thermal treatments at different temperatures, producing nanoparticles of varying size. The magnetic behavior of these nanoparticles was investigated. As-grown nanoparticles demonstrate superparamagnetism above the blocking temperature, which is dependent on the particle size. One of the nanoparticles demonstrated a constricted magnetic hysteresis loop with no or small coercivity and remanence at low magnetic field. However, the loop opens up at high magnetic field. This magnetic behavior is attributed to the preferred Co ions and vacancies arrangements when the CoFe₂O₄ nanoparticles were synthesized under an applied magnetic field. Furthermore, this magnetic property is strongly dependent on the high temperature heat treatments that produce Co ions and vacancies disorder.     

Ti/HfO2/Pt阻变存储单元中的氧空位聚簇分布

为了研究阻变存储器导电细丝的形成位置和分布规律, 使用X射线光电子能谱研究了Ti/HfO₂/Pt阻变存储器件单元中Hf 4f的空间分布, 得到了阻变层的微结构信息. 通过I-V测试, 得到该器件单元具有典型的阻变特性; 通过针对Hf 4f的不同深度测试, 发现处于低阻态时, 随着深度的增加, Hf⁴⁺化学组分单调地减小; 而处于高阻态和未施加电压前, 该组分呈现波动分布; 通过Hf⁴⁺在高阻态和低阻态下组分含量以及电子能损失谱分析, 得到高阻态下Hf⁴⁺组分的平均含量要高于低阻态; 另外, 高阻态和低阻态下的O 1s谱随深度的演变也验证了Hf⁴⁺的变化规律. 根据实验结果, 提出了局域分布的氧空位聚簇可能是造成这一现象的原因. 空位簇间的链接和断裂决定了导电细丝的形成和消失. 由于导电细丝容易在氧空位缺陷聚簇的地方首先形成, 这一研究为导电细丝的发生位置提供了参考.     

Photoluminescence at room temperature in Ba0.5Sr0.5TiO3 ceramics

We present in this paper the experimental results of photoluminescence spectra of Ba_0.5Sr_0.5TiO₃ ceramics. An emission band centered at about 920 nm has been observed at room temperature. When we change the amount of oxygen vacancies in these samples by thermal treatment, these samples show an enhancement of luminescence. Our experimental results indicate that the origin of the photoluminescence is related to the oxygen vacancies in these samples.