Effect of grain size on gas bubble evolution in nuclear fuel:Phase-field investigations

Numerous irradiation-induced gas bubbles are created in the nuclear fuel during irradiation, leading to the change of microstructure and the degradation of mechanical and thermal properties. The grain size of fuel is one of the important factors affecting bubble evolution. In current study, we first predict the thermodynamic behaviors of point defects as well as the interplay between vacancy and gas atom in both UO_(2) and U_(3)Si_(2) according to ab initio approach. Then, we establish the irradiation-induced bubble phase-field model to investigate the formation and evolution of intra-and inter-granular gas bubbles. The effects of fission rate and temperature on the evolutions of bubble morphologies in UO_(2) and U_(3)Si_(2) have been revealed. Especially, a comparison of porosities under different grain sizes is examined and analyzed. To understand the thermal conductivity as functions of grain size and porosity, the heat transfer capability of U_(3)Si_(2) is evaluated.

Roles of crystal defects in the persistent luminescence of Eu^(2+), Dy^(3+) co-doped strontium aluminate based phosphors

The roles of different point defects in persistent luminescence of SrAl2O4：Eu,Dy phosphors were investigated. The research results showed that Dyer plays an important role in the persistent luminescence of SrA1EO4：Eu, Dy phosphors. It can serve as the electron trap of suitable depth for persistent luminescence. V~ does not serve as the electron trap of suitable depth, but its existence can increase the depth of electron traps. There is interaction between the Dy^3＋（ DySr ） and the Eu^2＋（Eu^x Sr ）, and only if the distance between the Dy^3＋（DySr） and the Eu^2＋ （Eu^x Sr） is close enough, the Dyer can work as an effective electron trap. The point defect of V＂ Sr can be hole trap, but the change of its density in crystal matrix does not arouse the obvious change of persistent luminescence.

Comprehensive, in operando, and correlative investigation of defects and their impact on device performance

Despite the long history of research that has focused on the role of defects on device performance, the studies have not always been fruitful. A major reason is because these defect studies have typically been conducted in a parallel mode wherein the semiconductor wafer was divided into multiple pieces for separate optical and structural characterization, as well as device fabrication and evaluation. The major limitation of this approach was that either the defect being investigated by structural characterization techniques was not the same defect that was affecting the device performance or else the defect was not characterized under normal device operating conditions. In this review, we describe a more comprehensive approach to defect study, namely a series mode, using an array of spatially-resolved optical, electrical, and structural characterization techniques, all at the individual defect level but applied sequentially on a fabricated device. This novel sequential approach enables definitive answers to key questions, such as:(ⅰ) how do individual defects affect device performance?(ⅱ) how does the impact depend on the device operation conditions?(ⅲ) how does the impact vary from one defect to another? Implementation of this different approach is illustrated by the study of individual threading dislocation defects in GaAs solar cells. Additionally,we briefly describe a 3-D Raman thermometry method that can also be used for investigating the roles of defects in high power devices and device failure mechanisms.

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 KH2PO4 （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.

Effects of Grain Boundary Characteristics on Its Capability to Trap Point Defects in Tungsten

Acoustic one-way manipulations have recently attracted significant attention due to the deep implications in many diverse fields such as biomedical imaging and treatment.However,the previous mechanisms of asymmetric manipulation of airborne sound need to use elaborate heavyweight structures and only work in certain frequency ranges.We propose a mechanism for designing an ultra-lightweight and optically transparent structure with asymmetric transmission property for normally incident plane waves.Instead of fabricating solids into complicated artificial structures with limited bandwidth and heavy weight,we simply use xenon to fill a spatial region of asymmetric shape which allows the incident plane wave to pass along one direction while reflecting the reversed wave regardless of frequency.We demonstrate both analytically and numerically its effectiveness of producing highly-asymmetric transmission within an ultra-broad band.Our design offers new possibility for the design of one-way devices and may have far-reaching impact on various scenarios such as noise control.

First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice

When the GaAs/AlGaAs superlattice-based devices are used under irradiation environments, point defects may be created and ultimately deteriorate their electronic and transport properties. Thus, understanding the properties of point defects like vacancies and interstitials is essential for the successful application of semiconductor materials. In the present study, first-principles calculations are carried out to explore the stability of point defects in GaAs/Al_(0.5)Ga_(0.5)As superlattice and their effects on electronic properties. The results show that the interstitial defects and Frenkel pair defects are relatively difficult to form, while the antisite defects are favorably created generally. Besides, the existence of point defects generally modifies the electronic structure of GaAs/Al_(0.5)Ga_(0.5)As superlattice significantly, and most of the defective SL structures possess metallic characteristics. Considering the stability of point defects and carrier mobility of defective states,we propose an effective strategy that AlAs, GaAs, and AlGaantisite defects are introduced to improve the hole or electron mobility of GaAs/Al_(0.5)Ga_(0.5)As superlattice. The obtained results will contribute to the understanding of the radiation damage effects of the GaAs/AlGaAs superlattice, and provide a guidance for designing highly stable and durable semiconductor superlattice-based electronics and optoelectronics for extreme environment applications.

Study of Dielectric and Mechanical Spectra on Point Defects and Phase Transition in Ferroelectric Ceramics

Ferroelectric materials have enormous potential applications in advanced techniques. However, there are still many problems in its practical application. Dielectric and mechanical (internal friction) measurements are very sensitive to phase transitions, relaxation process of point defects, domain walls and their mobility, which have severe effect on ferroelectric properties. These make them become very good means to investigate substantial information on structural features and to explore the fundamental principles in ferroelectric materials and their applications. In this paper, the dielectric and internal friction measurement were used to investigate the behaviors for point defects and phase transition in ferroelectric ceramics such as Bi_ 4-x La_ x Ti_ 3 O_ 12 , Bi_ 4 Ti_ 3-y Nb_ y O_ 12 , SrBi_ 2 Ti_ 2 O_ 9 , PbZr_ x Ti_ 1-x O_ 3 ,_ PMN-PT. They were used to clarify the mechanism for some ferroelectric behaviors.

Different Thermal Stabilities of Cation Point Defects in LaAlO_3 Bulk and Films

Using the first-principles method, we investigate the thermal stability of cation point defects in LaAlO3 bulk and films. The calculated densities of states indicate that cation vacancies and antisites act as acceptors. The formation energies show that cation vacancies are energetically favorable in bulk LaAIO3 under O-rich conditions, while the AILa antisites are stable in reducing atmosphere. However, the same behavior does not appear in the case of LaAlO3 films. For LaO-terminated LaAlOa fihns, La or AI vacancies remain energetically favorable under O-rich and O-deficient conditions. For an AlO2-terminated surface, under O-rich condition the La interstitial atom is repelled from the outmost layer after optimization, which releases more stress leading to the decrease of total energy of the system. An AI interstitial atom has a smaller radius so that it can stay in distorted films and becomes more stable under O-deficient conditions, and the Al interstitial atoms can be another possible carrier source contribution to the conductivity of n-type interface under an ultrahigh vacuum. La and Al antisites have similar formation energy regardless of oxygen pressure. The results would be helpful to understand the defect structures of LaAlOa-related materials.

Point Defect Phenomena of Crystalline Structure in Some Common Structural Materials

The existence and its movement rule of crystalline structure defect are closely related to the diffusion, solid phase reaction, sintering, phase transformation as well as the physical and chemical properties of materials. Point defect theory has been widely applied in material mineralization research, unfavorable transformation controlling, material modification, the research and development of new materials and so on. Point defect theory is one of the important theories for new material research and development. Herein we mainly discuss the application of point defect theory in some structural material researches.

Diffusion in garnet： a review

With improvements on high-pressure experimental techniques in multi-anvil apparatus and the development of new analytical tools, major progress has been made on diffusion in garnets in the past several decades. The data obtained in the experimental determination of diffusion coefficients in garnets are of fundamental importance for diffusion modeling and timescales of geological and planetary processes. In this review, we have compiled experimental data on self-diffusion(Si, O, cations), trace element diffusion(Li, Y, Ga, Cr, Sr, REEs), and interdiffusion(Ca–Fe/Mg, Si–Al) in garnet in the light of new advances and recent applications. In addition, some empirical relationships among diffusion parameters(pre-exponential factor D_0,activation energy E, ionic radius) are also discussed. We hope that this review can provide a useful data digest and guide to future study of diffusion in garnet.

Coalescence of pore columns by domain switching

The present paper studies the coalescence of pore columns in ferroelectric ceramics driven by back and forth domain switching under cyclic electric field. A finite element method that incorporates mass transfer capacity is formulated to simulate the evolution of point defects subjected to the kinetics of pore surface diffusion and domain wall migration. The merge of point defects provides a mechanism for the vacancy agglomeration that leads to the formation of large pores or microcracks.

Modelling of Equilibrium Grain Boundary Solute Segregation under Irradiation

Both radiation-induced excess vacancies and solute-interstitials may enhance solute diffusion. The radiation-enhanced solute diffusion promotes the kinetic process of equilibrium segregation. This effect is especially considerable in the low temperature range. As a complement to modelling of radiation-induced non-equilibrium segregation, the radiation-created vacancy and solute-interstitial-accelerated equilibrium grain boundary solute segregation were theoretically treated. The models were applied to phosphorus segregation in α-Fe subjected to neutron irradiation.

First-principles exploration of defect-pairs in GaN

Using first-principles calculations,we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair.15 defect-pairs with short defect–defect distances are found to be stable during structural relaxation,so they can exist in the GaN lattice once formed during the irradiation of high-energy particles.9 defect-pairs have formation energies lower than 10 eV in the neutral state.The vacancy-pair VN–VN is found to have very low formation energies,as low as 0 eV in p-type and Ga-rich GaN,and act as efficient donors producing two deep donor levels,which can limit the p-type doping and minority carrier lifetime in GaN.VN–VN has been overlooked in the previous study of defects in GaN.Most of these defect-pairs act as donors and produce a large number of defect levels in the band gap.Their formation energies and concentrations are sensitive to the chemical potentials of Ga and N,so their influences on the electrical and optical properties of Ga-rich and N-rich GaN after irradiation should differ significantly.These results about the defect-pairs provide fundamental data for understanding the radiation damage mechanism in GaN and simulating the defect formation and diffusion behavior under irradiation.

Point defect determination by photoluminescence and capacitance-voltage characterization in a GaN terahertz Gunn diode

Photoluminescence （PL） measurement is used to study the point defect distribution in a GaN terahertz Gunn diode, which is able to the degrade high-field transport characteristic during further device operation. PL, secondary ion mass spectroscopy （SIMS）, transmission electron microscope （TEM）, and capacitance-voltage （C-V） measurements are used to discuss the origin of point defects responsible for the yellow luminescence in structures. The point defect densities of about 1011 cm-2 in structures are extracted by analysis of C-V characterization. After thermal annealing treatment, diminishments of point defect densities in structures are efficiently demonstrated by PL and C-V results.

Spherical Asymmetric Solution for Point Defect

The article proves unsingleness of solution for the known elastic equilibrium equation for point defect. Another linear-independent solution. meeting the same boundary conditions as the classical one, has been found.

Hydrogen Incorporation in Crystalline Jadeite: Insight from First Principles Calculations

Hydrogen incorporation is critical for explaining defect energies, structure parameters and other physical characteristics of minerals and understanding mantle dynamics. This work analyzed the hydrogen complex defects in jadeite by the plane-wave pseudo-potential method based on density functional theory, and optimized the atomic positions and lattice constants in all configurations （different defective systems）. Incorporation mechanisms considered for hydrogen （H） in jadeite include： （1） hydrogen incorporating with the 02 site oxygen and coexisting with M2 vacancy; （2） one H atom combined with an AI atom replacing Si in tetrahedron; （3） 4H atoms directly replacing Si in tetrahedron and （4） 3H atoms replacing Al on the M1 site. The four incorporation mechanisms mentioned above form the corresponding VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects. The molecular dynamics simulation to the ideal, VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects under the P-T conditions of 900 K, 2 GPa, the Vsa-Hi and Alsi-Hi point defects under different pressures at T = 900 K, and Alsj-Hj point defects under different temperatures at P = 3 GPa was performed to examine the preferential mode of hydrogen incorporation in jadeite by means of first-principles calculations. The calculations show that the averaged O-H bond-length in the hydrogen point defects system decreased in the order of Alsi-Hi, VNa-HI, Vsl-4Hf and VAI-3Hi. VNa-HI complex defects result in a contraction of the jadeite volume and the presence of Alsi-Hi, Vsi-4H~ and VAI-3Hi defects could increase the superceli volume, which is the most obvious in the VAt-3Hi defects. The energy of formation of Also-HI and VA[-3HI complex defects was much lower than that of other defect systems. The VAI-3Hi defects system has the lowest energy and the shortest O-H bond-length, suggesting that this system is the most favorable. The analytical results of vacancy formation energy, O-H bond- length, and the stability of the hydrogen defects in jadeite have suggested that the preferred hydration incorporation mode in jadeite is VAI-3Hi complex defect.

Defect physics of the quasi-two-dimensional photovoltaic semiconductor GeSe

GeSe has recently emerged as a photovoltaic absorber material due to its attractive optical and electrical properties as well as earth abundancy and low toxicity.However,the efficiency of GeSe thin-film solar cells(TFSCs)is still low compared to the Shockley–Queisser limit.Point defects are believed to play important roles in the electrical and optical properties of GeSe thin films.Here,we perform first-principles calculations to study the defect characteristics of GeSe.Our results demonstrate that no matter under the Ge-rich or Se-rich condition,the Fermi level is always located near the valence band edge,leading to the p-type conductivity of undoped samples.Under Se-rich condition,the Ge vacancy(V_(Ge))has the lowest formation energy,with a(0/2–)charge-state transition level at 0.22 eV above the valence band edge.The high density(above 10^(17)cm^(-3))and shallow level of VGeimply that it is the p-type origin of GeSe.Under Se-rich growth condition,Seihas a low formation energy in the neutral state,but it does not introduce any defect level in the band gap,suggesting that it neither contributes to electrical conductivity nor induces non-radiative recombination.In addition,Gei introduces a deep charge-state transition level,making it a possible recombination center.Therefore,we propose that the Se-rich condition should be adopted to fabricate high-efficiency GeSe solar cells.

Evolution of ion-irradiated point defect concentration by cluster dynamics simulation

The relationship between ions irradiation and the induced microstructures(point defects,dislocations,clusters,etc.)could be better analyzed and explained by simulation.The mean field rate theory and cluster dynamics are used to simulate the effect of implanted Fe on the point defects concentration quantitatively.It is found that the depth distribution of point defect concentration is relatively gentle than that of damage calculated by SRIM software.Specifically,the damage rate and point defect concentration increase by 1.5 times and 0.6 times from depth of 120 nm to 825 nm,respectively.With the consideration of implanted Fe ions,which effectively act as interstitial atoms at the depth of high ion implantation rate,the vacancy concentration Cv decreases significantly after reaching the peak value,while the interstitial atom concentration Ci increases significantly after decline of the previous stage.At the peak depth of ion implantation,Cv dropped by 86%,and Ci increased by 6.2 times.Therefore,the implanted ions should be considered into the point defects concentration under high dose of heavy ion irradiation,which may help predict the concentration distribution of defect clusters,further analyzing the evolution behavior of solute precipitation.

Fabrication of GaAs/SiO_(2)/Si and GaAs/Si heterointerfaces by surface-activated chemical bonding at room temperature

The room-temperature(RT)bonding mechanisms of Ga As/Si O_(2)/Si and Ga As/Si heterointerfaces fabricated by surface-activated bonding(SAB)are investigated using a focused ion beam(FIB)system,cross-sectional scanning transmission electron microscopy(TEM),energy dispersive x-ray spectroscopy(EDX)and scanning acoustic microscopy(SAM).According to the element distribution detected by TEM and EDX,it is found that an intermixing process occurs among different atoms at the heterointerface during the RT bonding process following the surface-activation treatment.The diffusion of atoms at the interface is enhanced by the point defects introduced by the process of surface activation.We can confirm that through the point defects,a strong heterointerface can be created at RT.The measured bonding energies of Ga As/Si O_(2)/Si and Ga As/Si wafers are 0.7 J/m^(2)and 0.6 J/m^(2).The surface-activation process can not only remove surface oxides and generate dangling bonds,but also enhance the atomic diffusivity at the interface.

Identification of the phosphorus-doping defect in MgS as a potential qubit

The P_(S) defect is obtained by replacing one S atom with one P atom in the wide-bandgap semiconductor Mg S.Based on first-principles calculations,the formation energy,defect levels,and electronic structure of the PSdefect in different charge states are evaluated.We predict that the neutral P^(0)_(S)and positively charged P^(+1)_(S)are the plausible qubit candidates for the construction of quantum systems,since they maintain the spin conservation during optical excited transition.The zero-phonon lines at the P^(0)_(S)and P^(+1)_(S)defects are 0.43 e V and 0.21 e V,respectively,which fall in the infrared band.In addition,the zero-field splitting parameter D of the P^(+1)_(S)with spin-triplet is 2920 MHz,which is in the range of microwave,showing that the P^(+1)_(S)defect can be manipulated by microwave.Finally,the principal values of the hyperfine tensor are examined,it is found that they decay exponentially with the distance from the defect site.