First-principles calculation of point-defective structures of B2-NiSc intermetallics

A pseudo-potential plane-wave method based on first principles was used to calculate the physical parameters of B2-NiSc intermetallics and the geometrical, energetic, and electronic structures of point defects. The possible types of point defects in B2-NiSc intermetallics were analyzed and predicted by comparing the formation enthalpy and formation energy for different kinds of point defect structures. The results show that Ni vacancy defects and Ni anti-position defects are the main point defects in the B2-NiSc intermetallics, and that these point defects emerge as double vacancy defects or double anti-position defects. When the double Ni atoms at Sc sites are in the first nearest neighborhood, the point defect structures are found to be the most stable. An analysis of the electronic structure of NiSc point defects shows that the Ni anti-position defect is more stable than the Sc vacancy defect in the Ni-rich alloy, and the Ni vacancy defect is more stable than the Sc anti-position defect in the Sc-rich alloy. These results are consistent with the energy calculation. Through analysis of C₁₁–C₁₂, G/B and Poisson's ratio, it was found that the Ni_Sc point defect has little effect on crystal plasticity, and that the V_Ni point defect improves crystal plasticity.     

Defect Characterization of 6H-SiC Studied by Slow Positron Beam

利用单能慢正电子束流,对原生的和经过电子辐照的6H-SiC内的缺陷形成及其退火行为进行研究．发现在n型6H-SiC中,经过退火后缺陷浓度降低．这主要是因为在退火过程中缺陷和间隙子的相互作用所引起．n型6H-Si经过1400 oC、30 min真空退火后,在SiC表面形成一个大约20 nm的Si层,这是在高温退火过程中Si原子向表面逸出的有力证明．在高温退火中,在样品的近表面区域有一个明显的表面效应,既在这些区域的S参数整体较大,这种现象与高温退火中Si不断向表面逸出有关．经过10 MeV的电子辐照,在n型6H-SiC中,正电子有效扩散长度从86.2 nm减少至39.1 nm,说明在样品中由于电子辐照产生大量缺陷．但是对p型6H-SiC,经过10 MeV电子辐照后有效扩散长度变化不大,这与其中缺陷的正电性有关．同时还对n型6H-SiC进行了1.8 MeV电子辐照后的300 oC退火实验,发现退火后缺陷浓度不减反增,这主要是因为在退火过程中,一些双空位缺陷和Si间隙子互相作用从而产生了VC缺陷的缘故．     

离子辐照对磷烯热导率的影响及其机制分析

通过离子辐照产生缺陷,可以非常有效地调控磷烯诸多物理性质.本文应用分子动力学方法模拟离子辐照磷烯的过程,给出了缺陷的形成概率与入射离子能量、离子种类以及离子入射角度之间的关系,并且应用非平衡态分子动力学计算辐照后磷烯热导率的变化.以缺陷形成概率为切入点,系统地研究了辐照离子的能量、辐照剂量、离子的种类以及离子的入射角度对磷烯热导率的影响.应用晶格动力学方法研究了空位缺陷对磷烯声子参与率的影响,并计算了声子局域模式的空间分布.基于量子微扰和键弛豫理论,指出空位缺陷明显降低磷烯热导率的最重要物理机制是空位缺陷附近的低配位原子对声子强烈散射.本文研究可为缺陷工程调控磷烯的热输运性质提供理论参考.     

质子对BaTiO3薄膜辐照损伤的计算机模拟

本文先应用分子动力学模拟BaTiO₃体系在初级击出原子(primary knock-on atom, PKA)轰击下缺陷产生和复合的动力学过程, 模拟结果表明：PKA的方向和能量对缺陷数目有重要影响, 并计算了Ba, O和Ti原子的平均位移阈能分别为69 eV, 51 eV和123 eV, 远大于SRIM程序默认的位移阈能25 eV. 然后应用蒙特卡罗软件包SRIM, 模拟质子在BaTiO₃薄膜中的能量损失过程, 比较位移阈能对模拟结果的影响, 分析质子能量和入射角度对空位数量以及分布的影响. 结果表明空位数量随着质子能量增加而增加, 增加的速率随能量的增加是降低的;当入射角度大于60°, 空位数量随入射角增大而明显减少.     

Compensating defect centres in semi-insulating 6H-SiC

Photoinduced transient spectroscopy (PITS) has been applied to study electronic properties of point defects associated with charge compensation in semi-insulating (SI) 6H-SiC substrates. The photocurrent relaxation waveforms were digitally recorded in a wide temperature range of 20–800 K and in order to extract the parameters of defect centres, a two-dimensional analysis of the waveforms as a function of time and temperature has been implemented. As a result, the processes of thermal emission of charge carriers from defect centres were seen on the spectral surface as the folds, whose ridgelines depicted the temperature dependences of emission rate for detected defect centres. The new approach was used to compare the defect levels in vanadium-doped and vanadium-free (undoped) SI 6H-SiC wafers.     

LPCVD法制备的高纯半绝缘4H-SiC晶体ESR谱特性

利用电子自旋共振波谱（ESR）仪,分析由低压化学气相沉积（LPCVD）法制备的高纯半绝缘4H-SiC材料本征缺陷.结果发现,在暗场条件下获得的缺陷信息具有碳空位（V_C）及其络合物的特征;谱线具有半高宽较大、峰谷明显不对称的特点.分析认为造成ESR谱线半高宽较大及峰谷不对称现象的主要原因是测试温度较高.同时,吸收谱中峰谷不对称现象及较大半高宽现象的出现还与不对称的晶格结构及缺陷浓度的不均匀分布有关.在110 K测试温度下,能级上的电子分布对ESR谱特性影响很小. 关键词： 低压化学气相沉积 高纯半绝缘4H-SiC 电子自旋共振 本征缺陷     

Atomistic simulations to characterize the influence of applied strain and PKA energy on radiation damage evolution in pure aluminum

Knowledge of defects generation, their mobility, growth rate, and spatial distribution is the cornerstone for understanding the surface and structural evolution of a material used under irradiation conditions. In this study, molecular dynamics simulations were used to investigate the coupled effect of primary knock-on atom (PKA) energy and applied strain (uniaxial and hydrostatic) fields on primary radiation damage evolution in pure aluminum. Cascade damage simulations were carried out for PKA energy ranging between 1 and 20 keV and for applied strain values ranging between ?2% and 2% at the fixed temperature of 300 K. Simulation results showed that as the atomic displacement cascade proceeds under uniaxial and hydrostatic strains, the peak and surviving number of Frenkel point defects increases with increasing tension; however, these increments were more prominent under larger volume changing deformations (hydrostatic strain). The percentage fraction of point defects that aggregate into clusters increases under tension conditions; compared to the reference conditions with no strain, these increases are around 13% and 7% for interstitials and vacancies, respectively (under 2% uniaxial strain), and 19% and 11% for interstitials and vacancies, respectively (under 2% hydrostatic strain). Clusters formed of vacancies and interstitials were both larger under tensile strain conditions, with increases in both the average and maximum cluster sizes. The rate of increase/decrease in the number of Frenkel pairs, their clustering, and their size distributions under expansion/compression strain conditions were higher for higher PKA energies. Overall, the present results suggest that strain effects should be considered carefully in radiation damage environments, specifically for conditions of low temperature and high radiation energy. Compressive strain conditions could be beneficial for materials used in nuclear reactor power systems.     

Molecular dynamics simulation of defects production in the vicinity of voids

We report on the results of computer simulation of point defect production near voids in crystalline Cu at primary knock-on atom (PKA) kinetic energies ranging from 5 to 1000?eV. The PKA energy dependence of numbers of created defects are revealed. The threshold energy for a stable vacancy formation is found to be much smaller than that for an interstitial atom, which results in a biased formation of vacancies in the void proximity in the whole investigated range of PKA energies. Dissolution of small voids by subthreshold irradiation is simulated. The impact of considered radiation effects on kinetics of radiation damage is discussed.     

Generation and accumulation of point defects in FCC single crystals upon plastic strain

A model of point defect generation and accumulation in a FCC crystal upon strain with a constant rate at room temperature is suggested in the present work. The model results are in agreement with the available experimental data. The influence of point defects on the formation of fragmented substructures is analyzed. The model is verified using experimental data on the stress‒strain curve, dislocation density, vacancy concentration, and misorientation angle.     

Rapid Communication: $$\Delta v=2$$ seniority changing transitions in yrast $$3^-$$3- states and $$B(\textit{E}3)$$B(E3) systematics of Sn isotopes

Using the transfer matrix method, the effect of temperature on one-dimensional (1D) nanostructure photonic crystal with coupled defects has been investigated. One of the layers of this structure is silver. The complex refractive index of silver is dependent on temperature and wavelength. This structure is tunable with temperature and incident angle. It is found that the number of defect modes is equal to the number of coupled defects in all incident angles for both polarizations. Also by increasing the temperature, due to dissipation, the wavelength of the defect modes increases and the height of the defect modes decreases. The wavelengths of defect modes depend linearly on temperature for both polarizations in all incident angles.     

Simulation of low energy displacement processes in a dilute cu-au alloy

Abstract

Research into displacement cascade processes in alloy systems has received little attention, yet is potentially of interest because issues such as the effect of solutes on the displacement threshold and the defect distribution and movement in cascades are important. As part of a wider study, we have initially considered the minor substitutional solute Au in a Cu matrix, and have used molecular dynamics to investigate the properties of point defects, the threshold displacement energy E_d, and temporal and spatial distribution of defects in low-energy (≤500 eV) displacement cascades. The results show that the influence of the solute on the properties of defects is important and that E_d is dramatically different from its form in pure copper. In comparison with pure copper, the recoil of the Au solute gives rise to a higher peak at longer times in the number of displaced atoms in the generation of a displacement cascade. The influence of this on defect density in the cascade and the final number and arrangement of defects has been investigated.     

The study of the optical properties of the GaAs with point defects

GaAs is a common material for negative electron affinity photoelectric cathodes. It has a widely application in night vision. It is unavoidable to produce point defects in the process of the GaAs growth. In this article, the first principle method is used to calculate the formation energy and the optical properties of six types familiar point defects in GaAs. Three types of point defects (Ga vacancy defect, As antisite defect and As interstitial defect) are easier to be formed in these six types according to the formation energy calculation. In fact, crystal GaAs is grown in an As-rich environment. The Ga vacancy, As antisite and As interstitial defects are easier to be formed in reality. Hence the theoretical calculation results are in keeping with the experiments. In this article, the optical properties of these three types are compared with that of perfect GaAs. The electron structures are changed as a result of the point defects. Some of the defect levels enter into the band gap and the electron transitions become easier. It makes the optical spectra move to the low-energy region. Additionally, GaAs with Ga vacancy defect and that with As interstitial defect shows similar optical properties. Therefore both of the two types of defects can be considered as the same in the later experiments. The theoretical results in this article provide the basis for experimental study for photoelectric emission of the real GaAs material related to the optical properties and electronic structures.     

Point Defect Production Under High Internal Stress Without Dislocations in Ni and Cu

Kiritani et al. have observed a large number of small vacancy clusters without dislocations at the tip of torn portions of fcc metals such as Au, Ag, Cu and Ni. Small vacancy clusters, rather than dislocation cell structures, have also been observed after high-speed compressive deformation, suggesting the possibility of plastic deformation without dislocations. In this paper, in order to investigate the mechanism of deformation without dislocations, change in formation energy of point defects under high internal stress was estimated by computer simulation. Elastic deformation up to - 20% strain was found to provide a remarkable lowering of formation energy of point defects. For example, when Ni is subjected to elastic strain, the formation energy of an interstitial atom decreases to 40% that without strain and the formation energy of a vacancy decreases to 51% that without strain. The number of point defects formed under thermal equilibrium during deformation was evaluated. The number was judged to be insufficient for explaining the formation of vacancy clusters as observed in experiments.     

4H-SiC同质外延的绿带发光与缺陷的关系

利用室温光致发光谱(PL)对CVD法生长的4H-SiC同质外延特性进行研究,发现有绿带发光(GL)特性.用扫描电子显微镜(SEM) 、二次离子质谱(SIMS)和X射线光电子谱(XPS)技术获得了4H-SiC样品纵截面形貌和元素相对含量分布.结果表明,GL与4H-SiC晶体中碳空位(V_C)及络合体缺陷相关,V_C和缓冲层的扩展缺陷(点缺陷和刃位错等)是GL微观来源.GL的半峰宽(FWHM) 反映了参与复合发光的V_C及其络合缺陷能级分散的程度.室温下获得的样品GL强度和光谱波长度可用于分析4H-SiC外延中缺陷分布和晶体质量. 关键词： 绿带发光 4H-SiC同质外延 晶体缺陷     

Ⅱ-Ⅵ族碲化物体单晶低温光致发光谱研究

采用熔体法生长Ⅱ-Ⅵ族碲化物体单晶时,不同的生长条件及热经历过程会导致生长态晶体材料中,占主导的点缺陷类型存在较大的差异,进而影响了晶体的物理性能及器件的使用。低温光致发光(PL)谱作为一种无损检测方法,可以用于研究不同条件下生长的Ⅱ-Ⅵ族碲化物体单晶中的点缺陷和杂质的能级状态。对比富Te条件下生长的未掺杂ZnTe和CdTe晶体在8.6 K下的PL谱可以发现,电阻率较低的p型ZnTe晶体,其PL谱中,电子到中性受主复合发光峰(e, A0)强度高于施主-受主对复合发光峰(DAP),而高电阻率阻n型CdTe晶体则刚好相反,这可能是由于生长速率及降温过程的热经历不同导致占主导的本征点缺陷类型不同造成的。按化学计量比生长的未掺杂CdZnTe晶体,其PL谱中自由激子发光峰(D0, X)占主导,而(e, A0)峰强度高于DAP峰,变温PL谱测试表明当温度高于15 K时,(e, A0)峰与DAP峰逐渐叠加在一起。In掺杂导致在富Te条件下生长的CdZnTe晶体的PL谱中产生明显的A中心复合发光峰,与导带的能量差约为0.15 eV,主要与In补偿Cd空位形成的复合体[In+_CdV2-_Cd]-有关,且其强度与In掺杂元素的含量成正比。     

Effects of structural defects on the compressive buckling of boron nitride nanotubes

In this paper, we examined the buckling of perfect and defective armchair boron nitride nanotubes with three types of vacancy defects, i.e. B- and N- single vacancy defects and B–N- double vacancy defect, using molecular dynamics simulations. To this end, all systems were modeled with a Tersoff-type potential, which is able to accurately describe covalent bonding of BN systems. We applied external uniaxial compressive forces to the nanotubes in vacuum and derived the critical buckling loads and strains, at room temperature in an NVT-ensemble. Our results showed significant differences between the critical buckling strengths of pristine and defective nanotubes. The resistance to axial buckling decreased with the introduction of one vacancy defect, and the B–N- double vacancy was the most seriously damaged structure, followed by B-vacancy and N-vacancy defects. Furthermore, the B-vacancy was shown to have the most significant effect on the decrease of the critical buckling strain. This can be attributed to the excessive asymmetries and perturbations induced in the structure of the nanotube and the local deformations around the defective site around the B-vacancy, even before loading. Moreover, results show that reduction in the buckling strength of the nanotube due to the presence of more than one B-vacancy defect depends on their distribution. If the two or three defects are close to each other, they act as a single point of weakness and the critical buckling load is only slightly reduced (similar to the existence of only one vacancy defect). However, if the defects are at more distant points, the critical buckling load may experience a higher decrease. Results show that vacancy defects play a critical role in the compressive buckling performance of boron nitride nanotubes and special attention must be paid to the presence of structural defects when designing members against buckling, especially for micro- and nano-electro-mechanical systems. On the other hand, defect engineering is a great means for tailoring the buckling strength of boron nitride nanotubes, in cases where the nanotube is expected to absorb energy through compressive buckling deformation and is not designed against, but for buckling.     

六方AlN本征缺陷的第一性原理研究

用基于密度泛函理论平面波赝势法首先对六方AlN本征点缺陷(氮空位、铝空位、氮替代铝、铝替代氮、氮间隙、铝间隙)存在时的晶格结构进行优化，得到其稳定结构；然后通过各缺陷形成能的计算可得知其在生长过程中形成的难易程度；最后从态密度的角度对各种本征点缺陷引起的缺陷能级及电子占据情况进行了分析.发现除氮空位外其他本征缺陷在带隙中形成的能级都很深，要得到n型或p型AlN必须要引入外来杂质.计算得到的本征缺陷能级对于分析AlN的一些非带边辐射机理有重要帮助. 关键词： 六方AlN 形成能 缺陷能级 态密度     

Nb掺杂对γ-TiAl抗氧化能力影响的第一性原理研究

添加Nb被证实是提高TiAl合金抗氧化能力最有效的途径之一,但对于其机理仍然存在一些相互矛盾的解释.运用第一性原理方法对γ-TiAl氧化过程中存在的几种重要点缺陷杂质进行了系统的研究.在确定杂质的稳定结构基础之上,研究发现：γ-TiAl中Nb掺杂的形成能随着含量的增加而升高,导致γ-TiAl相的稳定性降低,对抗氧化性能造成不利影响;而间隙O和Ti空位的形成能随Nb掺杂量的增加而显著升高,因此Nb能有效地降低氧扩散及空位缺陷的进入,从而提高γ-TiAl的抗氧化性能;Nb掺杂对降低杂质含量的作用存在明显的局域特性,是一种近程作用,因此Nb在γ-TiAl中的作用与其含量和分布有关. 关键词： γ-TiAl 高温氧化 Nb掺杂 形成能     

KDP晶体本征中性点缺陷的第一性研究

 用第一性原理研究了KH2PO4(KDP)晶体中性本征点缺陷的形成能并计算了常温下点缺陷的浓度。计算得到中性填隙氢原子的形成能为2.05 eV,进而得到298 K下的浓度约为1.21×10^-17 mol/L。由于填隙氢原子在带隙中形成缺陷能级,并使能隙降低了2.6 eV, 因此消除填隙氢原子有利于提高晶体在355 nm附近的激光损伤阈值。计算得到的氧间隙、氧空位、钾空位和氢空位的形成能分别为0.60、5.25、6.50 和6.58 eV,常温下它们在晶体中也以较高的浓度存在。钾空位使晶胞体积增大约3.2%,并可能提高晶体电导率,从而降低光损伤阈值。P取代K的反位结构缺陷形成能尽管较低(4.1 eV), 但由于晶体生长溶液中P是以PO4四面体的形式存在,故此点缺陷的存在几率很小。