Strain analysis of misfit dislocations in α-Fe2O3/α-Al2O3 heterostructure interface by geometric phase analysis

The α-Fe₂O₃/α-Al₂O₃ heterostructure interfaces have been studied using transmission electron microscopy (TEM). The interface exhibited coherent regions separated by equally spaced misfit dislocations. The misfit dislocations were demonstrated to be edge dislocations with dislocation spacing of ∼4 nm. The strain fields around the misfit dislocation core were mapped using a combination of geometric phase analysis and high-resolution transmission electron microscopy images. The strain measurement results were compared with the Peierls–Nabarro dislocation model and the Foreman dislocation model. These comparisons show that the Foreman model (a = 2) is the most appropriate theoretical model to describe the strain fields of the dislocation core.     

Orientation relationship between α-Fe precipitate and α-Al2O3 matrix in iron-implanted sapphire

Fe ions were implanted into α-Al₂O₃ single crystals (sapphire) at room temperature and annealed in a reducing atmosphere. The orientation relationships (ORs) between α-Fe particles and sapphire matrix were investigated using transmission electron microscopy (TEM). All the α-Fe particles have the orientation relationship (OR) of (1 1 1)_α-Fe || (0 0 0 1)_sapphire and ${[1\overline{1}0]}_{\alpha \text{-Fe}}\left|\right|{[11\overline{2}0]}_{\text{sapphire}}$ with sapphire. This OR is predicted precisely by the coincidence of reciprocal lattice points (CRLP) method. The other OR of (1 1 0)_α-Fe || (0 0 0 1)_sapphire and ${[111]}_{\alpha \text{-Fe}}\left|\right|{[5\overline{1}\overline{4}0]}_{\text{sapphire}}$ reported before is confirmed by the same method to be one of the secondary preferred orientation relationships in the α-Fe/sapphire system.     

α-Al2O3(0001)基片表面结构与能量研究

对α-Al2O3(0001)晶体表层三种不同终止原子结构的计算模型,在三维周期边界条件下的κ空间中,采用超软赝势平面波函数描述多电子体系.应用基于密度泛函理论的局域密度近似,计算了不同表层结构的体系能量,表明最表层终止原子为单层Al的表面结构最稳定.对由10个原子组成的菱形原胞进行了结构优化,得到晶胞参数值(a0＝0.48178nm)与实验报道值误差小于1.3%.进一步计算了超晶胞(2×2)表面弛豫,弛豫后原第2层O原子层成为最表层; 对不同表层O,Al原子最外层电子进行了布居分析,表面电子有更大的概率被定域在O原子的周围,表面明显地表现出O原子的电子表面态.     

α-Al2O3(0001)表面原子缺陷对ZnO吸附影响

采用基于密度泛函理论的分子动力学方法，对α-A12O3(0001)表面A1，O原子空位缺陷及其对ZnO吸附进行了理论计算．电子局域函数显示了表面空位处的电子密度变化，表面Al原子空缺处有非常明显的缺电子区域，悬挂键临近O的电子密度增大，有利于对Zn的吸附；O原子空缺处的Al原子处存在孤立电子，其ELF值为0．05-0．3，将有利于同电负性较大的O或O^2-结合．通过吸附动力学模拟与体系能量的计算发现，表面缺陷显著增强了表面的化学吸附，空缺原子处都被吸附原子填补，吸附结合能远大于单晶表面的情况．在Al空缺的表面，由于ZnO的O与表面O形成双键，破坏了α-Al2O3(0001)表面O六角对称结构，减小了O的表面扩散，从而不利于规则的ZnO薄膜生长．相反，O的空缺表面，弥补了α-Al2O3(0001)表面O空位缺陷，不影响基片表面O六角对称结构．     

α-Al2O3(0001)表面弛豫及其对表面电子态的影响

在周期边界条件下的κ空间中 ,采用基于密度泛函理论的局域密度近似平面波超软赝势法 ,对最外表面终止层为单层Al的α Al2 O3 超晶胞 (2× 2 ) (0 0 0 1)表面结构进行了弛豫与电子结构计算研究 .结果表明 ,最外表面Al-O层有较大的弛豫 ,明显地影响了表面原子与电子结构 ,布居分析表明表面电子有更大的几率被定域在O原子的周围 ,表现出O的表面态 .进一步分析了表面弛豫前后表面电子密度、态密度变化 ,表面能级分裂主要来自于O的 2 p轨道电子态变化 .通过对比弛豫前后的表面电子局域函数 (ELF)图 ,分析了表面成键特性 .     

α-Al2O3单晶的热释光和光释光特性

研究了纯α-Al2O3单晶的热释光发光曲线和三维发光谱,以及光释光衰变曲线,对它们的发光机理和剂量学特性进行了分析和讨论.实验观察到α-Al2O3单晶β射线照射后立即测量的热释光发光曲线,有峰温为76℃和207℃两个发光峰.经γ射线照射数小时后测量的三维发光谱,只有峰温207℃波长为416 nm发光峰,它与α-Al2O3:C晶体的发光波长基本相同,是受热激发到导带的电子与F+心复合所生成的F心激发态3P跃迁至基态1S发的光.用热释光动力学方程拟合不同照射剂量的发光曲线,207 ℃发光峰的峰温基本不随剂量而变化,形状因子μg的平均值为0.415±0.001,该发光峰的剂量响应为线性-亚线性,表明它基本符合一级动力学模型所预言的发光峰.实验还测定了纯α-Al2O3单晶辐照不同剂量后,470 nm波长激发的光释光衰变曲线.用两个指数衰变函数拟合光衰变曲线得到的衰变时间常数τ1(平均值为2.63±0.07s)基本不随剂量而变化,而τ2则在0.12至12 Gy范围内有明显下降趋势,大于12 Gy时无明显变化,约75s.时间常数τ1对应的光释光强度和吸收剂量的关系为线性-亚线性.     

Misfit Stress Relaxation in α-Ga2O3/α-Al2O3 Heterostructures via Formation of Misfit Dislocations

Physics of the Solid State - A theoretical model of misfit stress relaxation in film/substrate α-Ga2O3/α-Al2O3 heterostructures with allowance for lattice anisotropy of heterostructure...     

Conduction mechanism in Na+ β-Al2O3

Potential calculations using Coulomb, short-range repulsive and polarization terms have been performed using Wang's method combined with the Busing WMIN version in order to analyze different collective in-phase modes of conductivity in Na⁺ β-Al₂O₃. It is concluded that among the various modes, the interstitialcy like caterpillar mechanism is the most favourable for conductivity and that the formation of pairs of Na⁺ is favoured by the polarization energy. A critical review of some conductivity mechanisms is made. Among the three categories of Na⁺ ions which are reported, at 300 K, two have a residence time shorter than 5 × 10⁻¹⁰ s. These results are compared with Raman and quasi elastic neutron results.     

温度对α-Al2O3(0001)表面吸附生长ZnO影响的DFT研究

用密度泛函理论的甲面波赝势法对 ZnO 在α-Al_2O_3(0001)表面吸附生长进行了动力学计算.400、600、800℃时,平均每个 ZnO 的吸附能分别为4.16±0.08、4.25±0.11、4.05±0.23eV.温度对 ZnO/α- Al_2O_3(0001)界面有显著影响.400℃的 ZnO 的吸附生长中未出现 Zn 六角对称的偏转,计算得到 ZnO[10(?)0]明显平行于基片[10(?)0], 该温度有利于最外层为 Zn 原子的薄膜表面.600℃的 ZnO 吸附生长过程中存在两种表面结构,一种是表面原子终止于 Zn,ZnO 薄膜[10(?)0]//基片[10(?)0]；另一种结构是表面原子终止于 O,ZnO 薄膜[10(?)0]//基片[11(?)0],这两种表面结构有大约1.6eV 的能垒,后者更稳定.因此,600℃左右是蓝宝石上生长 ZnO 薄膜的理想温度,有利于形成 Zn-O-Zn-O-Zn-O 双层为单元的纤锌矿结构.该温度下,Zn-O 平均键长为0.190±0.01nm,其 ELF 值表明(基片)O-Zn-O 具有明显的共价键特征,而(Zn)O-Al(基片)表现出明显的离子健特征.800℃下,基片表面 Al、O 原子离解导致表面界面结构混乱,没有出现 Zn 六角对称结构.     

动力学研究AlN/α-Al2O3(0001)薄膜生长初期的吸附与扩散

采用基于第一性原理的从头计算分子动力学方法,计算了300-800℃下AlN吸附过程与系统能量、动力学轨迹以及扩散系数.研究表明,吸附过程由物理吸附、化学吸附和表面稳定态三个阶段组成,在吸附成键过程中,温度越高,粒子平均表面扩散能力增强.N原子的扩散系数大于Al原子的扩散系数,尤其是在物理吸附阶段.在较高温度条件下(大于700℃),N的解吸附作用明显增强,不利于AlN的稳定吸附生长,500-700℃之间的温度有利于AlN在α-Al2O3(0001)表面的稳定吸附生长.     

Atom location in complex lattices: Pb in α-Al2O3

The channeling technique has been used to locate Pb implanted into α-Al₂O₃ single crystal. The main purpose has been to learn how to obtain information about the location of an impurity in a complex structure. A Pb location is proposed according to data of full angular scans through different axial and planar channeling dips.     

Pulsed laser deposition of Eu:Y2O3 thin films on (0001) α-Al2O3

This paper focuses on the preparation and characterization of crystalline thin films of rare-earth-doped sesquioxides (Y₂O₃, Lu₂O₃) grown by pulsed laser deposition on single-crystal (0001) sapphire substrates. X-ray diffraction measurements show that the films with thicknesses between 1 nm and 500 nm were highly textured along the 111 direction. Using Rutherford backscattering analysis, the correct stoichiometric composition of the films was established. The emission and excitation spectra of europium-doped films with a thickness 100 nm look similar to those of the corresponding crystalline bulk material, whereas films with a thickness 20 nm show a completely different emission behavior. PACS 68.55.Jk; 78.66.Nk; 81.15.F     

α-Al2O3:C晶体的热释光和光释光特性

以高纯α-Al2O3和石墨为原料,采用温梯法生长了α-Al2O3:C晶体,使用Ris TL/OSL-DA-15型热释光和光释光仪研究了其热释光和光释光特性.α-Al2O3:C晶体在462 K附近有单一热释光峰,发射波长位于410 nm.随着辐照剂量的增加,热释光强度逐渐增强,462 K的热释光特征峰位置保持不变.α-Al2O3:C晶体的光释光衰减曲线由快衰减和慢衰减两个部分组成,随着辐照剂量的增加,快衰减部分衰减速率变化不大,而慢衰减部分衰减速率加快.在5×10-6-10 Gy剂量范围内,α-Al2O3:C晶体的热释光剂量响应呈现良好的线性关系,30 Gy时达到饱和;光释光剂量响应在5×10-6-60 Gy剂量范围内呈现良好的线性关系,100 Gy时达到饱和.与热释光相比,光释光剂量响应具有更高的灵敏度和更宽的线性剂量响应范围.     

Possible cage motion of interstitial Fe in α-Al 2 O 3

In addition to spectral components due to Fe^2?+? and Fe^3?+?, a single line is observed in emission Mössbauer spectra following low fluence (<10¹⁵ cm^???2) implantation of ⁵⁷Fe*, ⁵⁷Mn and ⁵⁷Co in α-Al₂O₃. For the ⁵⁷Co and ⁵⁷Mn implantations, the intensity of the single line is found to depend on the emission angle relative to the crystal symmetry axis. This angular dependence can be explained by a non-isotropic f-factor and/or motion of the Fe ion between sites in an interstitial cage. It is argued that interstitial cage motion is a more likely explanation, as this can account for the lack of quadrupole splitting of the line.     

Extraction of some trapping parameters from experimental thermoluminescence (TL) signal of alumina (α-Al2O3) using analytical models

The exploitation of thermoluminescence (TL) signals constitutes the background of important and phenomenological methods used for estimating the kinetic parameters such as the activation energy (E), the frequency factor (s) and the general order of kinetics (b). These parameters are, in general, poorly known and all the used methods often diverge on their determined values. In the present paper, we investigate the suitability of the general phenomenological equations used to extract some trapping parameters from experimental TL signals of alumina (α-Al₂O₃). α-Al₂O₃ TL signal exhibits, under hard uv-irradiation (4.8 eV), two TL-main peaks located at 415 nm and 696 nm corresponding to F and Cr³⁺ centers respectively. To this aim, we numerically computed the analytical expression of TL which results from general order kinetic (b) taking into account the trapped charge concentration and the radiative/retrapping yield R. The computed curves for R = 1 fit perfectly the experimental data, allowing the extraction of some TL data as E, b and s from TL bands of alumina.     

DFT study of carbon monoxide adsorption on α-Al2O3(0001)

The adsorption of CO on α-Al₂O₃(0001) was studied using the DFT-GGA computational method and on α-Al₂O₃ powder experimentally by Infra red spectroscopy. The core and valence level regions of α-Al₂O₃(0001) single crystal surface were also studied experimentally. Ar ions sputtering of the surface results in a slight but reproducible decrease in the XPS O2p lines in the valence band regions due to preferential removal of surface (and near surface) O atoms. Core level XPS O1s and Al2p further confirmed oxygen depletion with an associated surface stoichiometry close to Al₂O_2.9. The adsorption energy of CO was computed and found equal to 0.52 eV for θ = 0.25, it decreased to 0.42 eV at θ = 1. The IR frequency of νCO was also computed and in all cases it was blue shifted with respect to gas phase CO. The shift, Δν, decreased with increasing coverage where it was found equal to 56 cm^? 1 for θ = 0.25 and decreased to 30 cm^? 1 for θ = 1. Structural analyses indicated that the change in the adsorption energy and the associated frequency shift is due to surface relaxation upon adsorption. Experimentally the adsorption of CO gave rise to one main IR peak at 2154 cm^? 1 at 0.3 Torr and above. Two far smaller peaks are also seen at lower pressures of 0.03–0.2 Torr at 2189 and 2178 cm^? 1. The isosteric heat of adsorption was computed for the IR band at 2154 cm^? 1 and was found equal to 0.2 eV which did not change with coverage in the investigated range up to θ = 0.6.