First-principles molecular-dynamics study of native oxide growth on Si(001)

Through first-principles molecular dynamics we study the low-temperature oxidation of the Si(001) surface from the initial adsorption of an O2 molecule to the formation of a native oxide layer. Peculiar features of the oxidation process are the early, spontaneous formation of Si4+ species, and the enhanced reactivity of the surface while the reactions proceed, until saturation is reached at a coverage of 1.5 ML. The channels for barrierless oxidation are found to be widened in the presence of both boron and phosphorous impurities.     

12C + 7Li Reaction measurements and the 12C(7Li,t)16O reaction

A measurement of the residues from the ¹²C + ⁷Li reaction has been obtained for ⁷Li energies from 10 to 38 MeV. From these measurements the fusion cross sections and critical angular momenta for the ¹²C + ⁷Li system have been deduced. Cross sections for the ⁷Li(¹²C, t)¹⁶O reaction have been obtained for ¹²C energies from 54 to 62 MeV at θ_lab = 2.7°. The critical angular momenta obtained from the fusion cross sections have been used to perform Hauser-Feshbach calculations for the ¹²C(⁷Li, t)¹⁶O reaction. These calculations have been compared to measured angular distributions over a wide energy range. By comparing the fusion cross sections required by the Hauser-Feshbach calculations to fit the ¹²C(⁷Li, t)¹⁶O(8.87 MeV) reaction and the measured residue cross section it is estimated that at least 80 % of the measured residues are fusion products. The calculations also indicate that direct processes dominate the population of many ¹⁶O levels at forward angles and the 10.35 MeV state at backward angles. The necessity for using a critical angular momentum in Hauser-Feshbach calculations is discussed.     

First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water

A first principles study of a hydrated electron in water at ordinary and supercritical conditions is presented. In the first case, the electron cleaves a cavity in the hydrogen bond network in which six H2O molecules form the solvation shell. The electron distribution assumes an ellipsoidal shape, and the agreement of the computed and the experimental optical absorption seems to support this picture. At supercritical conditions, instead, the H-bond network is not continuous and allows us to predict that the electron localizes in preexisting cavities in a more isotropic way. Four water molecules form the solvation shell but the localization time shortens significantly.     

Ge，Al掺杂锰硅化合物Mn4Si7的第一性原理计算

基于密度泛函理论（DFT）的第一性原理计算方法,对本征Mn4Si7以及Ge,Al单掺杂和共掺杂Mn4Si7的晶体结构,能带结构,态密度以及光学性质进行了计算和分析.计算结果表明：本征态Mn4Si7的禁带宽度为0.810 eV,为直接带隙半导体材料,掺杂后晶体结构稍微变化,禁带宽度减小,且共掺杂时禁带宽度最小,电导率最好.Al以及Ge,Al共同掺杂时会产生杂质能级.掺杂后光子能量向低能级方向移动,光电导率,光吸收,反射系数都有所增大,说明掺杂改善了Mn4Si7的光学性质,从而可以提高光伏发电效率.     

Ionic Pathways in Li13Si4 investigated by 6Li and 7Li solid state NMR experiments

Local environments and dynamics of lithium ions in the binary lithium silicide Li₁₃Si₄ have been studied by ⁶Li MAS-NMR, ⁷Li spin-lattice relaxation time and site-resolved ⁷Li 2D exchange NMR measurements as a function of mixing time. Variable temperature experiments result in distinct differences in activation energies characterizing the transfer rates between the different lithium sites. Based on this information, a comprehensive picture of the preferred ionic transfer pathways in this silicide has been developed. With respect to local mobility, the results of the present study suggests the ordering Li6/Li7>Li5>Li1>Li4 >Li2/Li3. Mobility within the z=0.5 plane is distinctly higher than within the z=0 plane, and the ionic transfer between the planes is most facile via Li1/Li5 exchange. The lithium ionic mobility can be rationalized on the basis of the type of the coordinating silicide anions and the lithium-lithium distances within the structure. Lithium ions strongly interacting with the isolated Si⁴⁻ anions have distinctly lower mobility than those the coordination of which is dominated by Si₂⁶⁻ dumbbells.     

第一性原理研究Al掺杂Mn4Si7的电子结构及光学性质

基于密度泛函理论框架下,利用第一性原理计算方法,对本征Mn₄Si₇以及不同Al掺杂浓度下Mn₄Si₇的电子结构及光学性质进行系统计算分析. Mn₄Si₇晶胞中有16个Mn原子及28个Si原子,建立4种Mn_16-xAl_xSi₂₈(x=0,2,4,8)的掺杂模型,计算结果表明：本征Mn₄Si₇的禁带宽度E_g =0.775 eV,属于间接带隙半导体,Al的掺入导致了Mn₄Si₇费米能级附近的电子结构发生改变,导带向低能方向发生偏移,价带向高能方向发生偏移,禁带宽度由0.775 eV降至零,呈现出金属性.计算还表明,在光子能量低能区域,Al的掺入使Mn₄Si₇的介电函数、折射率、吸收及反射系数等光学性质有所提升,改善了Mn₄S...     

Fusion around the barrier for 7Li+12C

Fusion cross-sections for the ⁷Li + ¹²C reaction have been measured at energies above the Coulomb barrier by the direct detection of evaporation residues. The heavy evaporation residues with energies below 3 MeV could not be separated out from the α-particles in the spectrum and hence their contribution was estimated using statistical model calculations. The present work indicates that suppression of fusion cross-sections due to the breakup of ⁷Li may not be significant for ⁷Li + ¹²C reaction at energies around the barrier.     

HT-7装置液态锂限制器实验中锂的腐蚀与沉积特性的研究

在磁约束聚变等离子体装置中, 面对等离子体的第一壁将直接影响高温等离子体性能及第一壁寿命, 具有表面自我修复的、能有效抑制边界粒子再循环的液态金属锂第一壁越来越被重视, 其中液态锂第一壁与等离子体相互作用的研究尤其重要. 本文研究了HT-7装置液态锂限制器实验中锂的表面腐蚀及在装置内沉积特性、及其对等离子体性能影响. 实验表明, 当锂与等离子体相互作用较弱时, 锂以微弱的蒸发及溅射形式从表面腐蚀并进入等离子体, 表现为锂的线辐射有所增强, 等离子体内杂质水平降低, 氢再循环降低, 有利于等离子体约束性能提高; 当锂与等离子体间的相互作用比较强时, 锂主要以锂滴形式直接进入等离子体, 引起锂的辐射爆发, 最终引发等离子体放电破裂. 通过对锂斑及样品的分析发现, 锂主要沉积在限制器周围, 并且在低场侧及沿着等离子体电流方向沉积居多, 表现为极向和环向分布不均匀, 这也导致边界粒子再循环分布的不均匀. 这些实验为研究液态锂第一壁与等离子体相互作用, 分析液态锂第一壁在托卡马克装置上应用具有重要参考意义.     

The 28Si(7Li, 7Be)28Al reaction at 36 MeV

The ²⁸Si(⁷Li, ⁷Be)²⁸Al reaction has been investigated at E_7Li = 36 MeV. States and groups of states were observed up to 5.3 MeV excitation in the ²⁸Al+⁷Be system. Experimental angular distribution for unresolved doublets of states at ≈ 0.0 and 0.44 MeV excitation, corresponding to ⁷Be in its ground state (⁷Be₀) and first excited states (⁷Be₁) with ²⁸Al in its ground state (3⁺) and first excited state (0.031 MeV, 2⁺) are compared with microscopic distorted wave approximation calculations.