通过掺杂V和F提高碳包覆的磷酸铁锂锂离子电池的电化学性能

在原位聚合合成方法的基础上,结合两步烧结过程制得LiFe_1-xV_x(PO₄)_(3-y)/₃F_y/C.V和F掺杂对碳包覆的磷酸铁锂材料的结构、形貌和电化学性能有影响.通过XRD、FTIR、SEM、充/放电测试和电化学阻抗谱对材料的结构、形貌和电化学性能进行了表征.结果表明,V和F的掺杂并没有破坏橄榄石结构中的LiFePO₄/C,但可以提高晶体结构的稳定,降低电荷的转移阻抗,提高锂离子扩散速度,改善了LiFePO₄/C材料的循环性能和高倍率性能.     

三明治结构Tan(B3N3H6)n+1 团簇的磁性和量子输运性质

利用密度泛函理论和非平衡格林函数方法, 本文对小尺寸团簇Ta_n(B₃N₃H₆)_n+1 (n ≤ 4)的磁性和量子输运性质进行了系统的研究. 计算结果表明, 此类体系采用三明治结构作为其基态并且具有较高的稳定性. 体系的磁矩随团簇尺寸的增大而线性增大. 当把Ta_n(B₃N₃H₆)_n+1团簇耦合到Au电极上时, 形成的Au-Ta_n(B₃N₃H₆)_n+1-Au体系在有限偏压下展示出了较强的自旋过滤能力, 因而可以被看做是一类新型的低维自旋过滤器.     

氧非正分La0.9Ba0.1MnO3-δ/SrTiO3:Nb p-n异质结的整流特性研究

利用脉冲激光沉积技术在掺Nb的SrTiO₃衬底上制备了氧非正分La_0.9Ba_0.1MnO_3-δ/SrTiO₃:Nb p-n异质结.在20—300K这一较宽的温度范围内获得了光滑的整流曲线.整流实验表明：该p-n异质结的正向扩散电压V_D随着温度升高在薄膜金属—绝缘转变温度附近出现极大值，表现出与氧正分La_0.9Ba_0.     

激光调Q CAI

从激光调Q速率方程出发,分析推导了激光调Q过程中,腔内光子数与工作物质内反转粒子数间的关系.再根据激光调Q的过程中,对腔Q值控制方式不同,将激光调Q技术分为:转镜调Q、声光调Q、电光调Q、饱和吸收调Q和脉冲透射式调Q.用C语言进行了激光调Q CAI软件的开发研制,获得了将文学、图形、动画和计算融为一体的,直观而生动地将调Q的理论和过程再现于屏幕的CAI课件.介绍了课件的内容、结构及其特点.     

Al2O3Hx(x=1—3)分子团簇的结构与光谱研究

用密度泛函理论(DFT)的B3lyp方法在6-311++g(d,p)水平上对Al₂O₃H_x(x=1—3)分子的几何构型, 电子结构, 振动频率等性质进行了系统研究. 并给出了它们可能基态结构的总能量(E_T), 零点能(E_z), 摩尔热容(C_v), 标准熵(S), 原子化能(ΔE_m), 垂直电离能(IP)及垂直电子亲和能(E_A). Al₂O₃H和Al₂O₃H₂分子可能的基态的几何构型都为平面结构. Al₂O₃H₃的两个可能为基态的几何构型都是在立体Al₂O₃(D_3h)的几何结构基础上加三个氢原子构成. 这三个分子的能量最低结构为Al₂O₃H(²A′)C_s, Al₂O₃H₂(¹A′) C_s, Al₂O₃H₃ (²A) C₁.     

Cs2 NaMF6(M=Al,Ga):Cr3+络合分子体系局域结构和基态分裂的理论研究

采用双自旋轨道耦合系数模型并结合完全能量矩阵的方法对Cs₂NaMF₆(M=Al, Ga):Cr³⁺ 体系中Cr³⁺ 离子的基态分裂和局域结构进行了研究.通过模拟光谱和EPR谱确定了Cr³⁺ 取代 M³⁺ 形成的两种占位结构的畸变角,发现用双自旋轨道耦合系数模型与单自旋轨道耦合系数模型计算出的畸变角Δθ存在较大的差异.这表     

Mn4+掺杂对BiFeO3陶瓷微观结构和电学性能的影响研究

利用传统的固相反应法制备了BiFe_1-xMn_xO₃ (x= 0-0.20)陶瓷样品, 研究了不同Mn⁴⁺掺杂量对BiFeO₃陶瓷密度、物相结构、显微形貌、 介电性能和铁电性能的影响.实验结果表明:所制备的BiFe_1-xMn_xO₃ 陶瓷样品的钙钛矿主相均已形成,具有良好的晶体结构, 且在掺杂量x=0.05附近开始出现结构相变.随着Mn⁴⁺添加量的增加, 体系的相结构有从菱方钙钛矿向斜方转变的趋势,且样品电容率大幅度增大, 而介电损耗也略有增加;在测试频率为10⁴ Hz条件下, BiFe_0.85Mn_0.15O₃ (ε_r=1065)的 ε_r是纯BiFeO₃ (ε_r=50.6)的22倍; 掺杂后样品的铁电极化性能均有不同程度的提高,可能是由于Mn⁴⁺稳定性优于 Fe³⁺,高价位Mn⁴⁺进行B位替代改性BiFeO₃陶瓷, 能减少Bi³⁺挥发,抑制Fe³⁺价态波动,从而降低氧空位浓度,减小样品的电导和漏电流.     

N2O+离子A2Σ+电子态高振动能级的转动结构分析

利用一束波长为36055nm的激光，通过(3+1)共振多光子电离方法制备纯净的且处于X²Π_1/2，3/2(000)态的N₂O⁺离子，用另一束激光激发所制备的离子到第一电子激发态A²Σ⁺的不同振动能级，然后解离，通过检测解离碎片NO⁺强度随光解光波长的变化，得到了转动分辨的N₂     

ErP5O14非晶玻璃的红外量子剪裁

研究了Er_1.0P₅O₁₄铒非晶玻璃的红外量子剪裁现象. 从吸收谱和激发光谱的计算比较中肯定了Er_1.0P₅O₁₄非晶 玻璃的1537.0 nm红外荧光为多光子量子剪裁荧光. 从Er_1.0P₅O₁₄非晶玻璃的可见和红外荧光发射光谱中发现激发²H_11/2, ⁴G_11/2和⁴G_9/2能级所导致的⁴I_13/2→⁴I_15/2量子剪裁红外荧光很强;基于自发辐射速率、无辐射弛豫速率和能量传递速率等参数的计算,对其量子剪裁机理进行了分析.发现起源于基态的强下转换能量传递{²H_11/2→⁴I_9/2,⁴I_15/2→⁴I_13/2},{⁴G_11/2→⁴I_13/2, ⁴I_15/2→²H_11/2},{⁴G_9/2→⁴F_7/2,⁴I_15/2→⁴I_13/2}和{⁴G_9/2→⁴I_13/2, ⁴I_15/2→²H_11/2}是导致Er_1.0P₅O₁₄非晶玻璃具有强的三光子和四光子量子剪裁红外荧光的原因.研究结果对改善太阳能电池效率有一定意义.     

不同氮流量制备Mn3CuNx薄膜及其电、磁输运性质的研究

采用对靶磁控溅射方法在单晶Si(100)基片上制备了反钙钛矿结构的Mn₃CuN_x薄膜.通过控制制备过程中的反应气体氮气(N₂) 流量(N₂/Ar+N₂), 研究了氮含量对Mn₃CuN_x薄膜结构及物理性能的影响.分别利用X射线衍射仪、俄歇电子能谱、 原子力显微镜、X射线光电子能谱、物理性能测试系统和超导量子干涉仪, 对所制备薄膜的晶体结构、成分、表面形貌和电、磁输运性质进行了测试.结果表明:制备的薄膜均为反钙钛矿立方结构,且沿 (200) 晶面择优生长.随着氮含量的增大,薄膜表面粗糙度和颗粒度尺寸逐渐增大, 导致电阻率增加.氮含量对薄膜的电输运性质没有影响,所有薄膜电阻率均随着温度的降低逐渐增大, 呈现半导体型导电行为,这与对应的块体材料结果相反.Mn₃CuN_x薄膜随着测试温度的增大发生了 亚铁磁到顺磁的磁转变,且N含量的增大降低了磁有序转变温度,主要是由于N缺陷对Mn₆N八面体结构中 磁交换作用的影响所致.     

Uncontrollable computational growth in theoretical physics

Some new results in the theory of synchronous parallel computation indicate there may be fundamentally unavoidable limitations to computing in certain kinds of large computational problems arising naturally in science and engineering. These limitations are in the nature of uncontrolled growth (discontinuous jumps) in computation times under fixed programming schemes, and arise for computations allowing arbitrary (uniform) inputs overF ⁿ for sufficiently largen, whereF is a finite field. Instances of such discontinuity may appear, for example, in very-large-scale Monte Carlo simulations, such as those being contemplated for carrying out quantum chromodynamics (QCD) computations on lattices of substantially larger size than is now practicable. In this case, the QCD simulation may encounter abnormally (and unexplained) long run times on particular internally generated updates, resulting in distortion among timeweighted runs. The mechanism of these updates is believed to satisfy our necessary assumption of fixed encodings over uniform inputs.     

A Gibbs free energy formula for protein folding derived from quantum statistics

The fundamental law for protein folding is the thermodynamic principle. The amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy. Lacking of a Gibbs free energy formula is the reason that all ab initio protein structure prediction only empirical and various empirical energy surfaces or landscapes are introduced to fill the gap. We make a quantum mechanics derivation of the Gibbs free energy formula G(X) using quantum statistics for a single conformation X. For simplicity, only monomeric self folding globular proteins are considered.     

A Relativistic Gauge Theory of Nonlinear Quantum Mechanics and Newtonian Gravity

A new kind of gauge theory is introduced, where the minimal coupling and corresponding covariant derivatives are defined in the space of functions pertaining to the functional Schrödinger picture of a given field theory. While, for simplicity, we study the example of a \(\mathcal{U}(1)\) symmetry, this kind of gauge theory can accommodate other symmetries as well. We consider the resulting relativistic nonlinear extension of quantum mechanics and show that it incorporates gravity in the (0+1)-dimensional limit, similar to recently studied Schrödinger-Newton equations. Gravity is encoded here into a universal nonlinear extension of quantum theory. A probabilistic interpretation (Born’s rule) holds, provided the underlying model is scale free.     

Canp-adic numbers be useful to regularize divergent expectation values of quantum observables?

We show howp-adic analysis can be used in some cases to treat divergent series in quantum mechanics. We consider examples in which the usual theory of the Schrödinger equation would give rise to an infinite expectation value of the energy operator. By usingp-adic analysis, we are able to get a convergent expansion and obtain a finite rational value for the energy. We present also the main ideas to interpret a quantum mechanical state by means ofp-adic statistics.     

A new theory of elementary matter part III: A self-consistent field theory of electrodynamics and correspondence with quantum mechanics

This paper exploits the axioms and general mathematical structure of a new theory of elementary matter, thus far developed in two earlier papers (Sachs, 1971b, c). It is shown here, in an explicit fashion, how the exact form of this theory approaches that of quantum mechanics of a many-particle system that interacts electromagnetically. The form of the mathematical expression of quantum mechanics of a many-particle system is found to be a linear approximation for the nonlinear (deterministic) field theory of this author's approach. The latter approximation is valid only when the components of the (asserted) closed system are sufficiently weakly coupled so that it appears as a many-particle system. The physical equivalent of the Pauli exclusion principle is derived in this paper as anexact feature of the theory, which is, in fact, sensitive to its closed and nonlinear features. It is then shown how the Fermi-Dirac statistics in particle physics follows from the present nonlinear theory only in a linear approximation.     

一种测量GaAs-GaAlAs行波激光放大器增益特性的实验方法

本文报导了一种测量光耦合效率η的新实验方法。这个方法是建立于p-n结短路光电流原理上的。本文推导出适合于行波激光放大器的光耦合效率的公式。短路光电流用一检流计测量,利用公式获得光耦合效率的实验值。利用实验所测光耦合效率,测量了行波激光放大器的增益随注入电流变化的规律,其结果和实验符合。另外本文还介绍了在脉冲注入电流条件下测行波半导体激光放大器增益的实验方法。     

Essay: Quantum Field Theory Is Not Merely Quantum Mechanics Applied to Low Energy Effective Degrees of Freedom

It is commonly assumed that quantum field theory arises by applying ordinary quantum mechanics to the low energy effective degrees of freedom of a more fundamental theory defined at ultra-high-energy/short-wavelength scales. We shall argue here that, even for free quantum fields, there are holistic aspects of quantum field theory that cannot be properly understood in this manner. Specifically, the subtractions needed to define nonlinear polynomial functions of a free quantum field in curved spacetime are quite simple and natural from the quantum field theoretic point of view, but are at best extremely ad hoc and unnatural if viewed as independent renormalizations of individual modes of the field. We illustrate this point by contrasting the analysis of the Casimir effect, the renormalization of the stress-energy tensor in time-dependent spacetimes, and anomalies from the point of quantum field theory and from the point of view of quantum mechanics applied to the independent low energy modes of the field. Some implications for the cosmological constant problem are discussed.     

Computational studies of the halooxyhalocarbenes XOCX (X = F,Cl)

Ab initio calculations at the B3LYP, MP2, MP4 and CCSD(T) levels of theory were performed to predict the stability of the halooxyhalocarbenes, XOCX (X = F, Cl). The calculations indicate that the nonlinear FOCF molecule is stable with an energy 16 kJ mol^?1 below the energy of possible reacting fragments F₂ and CO. However, a nonlinear equilibrium structure for ClOCCl was located, but it was found to be about 192 kJ mol^?1 higher in energy than the energy of Cl₂ and CO. The charge distribution in these molecules was analysed using the atoms in molecules (AIM) method.     

自发参量下转换机理及应用研究综述

自发参量下转换(spontaneous param etric down-conversion,SPDC)光场是一种非经典光场,它是由单色泵浦光子流和量子真空噪声对非线性晶体的综合作用而产生的。基于量子理论解释了SPDC光场的产生机理,说明从经典理论如何理解SPDC光场。较全面介绍了SPDC光场的非经典特性及在激光技术、遥感、量子通讯等领域的应用研究进展,展望了它应用研究的发展方向与前景。