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Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in LixMn2O4 and its dependence on the lithium concentration x. The open circuit potential shows clearly the two plateaus in the charge/discharge curve, which agrees well with the experimental results. The two plateaus become more and more steep when the temperature is increased. The simulated ionic conductivity shows an M-shaped curve in the plot of ionic conductivity cr versus x when the simulation temperature is low. Interestingly,the minimum valley, which lies at the middle single-phase area near x=0.5, disappears gradually when the temperature increases to 453K. 相似文献
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在固体物理学课程中,由于涉及到一些高等数学知识,理解联接正格子和倒格子空间的傅里叶变换过程一直是教学难点之一.本文从晶体结构的周期性特征出发,并结合简易的数学推导,对傅里叶变换过程进行了详细的解读,并且对其中的关键步骤给出了凸显物理内涵的解释. 相似文献
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Effect of the stoichiometry on the electronic structure of the Ni(111)/α-Al2O3(0001) interface: a first-principles investigation 下载免费PDF全文
In this paper first-principles calculations of Ni(111)/α-Al2O3(0001) interfaces have been performed, and are compared with the preceding results of the Cu (111)/α-Al2O3(0001) interface [2004 Phil. Mag. Left. 84 425]. The AI- terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu(111)/α Al2O3(0001) interface. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. On the other hand, the adhesion nature of the Al-terminated interface is the image-like electrostatic and Ni-Al hybridization interactions, the latter is substantial and cannot be neglected. Charge transfer occurs from Al2O3 to Ni, which is opposite to that in the O=terminated interface. The charge transfer direction for the Al-terminated and O-terminated Ni(111)/α-A1203(0001) interfaces is similar to that in the corresponding Cu(111)/α- Al2O3(0001) interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively. 相似文献
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电池内部不可控的枝晶生长问题严重地影响着电池的循环性能和安全性能,这对于锂金属电池的实际应用是一个严峻的挑战。尽管已有较多的实验和理论研究工作聚焦于电极间锂离子各向异性输运特性对枝晶形貌的影响,但仍有一些开放性的问题有待进一步研究,例如,如何将枝晶生长的动态演变与电解液性质、电势分布或隔膜多孔结构诱导的锂离子各向异性输运关联起来。我们通过将锂离子在电解液中的扩散系数(DL)表示为二阶张量的形式并进行相场模拟,发现Dyy:Dxx比值的增加,以及电势诱导的电极/电解液界面锂离子快速扩散层均可以降低界面处锂离子浓度梯度和电势梯度,从而减弱枝晶生长的驱动力。我们还发现隔膜基体与y方向之间夹角的增大也会显著促进电解质中的锂离子各向异性输运特性,以利于抑制枝晶生长。籍此本文提出设计Dyy:Dxx=10:1的电解液和基体倾斜角为arctan (0.5)的隔膜用于锂金属电池。该相场研究有望为设计具有抑制枝晶能力的电解质或隔膜提供指导。 相似文献
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Multi-scale computation methods: Their applications in lithium-ion battery research and development 下载免费PDF全文
Based upon advances in theoretical algorithms, modeling and simulations, and computer technologies, the rational design of materials, cells, devices, and packs in the field of lithium-ion batteries is being realized incrementally and will at some point trigger a paradigm revolution by combining calculations and experiments linked by a big shared database,enabling accelerated development of the whole industrial chain. Theory and multi-scale modeling and simulation, as supplements to experimental efforts, can help greatly to close some of the current experimental and technological gaps,as well as predict path-independent properties and help to fundamentally understand path-independent performance in multiple spatial and temporal scales. 相似文献
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The physical fundamentals and influences upon electrode materials' open-circuit voltage(OCV) and the spatial distribution of electrochemical potential in the full cell are briefly reviewed. We hope to illustrate that a better understanding of these scientific problems can help to develop and design high voltage cathodes and interfaces with low Ohmic drop. OCV is one of the main indices to evaluate the performance of lithium ion batteries(LIBs), and the enhancement of OCV shows promise as a way to increase the energy density. Besides, the severe potential drop at the interfaces indicates high resistance there, which is one of the key factors limiting power density. 相似文献
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First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries 总被引:2,自引:0,他引:2 下载免费PDF全文
The electronic structure and ionic dynamic properties of pure and Na doped (Li site) LiFePO4 have been investigated by first-principles calculations. The band gap of the Na doped material is much narrow than that of the undoped one, indicating of better electronic conductive properties. First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion. The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway, indicating that the ionic conductive property is also improved, as compared with the high valance doping (such as CF) cases. 相似文献
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采用水热合成法制备出Fe2(MoO4)3样品, 并用高温X-射线衍射、热重和差示扫描量热同步热分析仪对其进行表征, 发现样品在510 ℃附近发生低温单斜相和高温正交相之间的可逆相变, 且正交相表现出负膨胀特征. 采用第一性原理计算了正交相Fe2(MoO4)3 的原子、电子结构以及声子谱、声子态密度, 并和可获得的实验结果进行了系统的比较. 结果显示正交相Fe2(MoO4)3中MoO4四面体较之FeO6八面体具有更强的刚性. 发现最低频的光学支处具有最负的格林乃森(Grüneisen)系数, MoO4四面体和FeO6 八面体相连的桥氧原子的横向振动、FeO6八面体柔性扭曲转动以及MoO4四面体的刚性翻转共同导致了Fe2(MoO4)3负膨胀现象的发生. 相似文献