相关论文: How to adequately describe full range intercalatio…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Using a novel electrochemical phase-field model, we question the common belief that LixFePO4 nanoparticles separate into Li-rich and Li-poor phases during battery discharge. For small currents, spinodal decomposition or nucleation leads to…
Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…
Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate…
Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
The lattice dynamics of hcp crystalline 4He is studied at zero temperature and for two different densities (near and far from melting), using a ground-state path-integral quantum Monte Carlo technique. The complete phonon dispersion is…
The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
In this study, we reexamine the long-range interaction between two atoms placed in an equilibrium thermal radiation environment. Employing the formalism of quantum electrodynamics at finite temperatures, we derive an expression for the…
The LHC has brought much new information on total, elastic and diffractive cross sections, which is not always in agreement with extrapolations from lower energies. The default framework in the Pythia event generator is one case in point.…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
The Lieb-Liniger equation of state accurately describes the zero-temperature universal properties of a dilute one-dimensional Bose gas in terms of the s-wave scattering length. For weakly-interacting bosons we derive non-universal…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Tailoring the properties of correlated oxides is accomplished by chemical doping, pressure, temperature or magnetic field. Photoexcitation is a valid alternative to reach out-of-equilibrium states otherwise inaccessible. Here, we…
We propose a lattice gas model to account for linear chain structures adsorbed on (112) faces of W and Mo. The model includes a dipole-dipole interaction as well as a long-ranged indirect interaction. We have explicitly demonstrated that…
An ab-initio calculation of the inelastic neutral reaction of neutrino on 4He is presented, including realistic nuclear force and full final state interaction among the four nucleons. The calculation uses the powerful combintation of the…
The absorption spectra of the cold Na2 molecule dressed by a linearly polarized standing laser wave is investigated. In the studied scenario the rotational motion of the molecules is frozen while the vibrational and translational degrees of…
Atoms and ions of Lanthanides have multiple opens shells along with an open $4f^k$ subshell. This paper studies the effect of electron correlation in such systems and how wave functions can be determined for the accurate prediction of…