Related papers: Revisiting the domain model for lithium intercalat…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
During the intercalation of lithium in layered host materials such as graphite, lithium atoms can move within the plane between two neighboring graphene sheets, but cannot cross the sheets. Repulsive interactions between atoms in different…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
Graphite is the most widely used anode material in lithium-ion batteries with over 98% market share. However, despite its first application over 30 years ago, the lithium insertion processes and associated dynamics in graphite remain poorly…
By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during…
Multi-component membranes such as ternary mixtures of lipids and cholesterol can exhibit coexistence regions between two liquid phases. When such membranes adhere to a corrugated substrate, the phase separation process strongly depends on…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
A phase-field model is developed to simulate intergranular corrosion of ferritic/martensitic steels exposed to liquid lithium. The chromium concentration of the material is used to track the mass transport within the metal and liquid…
We present detailed multi frequency resonant Raman measurements of potassium graphite intercalation compounds (GICs). From a well controlled and consecutive in-situ intercalation and high temperature de-intercalation approach the response…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
We present a non-perturbative study of the lambda phi**4 model on a non-commutative plane. The lattice regularised form can be mapped onto a Hermitian matrix model, which enables Monte Carlo simulations. Numerical data reveal the phase…
Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…
Graphene on silicon carbide (SiC) bears great potential for future graphene electronic applications because it is available on the wafer-scale and its properties can be custom-tailored by inserting various atoms into the graphene/SiC…
We present results from Monte Carlo simulations of a three dimensional fermionic field theory which can be derived from a model of graphene in which electrons interact via a screened Coulomb potential. For our simulations we employ lattice…
Various bandstructure engineering methods have been studied to improve the performance of graphitic transparent conductors; however none demonstrated an increase of optical transmittance in the visible range. Here we measure in situ optical…
We investigate the non-equilibrium stationary state of a translationally invariant one-dimensional driven lattice gas with short-range interactions. The phase diagram is found to exhibit a line of continuous transitions from a disordered…
We investigate the energetic ground states of a model two-phase system with 1/r^3 dipolar interactions in two dimensions. The model exhibits spontaneous formation of two kinds of periodic domain structure. A striped domain structure is…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…