Related papers: Grain boundaries control lithiation of solid solut…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
Li1.5Al0.5Ge1.5(PO4)3 (LAGP) is a promising oxide solid electrolyte for all-solid-state batteries due to its excellent air stability, wide electrochemical stability window and cost-effective precursor materials. However, further improvement…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…
The capacity fade of modern lithium ion batteries is mainly caused by the formation and growth of the solid-electrolyte interphase (SEI). Numerous continuum models support its understanding and mitigation by studying SEI growth during…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
Owing to their multiple applications, lithium ferrites are relevant materials for several emerging technologies. For instance, LiFeO2 has been spotted as an alternative cathode material in Li-ion batteries, while LiFe5O8 is the lowest…
Understanding the nature of grain boundary (GB) characteristics in combination with creating low-energy GBs by modifying the processing conditions, so-called GB engineering, is of great importance for controlling and reducing the defect…
An ever present challenge for Li-ion batteries is the formation of metallic dendrites on cycling that dramatically reduces cycle life and leads to the untimely failure of the cell. In this work we investigate the modes of Li-cluster…
The amorphous propagation of microstructures during the electrochemical charging of a battery is the main reason for the capacity decay and short circuit. The charge distribution across the micro-structure is the result of both local and…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
Temperature is known to impact Li-ion battery performance and safety, however, understanding its effect on Li-ion batteries has largely been limited to uniform high or low temperatures. While the insights gathered from such research are…
In order to control the grain structure of multi-crystalline (mc) silicon during directional solidification, the development process of grain boundaries (GBs) with respect to the temperature gradient should be understood. A phase-field…
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important…