Multi-scale and multi-domain mathematical models capable of modelling main electrochemical reactions, side reactions heat generation can reduce the time cost lithium-ion battery development deployment, since these processes decisively influence performance, durability safety batteries. Experimental evidences clearly indicate importance interplay between electric thermal boundary conditions, cell design applied materials, as well implications batteries, which are not yet captured to a...

Hysteresis is a general phenomenon regularly observed in various materials. Usually, hysteretic behavior an intrinsic property that cannot be circumvented the nonequilibrium operation of system. Herein, it shown that, at least with regard to phase-separating battery materials, possible enter (deeply) loop finite currents. This newly electric response electrode, which inherent related its microscopic origin arising from (significant) share active material residing intraparticle...

The morphology of the eutectic chromium carbides in microstructure as-cast AISI D2 tool steel was modified by adding small amounts rare-earth elements (REEs) to melt. As a result these REE additions carbide morphological type changed from lamellar globular. Similar phenomena have already been reported for various steels, but no complete theoretical explanation has provided. Here, we propose new model that is derived first-principles thermodynamic calculations based on phase-field modeling...

The paper proposes an advanced continuum level modelling framework characterized by a more consistent virtual representation of electrode topology to enhance prediction capability and generality porous theory based models. proposed framework, therefore, establishes the missing link between mesoscopic scale with detailed 3D single cell scale, where interrelation real was missing. This is established elaborating unified approach for materials significantly different topologies active material...

It has been shown previously that the governing equations defining continuum level processes in electrochemical cells can be mapped into appropriate extended equivalent circuits, also known as transmission line models (TLMs). Here we present a derivation which results direct construction of TLM from widely used concentrated solution theory (CST) for porous electrodes originally proposed by Newman. The final result is set directly connect main parameters CST electrode (electrolyte...

We unreveal mechanistic background of the presence chemical inductive effects in phase separating ion intercalation energy storage materials, particular lithium iron phosphate (LFP) and titanate oxide (LTO), by applying a detailed field model. These materials feature fast (de)intercalation slow diffusion relaxation phenomena, which are prerequisites for observing such effects. The results based on model analytical considerations, show that all equilibrium states lie within miscibility gap...

Electrochemical impedance spectroscopy (EIS) is essential for non-invasive battery characterization. This paper addresses the challenge of adequate interpretation EIS spectra, which are often complicated by overlapping internal phenomena occurring on similar time scales. We present, first time, a high-fidelity numerical time-domain electrochemical model that can virtually replicate experimental spectra with three superimposed high-frequency semicircles, transition to diffusion tail at...

Abstract The chemical potential of lithium in Li x FePO 4 active cathode nanoparticles and the surface free energy between electrolyte were determined with novel thermodynamically consistent application regular solution theory. Innovative consideration crystal anisotropy accounts for determination dependency on mechanistically derived enthalpy mixing phase boundary gradient penalty. This enabled analytic, thickness LiFe P O , which is good agreement experimental observations. obtained...

A new mechanistically derived 0D model of a phase separating active cathode particle was designed for use in multi porous electrode theory based model. The proposed obtained by integration dynamic equations the spatially resolved single model, on regular solution theory. described analytic procedure yields thermodynamically consistent that preserves physicochemical relevance and reduces computational times up to six orders magnitude. Besides its efficiency, features high levels consistency...

The use of hydrogen fuel cells as a mobile source electricity could prove key to the future decarbonisation heavy-duty road and marine transportation. Due complex interplay various physicochemical processes in cells, further development these devices will depend on concerted efforts by researchers from fields, who often lack in-depth knowledge different aspects cell operation. These gaps can be filled information that is scattered wide range literature, but rarely covered concise condensed...

The purpose of this research was to evaluate the biodegradability a cast FeMn17 alloy that processed by hot rolling and annealing, which influenced both mechanical corrosion properties alloy.The behaviour in-vitro were investigated light microscopy, scanning electron X-ray diffraction immersion tests in Hank's solution.Compared pure Fe, has better (higher rate).We showed additionally improves biodegradability, while annealing process lowers alloy.

The use of hydrogen fuel cells as a mobile source electricity might prove to be keystone in future decarbonization heavy duty road and marine transport. Due complex interplay various physicochemical processes the cells, further development these devices will rely on concerted effort researchers from fields, e.g. chemistry, physics, electric mechanical engineering. This results knowledge gaps which are filled by information, dispersed wide range literature, but rarely covered short condensed...

Hysteresis is a general phenomenon regularly observed in measurements of various materials properties such as magnetism, elasticity, capillary pressure, adsorption, battery voltage etc. Usually, the hysteretic behaviour an intrinsic property that cannot be avoided or circumvented dynamic operation system. Here we show, however, at least regards phase‐separating materials, one can enter (deeply) into loop specific, yet realistic, transient operating conditions. Within (significant) portion...

Models of Li-ion batteries addressing a particular scale—from atomistic to continuum—have reached certain level maturity. Meanwhile, consistent multi-scale modelling approaches are still in their infancy despite large potential boost the accuracy and prediction capability battery models. As an answer this challenge, paper presents advanced quasi-3D model active electrode material that tackles one main deficiencies porous-electrode theory (PET) based models which arises from poor...

The transmission line model (TLM) is a powerful tool to describe different physicochemical processes and therefore frequently used for the simulation of battery fuel cell performance. Despite fact that TLMs exhibit spatial resolution, there still are challenges when applying realistic geometries modelling arbitrary direct alternate current operations. To resolve this long-standing challenge, we developed methodology designing TLMs, which enables adequate operations on simplified active...

Abstract Phase field models are an important mesoscale method that serves as a bridge between the atomic scale and macroscale, used for modeling complex phenomena at microstructure level. Machine learning can be employed to accelerate these simulations, enabling faster more efficient analyses. However, development of new machine algorithms depends on access extensive datasets. This work introduces accessible well-documented dataset aimed benchmarking algorithms. We validate with benchmark...

Lithium iron phosphate (LFP)-based batteries, as well their mixed analogues, such lithium manganese are gaining importance owing to high safety, power density, acceptable energy durability, lack of resource-limiting critical metals, and especially excellent price-performance ratio. However, these phase-separating active materials characterized by several intriguing phenomena, for example inherent voltage hysteresis, when subjected finite (nearly) constant currents [1], newly reported...

Phase separating Li-ion battery cell cathode materials feature a well-known phenomenon called the memory effect. It manifests itself as an abnormal change in working voltage being dependent on cycling history. was only recently that plausible mechanistic reasoning of effect batteries proposed. However, existing literature does still not consistently reveal phenomenological background for onset or absence This paper provides strong experimental and theoretical evidence phase materials....

A new quantitative metallographic method to distinguish the morphology of lamellar from globular eutectic carbides in micrographs steel was developed.The analytical image-processing uses a standard interception evaluate anisotropy analyzed surface features.On basis degree samples can be distinguished morphology.In comparison similar existing methods, our enables user uniquely specify investigated image region.In this way it is especially useful for boundary cases, where both morphological...

We discover presence of chemical inductive effects in phase separating ion intercalation energy storage materials, specifically lithium iron phosphate (LFP) and also titanate oxide (LTO). These materials features fast (de)intercalation slow diffusion relaxation phenomena which are prerequisites for observing such effects. Presented finding is supported by the mechanistic model analytical reasoning indicating that all equilibrium states lay inside miscibility gap material exhibit strong...

A strong demand on simultaneous increases in energy and power densities, as well a prolonged lifetime, increased safety of batteries at low battery costs, calls for virtual prototyping with predictive models the early development phase.To present significant progress area advanced continuum Li-ion this paper presents: a) an innovative modelling framework that more consistently reproduces real multi-particle size distributions electrode topology, b) application thermodynamically based...