[HTML][HTML] Transition metal impurities in carbon-based materials: Pitfalls, artifacts and deleterious effects
W Kiciński, S Dyjak - Carbon, 2020 - Elsevier
From carbides in steel to cobalt–carbon covalent bonds in vitamin B 12, transition metal (TM)–
carbon interactions play a critical role in so many aspects of human life that we rarely realize …
carbon interactions play a critical role in so many aspects of human life that we rarely realize …
Electrochemomechanical degradation of high-capacity battery electrode materials
Enormous efforts have been undertaken to develop rechargeable batteries with new
electrode materials that not only have superior energy and power densities, but also are …
electrode materials that not only have superior energy and power densities, but also are …
Inward lithium-ion breathing of hierarchically porous silicon anodes
Silicon has been identified as a highly promising anode for next-generation lithium-ion
batteries (LIBs). The key challenge for Si anodes is large volume change during the …
batteries (LIBs). The key challenge for Si anodes is large volume change during the …
A chemo-mechanical model of lithiation in silicon
We present a chemo-mechanical model to investigate the lithiation-induced phase
transformation, morphological evolution, stress generation and fracture in crystalline silicon …
transformation, morphological evolution, stress generation and fracture in crystalline silicon …
Decoding Electrochemical Processes of Lithium‐Ion Batteries by Classical Molecular Dynamics Simulations
Lithium‐ion batteries (LIBs) have played an essential role in the energy storage industry and
dominated the power sources for consumer electronics and electric vehicles. Understanding …
dominated the power sources for consumer electronics and electric vehicles. Understanding …
Chemomechanical modeling of lithiation-induced failure in high-volume-change electrode materials for lithium ion batteries
S Zhang - npj Computational Materials, 2017 - nature.com
The rapidly increasing demand for efficient energy storage systems in the last two decades
has stimulated enormous efforts to the development of high-capacity, high-power, durable …
has stimulated enormous efforts to the development of high-capacity, high-power, durable …
Corrosive fracture of electrodes in Li-ion batteries
Fracture in electrochemical systems is often corrosive in nature. In Li-ion batteries, Li
reaction causes embrittlement of the host material and typically results in a decrease of …
reaction causes embrittlement of the host material and typically results in a decrease of …
Surface coating constraint induced self-discharging of silicon nanoparticles as anodes for lithium ion batteries
One of the key challenges of Si-based anodes for lithium ion batteries is the large volume
change upon lithiation and delithiation, which commonly leads to electrochemi-mechanical …
change upon lithiation and delithiation, which commonly leads to electrochemi-mechanical …
Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures
We demonstrate how machine-learning based interatomic potentials can be used to model
guest atoms in host structures. Specifically, we generate Gaussian approximation potential …
guest atoms in host structures. Specifically, we generate Gaussian approximation potential …
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF
A Ostadhossein, ED Cubuk, GA Tritsaris… - Physical Chemistry …, 2015 - pubs.rsc.org
Silicon (Si) has been recognized as a promising anode material for the next-generation high-
capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in …
capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in …