Related papers: Decoding lithium's subtle phase stability with a m…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
We perform phase-field simulations of the electrodeposition process that forms dendrites within metal-anode batteries including anisotropic representation. We describe the evolution of a phase field, the lithium-ion concentration, and an…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…
Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon-phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
All-solid-state batteries are expected to enable batteries with high energy density with the use of lithium metal anodes. Although solid electrolytes are believed to be mechanically strong enough to prevent lithium dendrites from…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are…
The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural network potential (NNP) of Au-Li binary systems…
We present a coupled mechanistic approach that elucidates the intricate interplay between stress and electrochemistry, enabling the prediction of the onset of instabilities in Li-metal anodes and the solid electrolyte interphase (SEI) in…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
For understanding the stability of Co-free positive electrode material, LiNi0.5Mn0.5O2 was synthesized with different addition amount of lithium during calcination. The valence states of transition metal in the prepared samples were…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…