相关论文: Atomistic modeling of bulk and grain boundary diff…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
Argyrodite solid electrolytes, such as Li$_6$PS$_5$Cl, exhibit some of the highest known superionic conductivities. Yet, the mechanistic understanding of Li$^+$ transport in realistic argyrodite microstructures -- where atomic-scale…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
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…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Oxide solid electrolytes (OSEs) have the potential to achieve improved safety and energy density for lithium-ion batteries, but their high grain-boundary (GB) resistance is a general bottleneck. In the most well studied perovskite OSE,…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…