The microstructures and mechanical properties of nanocrystalline Li₂SiO₃: molecular dynamics simulations

Abstract

The microstructures and mechanical properties of nanocrystalline Li2SiO3 have been investigated via molecular dynamics calculations.

Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide

“…The continuous evolution of the Young's modulus indicates that the bonding between grains becomes weaker as D s decreases, which has been widely observed in several systems. 4,7,8 The anomalous mechanical softening phenomenon in bulk nanocrystalline InAs is basically consistent with the inverse Hall-Petch relation, and the corresponding D cri is 35.93 nm in the experimental scope. We further verify this finding using molecular dynamics calculations performed in LAMMPS.…”

“…[4][5][6] With the advent of a range of non-or advanced-powder pressing techniques, the inverse Hall-Petch relation is still being widely discovered experimentally, and also theoretically using rapidly evolving computing technology. [7][8][9] At present, typical techniques that can produce dense nonstructural bulk materials with the inverse Hall-Petch relation include crystallization from amorphous solids 10,11 (CFAS; e.g. NiP and FeSiB soft magnetic composites), high-pressure torsion 12 (HPT; e.g.…”

Enhancing Charging Efficiency with Lithium Silicate in Silicon Composite Anode Materials Through Lithiothermic Reduction Reaction Synthesis

“…Additionally, Shen et al. [ 84 ] conducted a study on the mechanical properties of nano‐crystalline Li 2 SiO 3 based on variations in grain size, employing molecular dynamic calculations. Their findings indicated that when the average grain size of Li 2 SiO 3 is ≈5.12 nm, fractures initiate in a very brief time span upon the occurrence of a strain ranging from 0.39 to 0.41.…”

Topology Optimized Prelithiated SiO Anode Materials for Lithium‐Ion Batteries

“…It is widely accepted that mechanical strength of the nanocrystalline metals and ceramics less than a few tens of nanometer follows the inverse Hall–Petch relationship. [ 69–72 ] Recently, Shen et al. predicted that Young's modulus and yield strength of nanocrystalline Li 2 SiO 3 woul follow the inverse Hall‐Petch relation with a mean grain size below 7.38 nm.…”

“…It is widely accepted that mechanical strength of the nanocrystalline metals and ceramics less than a few tens of nanometer follows the inverse Hall-Petch relationship. [69][70][71][72] Recently, Shen et al predicted that Young's modulus and yield strength of nanocrystalline Li 2 SiO 3 woul follow the inverse Hall-Petch relation with a mean grain size below 7.38 nm. [72] This theoretical calculation suggested that Li 2 SiO 3 as an inactive buffer matrix in the L67_550 did not effectively accommodate the volume expansion of the Si phase during cycling because the grain size of Li 2 SiO 3 in L67_550 was too fine, as found in Figure 1b, to sustain the mechanical integrity of the L67_550 material.…”