Using a novel electrochemical phase-field model, we question the common belief that Li X
FePO4 nanoparticles always separate into Li-rich and Li-poor phases during battery …

Simulations of crystal deformation and structural transformation may generate complex
datasets involving networks with million to billion chemical bonds which makes local …

In the last few decades, a variety of brittle materials (ceramics and glasses) have found new
applications in the armor, nuclear and semiconductor, and energy storage industries …

Fracture toughness, rather than strength, is often the limiting factor of structural materials.
Develo** new base materials with improved fracture toughness often takes more than a …

We report depressurization amorphization of single-crystal boron carbide (B 4 C)
investigated by in situ high-pressure Raman spectroscopy. It was found that localized …

Melting has long been used to join metallic materials, from welding to selective laser melting
in additive manufacturing. In the same school of thought, localized melting has been …

The conversion of work into heat is one of the most significant characteristics of plastic
deformation, especially in a high strain rate regime. The quantitative characterization of the …

A scalable parallel algorithm has been designed to study long-time dynamics of many-atom
systems based on the nudged elastic band method, which performs mutually constrained …

Large-scale molecular dynamics simulations are used to investigate shock-induced damage
and fracture in 3C single bond SiC single crystals at an elevated initial temperature of 2000 …

Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to
detonation. Shock sensitivity measurements provide widely varying results, and quantum …