Theoretical and experimental advances in high-pressure behaviors of nanoparticles

L Meng, TV Vu, LJ Criscenti, TA Ho, Y Qin… - Chemical …, 2023‏ - ACS Publications
Using compressive mechanical forces, such as pressure, to induce crystallographic phase
transitions and mesostructural changes while modulating material properties in …

Molecular dynamics simulation of the shock response of materials: A tutorial

P Wen, G Tao, DE Spearot, SR Phillpot - Journal of Applied Physics, 2022‏ - pubs.aip.org
The aim of this Tutorial is to help new researchers understand how to perform molecular
dynamics (MD) simulations of the shock response of materials and to provide a brief …

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

AP Thompson, HM Aktulga, R Berger… - Computer physics …, 2022‏ - Elsevier
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

R Ravelo, TC Germann, O Guerrero, Q An… - Physical Review B …, 2013‏ - APS
We report on large-scale nonequilibrium molecular dynamics simulations of shock wave
compression in tantalum single crystals. Two new embedded atom method interatomic …

Thermal decomposition of RDX from reactive molecular dynamics

A Strachan, EM Kober, ACT Van Duin… - The Journal of …, 2005‏ - pubs.aip.org
A molecular level understanding of condensed-matter chemistry is a central problem in
many areas of chemistry and materials science. Despite the enormous experimental and …

First-principles and classical molecular dynamics simulation of shocked polymers

TR Mattsson, JMD Lane, KR Cochrane… - Physical Review B …, 2010‏ - APS
Density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of
the principal shock Hugoniot are presented for two hydrocarbon polymers, polyethylene …

High explosive ignition through chemically activated nanoscale shear bands

MP Kroonblawd, LE Fried - Physical Review Letters, 2020‏ - APS
Shock initiation and detonation of high explosives is considered to be controlled through hot
spots, which are local regions of elevated temperature that accelerate chemical reactions …

Atomistic simulations of shock-induced transformations and their orientation dependence in bcc Fe single crystals

K Kadau, TC Germann, PS Lomdahl, BL Holian - Physical Review B …, 2005‏ - APS
By multimillion-atom classical molecular dynamics simulations employing an embedded
atom method potential, we investigate shock-induced phase transformations in body …

Multiscale modeling of shock wave localization in porous energetic material

MA Wood, DE Kittell, CD Yarrington, AP Thompson - Physical Review B, 2018‏ - APS
Shock wave interactions with defects, such as pores, are known to play a key role in the
chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied …

Shock-induced amorphization in silicon carbide

S Zhao, R Flanagan, EN Hahn, B Kad, BA Remington… - Acta Materialia, 2018‏ - Elsevier
While silicon carbide (SiC) has been predicted to undergo pressure-induced amorphization,
the microstructural evidence of such a drastic phase change is absent as its brittleness …