505 / 2019-03-19 09:09:35

Interaction and Phase Transition of Compressed NaCl Nanoparticles by Molecular Dynamics Simulations

phase transition, sodium chloride, molecular dynamics simulations, surface energy, size effect

全体主题 > High Pressure Physics and Materials Science

Sodium chloride (NaCl) is often used as a pressure transmitting medium and an internal pressure calibrant in high-pressure experiments. Nanoparticulated NaCl can be easily produced by even manual grinding. Thus, it is necessary to know the particle size effect on phase transition of NaCl in order to calibrate the pressure accurately. In this work, we used molecular dynamics simulations to study the interactions and phase behavior of NaCl nanoparticles under compression. Our results show that the surface energy of NaCl nanoparticles increases with increasing pressure or with decreasing particle size, and the B1-to-B2 phase transition pressure is lowest in nano aggregates, intermediate in individual nanoparticles and highest in bulk materials. The findings from this work will have important implications for guiding the use and manipulation of this common pressure calibrant in high-pressure study.