| Popis: |
Nanoparticles (NPs) are a unique class of material with highly functionalizable surfaces and exciting applications. With a large surface-to-volume ratio and potentially high surface tension, shocked nanoparticles might display unique materials behavior. Using density functional theory, we have simulated high-velocity NP collisions under a variety of conditions. NPs composed of diamond-C, cubic-BN, and diamond-Si were considered with particle sizes up to 3.5 nm diameter. Additional simulations involved NPs that were destabilized by incorporating internal strain. The initial spherical NP structures were carved out of bulk crystals while the NPs with internal strain were constructed as a dense core (compressive strain) encompassed by a thin shell (tensile strain). Both on-axis and off-axis collisions were simulated at 10 km/s relative velocity. The amount of internal strain was artificially increased by creating a dense inner core with bond lengths compressed up to 8%. Collision dynamics, shock propagation, ... |
