Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation.

ABSTRACT: Homogeneous nucleation from an undercooled iron melt is investigated by the statistical sampling of million-atom molecular dynamics (MD) simulations performed on a graphics processing unit (GPU). Fifty independent instances of isothermal MD calculations with one million atoms in a quasi-two-dimensional cell over a nanosecond reveal that the nucleation rate and the incubation time of nucleation as functions of temperature have characteristic shapes with a nose at the critical temperature. This indicates that thermally activated homogeneous nucleation occurs spontaneously in MD simulations without any inducing factor, whereas most previous studies have employed factors such as pressure, surface effect, and continuous cooling to induce nucleation. Moreover, further calculations over ten nanos

SUBMITTER: Shibuta Y 

PROVIDER: S-EPMC4550917 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature