Publication Date

2-23-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

OSTI ID+

1422757

Report Number

IS-J 9567

DOI

10.1103/PhysRevLett.120.085703

Journal Title

Physical Review Letters

Volume Number

120

Issue Number

8

First Page

085703

Abstract

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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