Transient melting at the nanoscale: a continuum heat transfer and nonequilibrium molecular dynamics approach
File(s)paper_crystal.pdf (4.63 MB)
Accepted version
Author(s)
Font, Francesc
Bresme, Fernando
Type
Journal Article
Abstract
Transient melting is an ubiquitous phenomenon in nature, which plays an increasingly important role in the processing of nanomaterials. A sound theoretical description of this process is therefore important, both from fundamental and applied points of view. We present a numerical study of transient melting in simple atomic solids using both, continuum theory based on the heat diffusion equation and transient nonequilibrium molecular dynamics simulations. We show that continuum theory provides an accurate description of relevant properties, temperature relaxation, time-dependent internal energy, and dynamics of the melting front. However, deviations between the continuum approach and the molecular dynamics simulations are observed in picosecond time scales depending on the initial temperature used to melt the solid. These deviations are due to the emergence of new time scales associated with the activated character of the melting process. Consistently with this notion, we observe that the closer the initial temperature to the melting temperature of the solid, the longer the time it takes for the system to converge to the continuum solution. For systems investigated here we find a delay in the recovery of the continuum solution of ≲5 to ≲80 ps for initial temperatures between 40 and 25% above the melting temperature of the solid, respectively. We find that the combination of continuum theory and molecular dynamics simulations provides a useful approach to quantify the temperature relaxation and the melting temperature of materials using short molecular dynamics trajectories.
Date Issued
2018-08
Date Acceptance
2018-07-01
Citation
The Journal of Physical Chemistry C, 2018, 122 (30), pp.17481-17489
ISSN
1932-7447
Publisher
American Chemical Society
Start Page
17481
End Page
17489
Journal / Book Title
The Journal of Physical Chemistry C
Volume
122
Issue
30
Copyright Statement
© 2018 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpcc.8b02367
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/J003859/1
Subjects
09 Engineering
03 Chemical Sciences
10 Technology
Physical Chemistry
Publication Status
Published
Date Publish Online
2018-07-10