---
_id: '9688'
abstract:
- lang: eng
  text: The properties of the interface between solid and melt are key to solidification
    and melting, as the interfacial free energy introduces a kinetic barrier to phase
    transitions. This makes solidification happen below the melting temperature, in
    out-of-equilibrium conditions at which the interfacial free energy is ill defined.
    Here we draw a connection between the atomistic description of a diffuse solid-liquid
    interface and its thermodynamic characterization. This framework resolves the
    ambiguities in defining the solid-liquid interfacial free energy above and below
    the melting temperature. In addition, we introduce a simulation protocol that
    allows solid-liquid interfaces to be reversibly created and destroyed at conditions
    relevant for experiments. We directly evaluate the value of the interfacial free
    energy away from the melting point for a simple but realistic atomic potential,
    and find a more complex temperature dependence than the constant positive slope
    that has been generally assumed based on phenomenological considerations and that
    has been used to interpret experiments. This methodology could be easily extended
    to the study of other phase transitions, from condensation to precipitation. Our
    analysis can help reconcile the textbook picture of classical nucleation theory
    with the growing body of atomistic studies and mesoscale models of solidification.
article_number: '180102'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Gareth A.
  full_name: Tribello, Gareth A.
  last_name: Tribello
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: Cheng B, Tribello GA, Ceriotti M. Solid-liquid interfacial free energy out
    of equilibrium. <i>Physical Review B - Condensed Matter and Materials Physics</i>.
    2015;92(18). doi:<a href="https://doi.org/10.1103/physrevb.92.180102">10.1103/physrevb.92.180102</a>
  apa: Cheng, B., Tribello, G. A., &#38; Ceriotti, M. (2015). Solid-liquid interfacial
    free energy out of equilibrium. <i>Physical Review B - Condensed Matter and Materials
    Physics</i>. American Physical Society. <a href="https://doi.org/10.1103/physrevb.92.180102">https://doi.org/10.1103/physrevb.92.180102</a>
  chicago: Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “Solid-Liquid
    Interfacial Free Energy out of Equilibrium.” <i>Physical Review B - Condensed
    Matter and Materials Physics</i>. American Physical Society, 2015. <a href="https://doi.org/10.1103/physrevb.92.180102">https://doi.org/10.1103/physrevb.92.180102</a>.
  ieee: B. Cheng, G. A. Tribello, and M. Ceriotti, “Solid-liquid interfacial free
    energy out of equilibrium,” <i>Physical Review B - Condensed Matter and Materials
    Physics</i>, vol. 92, no. 18. American Physical Society, 2015.
  ista: Cheng B, Tribello GA, Ceriotti M. 2015. Solid-liquid interfacial free energy
    out of equilibrium. Physical Review B - Condensed Matter and Materials Physics.
    92(18), 180102.
  mla: Cheng, Bingqing, et al. “Solid-Liquid Interfacial Free Energy out of Equilibrium.”
    <i>Physical Review B - Condensed Matter and Materials Physics</i>, vol. 92, no.
    18, 180102, American Physical Society, 2015, doi:<a href="https://doi.org/10.1103/physrevb.92.180102">10.1103/physrevb.92.180102</a>.
  short: B. Cheng, G.A. Tribello, M. Ceriotti, Physical Review B - Condensed Matter
    and Materials Physics 92 (2015).
date_created: 2021-07-19T10:07:22Z
date_published: 2015-11-01T00:00:00Z
date_updated: 2021-08-09T12:38:49Z
day: '01'
doi: 10.1103/physrevb.92.180102
extern: '1'
external_id:
  arxiv:
  - '1511.08668'
intvolume: '        92'
issue: '18'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1511.08668
month: '11'
oa: 1
oa_version: Preprint
publication: Physical Review B - Condensed Matter and Materials Physics
publication_identifier:
  eissn:
  - 1550-235X
  issn:
  - 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Solid-liquid interfacial free energy out of equilibrium
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 92
year: '2015'
...