Crystal nucleation and the solid-liquid interfacial free energy

The Journal of Chemical Physics
Vladimir G Baidakov, Azat O Tipeev

Abstract

We present the results of molecular dynamics simulation of crystal nucleation in a supercooled Lennard-Jones liquid. Temperature and baric dependences of the nucleation rate, the Zeldovich factor, nucleus size diffusion coefficient, the radius, and the pressure in a critical crystal nucleus are defined in computer simulation. The data obtained have been used in the framework of classical nucleation theory to calculate the effective surface energy of crystal nuclei γ(e). It is shown that the value of γ(e) at T = const exceeds the value of the interfacial free energy at a flat crystal-liquid interface γ(∞) and γ(e) < γ(∞) at p = const.

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Citations

Dec 18, 2013·The Journal of Chemical Physics·Vladimir G BaidakovAzat O Tipeev
May 17, 2014·The Journal of Chemical Physics·V G Baidakov, K S Bobrov
Oct 3, 2015·The Journal of Chemical Physics·Vladimir G Baidakov, Azat O Tipeev
Apr 4, 2015·The Journal of Chemical Physics·Shahrazad M A MalekIvan Saika-Voivod
Feb 16, 2015·The Journal of Chemical Physics·Swetlana Jungblut, Christoph Dellago
Feb 15, 2017·Journal of Chemical Theory and Computation·Hossein EslamiFlorian Müller-Plathe
Jan 17, 2019·Physical Chemistry Chemical Physics : PCCP·Kyoko K Tanaka, Yuki Kimura
Oct 17, 2019·The Journal of Chemical Physics·P Montero de HijesCarlos Vega
Mar 21, 2018·Pharmaceutical Research·Eftychios HadjittofisJerry Y Y Heng
Sep 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Elena M Kirova, Vasily Pisarev
Jul 9, 2019·Entropy·Jürn W P SchmelzerVladimir G Baidakov
Oct 21, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·E M Kirova, V V Pisarev
Aug 18, 2020·The Journal of Physical Chemistry. B·Azat O TipeevJosé P Rino
Sep 5, 2019·The Journal of Physical Chemistry. B·Vladimir G Baidakov, Kseniia R Protsenko

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