Abstract:
:The atomic displacements associated with the freezing of metals and salts are calculated by treating crystal growth as an assignment problem through the use of an optimal transport algorithm. Converting these displacements into timescales based on the dynamics of the bulk liquid, we show that we can predict the activation energy for crystal growth rates, including activation energies significantly smaller than those for atomic diffusion in the liquid. The exception to this success, pure metals that freeze into face-centered cubic crystals with little to no activation energy, are discussed. The atomic displacements generated by the assignment algorithm allows us to quantify the key roles of crystal structure and liquid caging length in determining the temperature dependence of crystal growth kinetics.
journal_name
Proc Natl Acad Sci U S Aauthors
Sun G,Hawken A,Harrowell Pdoi
10.1073/pnas.1915806117subject
Has Abstractpub_date
2020-02-18 00:00:00pages
3421-3426issue
7eissn
0027-8424issn
1091-6490pii
1915806117journal_volume
117pub_type
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