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Model for diffusion at the microcanonical superheating limit from atomistic computer simulations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0002-2076-5911
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 6, 064102- p.Article in journal (Refereed) Published
Abstract [en]

The diffusion statistics of atoms in a crystal close to the critical superheating temperature was studied in detail using molecular dynamics and Monte Carlo simulations. We present a continuous random-walk model for diffusion of atoms hopping through thermal vacancies. The results obtained from our model suggest that the limit of superheating is precisely the temperature for which dynamic percolation happens at the time scale of a single individual jump. A possible connection between the critical superheating limit and the maximization of the Shannon entropy associated with the distribution of jumps is suggested. As a practical application of our results, we show that an extrapolation of the critical superheating temperature (and therefore an estimation of the melting point) can be performed using only the dynamical properties of the solid state.

Place, publisher, year, edition, pages
2011. Vol. 84, no 6, 064102- p.
Keyword [en]
kinetic stability limit, dynamic percolation, crystals
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-39050DOI: 10.1103/PhysRevB.84.064102ISI: 000293729100001Scopus ID: 2-s2.0-80052359432OAI: oai:DiVA.org:kth-39050DiVA: diva2:439325
Funder
Swedish Research Council
Available from: 2011-09-07 Created: 2011-09-07 Last updated: 2017-12-08Bibliographically approved

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Belonoshko, Anatoly B.Rosengren, Anders

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