Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients

Yi, Peng; Ruan, Dihui; Weihs, Timothy P.; Falk, Michael L.

doi:10.1021/acs.jpcc.0c08591

Title: Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients

Journal Article · Thu Oct 15 00:00:00 EDT 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c08591· OSTI ID:1774169

^[1]; Ruan, Dihui ^[1]; Weihs, Timothy P. ^[1];

^[1]

Johns Hopkins Univ., Baltimore, MD (United States)

Simulations of isothermal homogeneous nucleation from deeply undercooled amorphous melts exhibit systematic variations in nucleation behavior depending upon the strength of an imposed composition gradient. Data from molecular dynamics (MD) simulations in a model Ni/Al system permit quantification of the nucleation rate of the NiAl-B2 intermetallic phase and indicate that nucleation proceeds in a polymorphous mode. The nucleation rate decreases with increasing gradient, and nucleation is completely suppressed above a critical gradient. Based on an argument of crystal nucleus stability, a simple estimate provides good prediction of the critical gradient. Here, a modified classical nucleation model parameterized with thermodynamic and kinetic quantities calculated independently predicts the nucleation rates and their variation with the imposed gradient, matching the MD results very well.

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Research Organization:: Johns Hopkins Univ., Baltimore, MD (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019217

OSTI ID:: 1774169

Journal Information:: Journal of Physical Chemistry. C, Vol. 124, Issue 43; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients

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