Method for computing short-range forces between solid-liquid interfaces driving grain boundary premelting

Hoyt, J. J.; Olmsted, David; Jindal, Saryu; Asta, Mark; Karma, Alain

doi:10.1103/physreve.79.020601

Method for computing short-range forces between solid-liquid interfaces driving grain boundary premelting

Journal Article · Fri Feb 13 00:00:00 EST 2009 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

DOI:https://doi.org/10.1103/physreve.79.020601· OSTI ID:1906038

Hoyt, J. J. ^[1]; Olmsted, David ^[2]; Jindal, Saryu ^[3]; Asta, Mark ^[3]; ^[4]

McMaster Univ., Hamilton, ON (Canada); Northeastern University
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of California, Davis, CA (United States)
Northeastern Univ., Boston, MA (United States)

Here, we present a molecular dynamics based method for accurately computing short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is based on monitoring the fluctuations of the liquid layer width at different temperatures to extract the excess interfacial free energy as a function of this width. The method is illustrated for a high-energy Σ9 twist boundary in pure Ni. The short-range repulsion driving premelting is found to be dominant in comparison to long-range dispersion and entropic forces and consistent with previous experimental findings that nanometer-scale layer widths may be observed only very close to the melting point.

View Accepted Manuscript (DOE)

Research Organization:: Northeastern Univ., Boston, MA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000; FG02-01ER45910; FG02-07ER46400

OSTI ID:: 1906038

Journal Information:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics Journal Issue: 2 Vol. 79; ISSN 1539-3755

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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