Phase-field-crystal study of grain boundary premelting and shearing in bcc iron

Adland, Ari; Karma, Alain; Spatschek, Robert; Buta, Dorel; Asta, Mark

doi:10.1103/physrevb.87.024110

Title: Phase-field-crystal study of grain boundary premelting and shearing in bcc iron

Journal Article · Tue Jan 29 00:00:00 EST 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.87.024110· OSTI ID:1906106

Adland, Ari ^[1]; Karma, Alain ^[1]; Spatschek, Robert ^[2]; Buta, Dorel ^[3]; Asta, Mark ^[3]

Northeastern Univ., Boston, MA (United States)
Max-Planck-Inst. für Eisenforschung GmbH, Dusseldorf (Germany)
Univ. of California, Berkeley, CA (United States)

Here, we use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of [001] symmetric tilt grain boundaries (GBs) at high homologous temperature over the complete range of misorientation 0 < θ < 90° in classical models of bcc Fe. We characterize the dependence of the premelted layer width W as a function of temperature and misorientation. In addition, we compute the thermodynamic disjoining potential whose derivative with respect to W represents the structural force between crystal-melt interfaces due to the spatial overlap of density waves. The disjoining potential is also computed by molecular dynamics (MD) simulations, for quantitative comparison with PFC simulations, and coarse-grained amplitude equations (AE) derived from PFC that provide additional analytical insights. We find that, for GBs over an intermediate range of misorientation (θ_min < θ < θ_max), W diverges as the melting temperature is approached from below, corresponding to a purely repulsive disjoining potential, while for GBs outside this range (θ < θ_min or θ_max < θ < 90°) W remains finite at the melting point. In the latter case, W corresponds to a shallow attractive minimum of the disjoining potential. The misorientation range where W diverges predicted by PFC simulations is much smaller than the range predicted by MD simulations when the small dimensionless parameter ε of the PFC model is matched to liquid structure factor properties. However, it agrees well with MD simulations with a lower ε value chosen to match the ratio of bulk modulus and solid-liquid interfacial free energy, consistent with the amplitude-equation prediction that θ_min and 90° – θ_max scale as ~ ε^1/2. The incorporation of thermal fluctuations in PFC is found to have a negligible effect on this range. In response to a shear stress parallel to the GB plane, GBs in PFC simulations exhibit coupled motion normal to this plane or sliding. Furthermore, the coupling factor exhibits a discontinuous change as a function of θ that reflects a transition between two coupling modes.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-07ER46400; FG02-06ER46282; AC02-05CH11231

OSTI ID:: 1906106

Alternate ID(s):: OSTI ID: 1101992

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 87, Issue 2; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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