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We use the phase-field-crystal (PFC) method to investigate the equilibriumpremelting and nonequilibrium shearing behaviors of $[001]$ symmetric tiltgrain boundaries (GBs) at high homologous temperature over the complete rangeof misorientation $0<\theta<90^\circ$ in classical models of bcc Fe. Wecharacterize the dependence of the premelted layer width $W$ as a function oftemperature and misorientation and compute the thermodynamic disjoiningpotential whose derivative with respect to $W$ represents the structural forcebetween 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, andcoarse-grained amplitude equations (AE) derived from PFC that provideadditional analytical insights. We find that, for GBs over an intermediaterange of misorientation ($\theta_{\rm min}<\theta<\theta_{\rm max}$), $W$diverges as the melting temperature is approached from below, corresponding toa purely repulsive disjoining potential, while for GBs outside this range($\theta<\theta_{\rm min}$ or $\theta_{\rm max}<\theta<90^\circ$), $W$ remainsfinite at the melting point, with its value corresponding to a shallowattractive minimum of the disjoining potential. In response to a shear stressparallel to the GB plane, GBs in PFC simulations exhibit coupled motion normalto this plane, with a discontinuous change of the coupling factor as a functionof $\theta$ that reflects a transition between two coupling modes, and/orsliding (shearing of the two grains). The coupling factor for the two couplingmodes is in excellent quantitative agreement with previous theoreticalpredictions [J. W. Cahn, Y. Mishin, and A. Suzuki, Acta Mater. 54, 4953(2006)].

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