分子动力学
热力学
介观物理学
材料科学
相(物质)
焓
非平衡态热力学
化学物理
物理
凝聚态物理
量子力学
作者
M. Guerdane,Frank Wendler,Denis Danilov,H. Teichler,Britta Nestler
标识
DOI:10.1103/physrevb.81.224108
摘要
We compare results from molecular dynamics simulations with those from phase-field modeling concerning the solidification and melting kinetics of a planar ${[{\text{Ni}}_{c}{\text{Zr}}_{1\ensuremath{-}c}]}_{\text{liquid}}{\text{-Zr}}_{\text{crystal}}$ interface. Our study is an illustration that both approaches may predict the same quantitative physical description when the key parameters calculated within the atomistic molecular dynamics approach are used to construct the mesoscopic phase-field model. We show in this way that a thermodynamic consistent phase-field model can be applied down to the range of atomic structure. At the same time, molecular dynamics simulation seems to be capable to treat correctly relaxation dynamics, driven by thermodynamic forces, in a nonequilibrium state of solidification and melting. We discuss, in particular, how the free energy from atomistic calculations is used to design the phase dependent free-energy density in the phase-field model. Bridging the gap between both simulation approaches contributes to a better understanding of the thermodynamic and kinetic processes underlying the solidification and melting processes in alloys out of chemical equilibrium. The effective thermodynamic enhancement of the diffusivity through the strong negative enthalpy of mixing in the NiZr solution is discussed.
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